Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_methanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-45608.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= 45610. 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 6-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=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 0.73495 -1.69416 2.61963 F -3.55083 -0.92746 1.7826 F -6.9686 -0.87903 -1.42288 O -0.77211 0.22849 -1.24192 N -2.07894 1.97987 0.73694 N 1.54102 -1.09322 0.26208 N -1.8056 2.68128 -0.38372 N -3.65712 3.49345 0.62114 N 8.56325 1.0303 -1.71228 C -1.48856 -0.23737 -0.12619 C -0.88273 -1.61234 0.2827 C -1.33122 0.78117 1.03062 C -2.97135 -0.42136 -0.46303 C -0.80282 -2.55515 -0.91906 C 0.47415 -1.44722 0.90459 C -3.93106 -0.75417 0.49212 C -3.426 -0.25301 -1.77171 C 2.63471 -0.98964 1.08808 C -5.27637 -0.9129 0.20201 C -4.7658 -0.40398 -2.11496 C -3.19237 2.46682 1.30939 C 2.38472 -1.2762 2.40745 C -5.67323 -0.73103 -1.1167 C 3.91744 -0.57514 0.50777 C -2.77983 3.57781 -0.40452 C 5.11809 -0.65709 1.22725 C 3.94366 -0.07831 -0.80365 C 6.31368 -0.24421 0.66109 C 5.13518 0.33577 -1.37892 C 6.32884 0.25747 -0.64836 C 7.56079 0.68351 -1.23591 H -1.55416 -2.03445 1.03896 H -0.27258 1.03501 1.12618 H -1.69307 0.38242 1.97737 H -0.11698 -2.14642 -1.66233 H -1.7884 -2.67819 -1.37604 H -0.43772 -3.53708 -0.60664 H -0.95079 1.18588 -1.311 H -2.6909 -0.00353 -2.52914 H -5.98923 -1.1667 0.97781 H -5.11177 -0.27154 -3.13428 H -3.61419 2.04769 2.21202 H 3.06514 -1.25256 3.24705 H -2.84868 4.32009 -1.18728 H 5.12369 -1.06093 2.23532 H 3.01099 -0.02334 -1.35574 H 7.24184 -0.31141 1.21977 H 5.15247 0.72293 -2.39289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7522 estimate D2E/DX2 ! ! R2 R(1,22) 1.7151 estimate D2E/DX2 ! ! R3 R(2,16) 1.3564 estimate D2E/DX2 ! ! R4 R(3,23) 1.3393 estimate D2E/DX2 ! ! R5 R(4,10) 1.4054 estimate D2E/DX2 ! ! R6 R(4,38) 0.9764 estimate D2E/DX2 ! ! R7 R(5,7) 1.35 estimate D2E/DX2 ! ! R8 R(5,12) 1.443 estimate D2E/DX2 ! ! R9 R(5,21) 1.3433 estimate D2E/DX2 ! ! R10 R(6,15) 1.2947 estimate D2E/DX2 ! ! R11 R(6,18) 1.3745 estimate D2E/DX2 ! ! R12 R(7,25) 1.3241 estimate D2E/DX2 ! ! R13 R(8,21) 1.3205 estimate D2E/DX2 ! ! R14 R(8,25) 1.3523 estimate D2E/DX2 ! ! R15 R(9,31) 1.1628 estimate D2E/DX2 ! ! R16 R(10,11) 1.5572 estimate D2E/DX2 ! ! R17 R(10,12) 1.5493 estimate D2E/DX2 ! ! R18 R(10,13) 1.5317 estimate D2E/DX2 ! ! R19 R(11,14) 1.5295 estimate D2E/DX2 ! ! R20 R(11,15) 1.5017 estimate D2E/DX2 ! ! R21 R(11,32) 1.0959 estimate D2E/DX2 ! ! R22 R(12,33) 1.0928 estimate D2E/DX2 ! ! R23 R(12,34) 1.0892 estimate D2E/DX2 ! ! R24 R(13,16) 1.3943 estimate D2E/DX2 ! ! R25 R(13,17) 1.3956 estimate D2E/DX2 ! ! R26 R(14,35) 1.0908 estimate D2E/DX2 ! ! R27 R(14,36) 1.0933 estimate D2E/DX2 ! ! R28 R(14,37) 1.0932 estimate D2E/DX2 ! ! R29 R(16,19) 1.3854 estimate D2E/DX2 ! ! R30 R(17,20) 1.3913 estimate D2E/DX2 ! ! R31 R(17,39) 1.0846 estimate D2E/DX2 ! ! R32 R(18,22) 1.3731 estimate D2E/DX2 ! ! R33 R(18,24) 1.4676 estimate D2E/DX2 ! ! R34 R(19,23) 1.3891 estimate D2E/DX2 ! ! R35 R(19,40) 1.0837 estimate D2E/DX2 ! ! R36 R(20,23) 1.3881 estimate D2E/DX2 ! ! R37 R(20,41) 1.0846 estimate D2E/DX2 ! ! R38 R(21,42) 1.0809 estimate D2E/DX2 ! ! R39 R(22,43) 1.0809 estimate D2E/DX2 ! ! R40 R(24,26) 1.4021 estimate D2E/DX2 ! ! R41 R(24,27) 1.4026 estimate D2E/DX2 ! ! R42 R(25,44) 1.0809 estimate D2E/DX2 ! ! R43 R(26,28) 1.3858 estimate D2E/DX2 ! ! R44 R(26,45) 1.086 estimate D2E/DX2 ! ! R45 R(27,29) 1.3864 estimate D2E/DX2 ! ! R46 R(27,46) 1.0852 estimate D2E/DX2 ! ! R47 R(28,30) 1.4023 estimate D2E/DX2 ! ! R48 R(28,47) 1.0854 estimate D2E/DX2 ! ! R49 R(29,30) 1.4017 estimate D2E/DX2 ! ! R50 R(29,48) 1.0855 estimate D2E/DX2 ! ! R51 R(30,31) 1.4298 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2976 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.733 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7108 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4647 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.0826 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.2135 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.4651 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.4445 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.627 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.8488 estimate D2E/DX2 ! ! A11 A(4,10,13) 111.0233 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1771 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.1671 estimate D2E/DX2 ! ! A14 A(12,10,13) 109.967 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.9953 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.2962 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.4366 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.2398 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.6817 estimate D2E/DX2 ! ! A20 A(15,11,32) 108.069 estimate D2E/DX2 ! ! A21 A(5,12,10) 109.9704 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.0751 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.9924 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.4432 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.9996 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3211 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.9816 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.4713 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.5468 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.7092 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.5286 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.2772 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9141 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7427 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.6282 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.6781 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.6225 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.6866 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.2923 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.181 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.525 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.1391 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.5043 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3551 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.636 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.629 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.7266 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.467 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.0442 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.4886 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5324 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7237 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7438 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5751 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.5988 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.8257 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.1735 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.9801 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.8419 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6133 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5977 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.7889 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9397 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.0824 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.9777 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.0341 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.546 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4182 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7786 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.1642 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.0511 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6516 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5242 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8241 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.8276 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.5987 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.5725 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9299 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.518 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5521 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.8323 estimate D2E/DX2 ! ! A82 A(28,30,31) 119.9738 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.1936 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.93 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9563 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3126 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.4482 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3072 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 178.9781 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -162.0821 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -42.6828 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 78.4995 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 172.0506 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.9479 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.4642 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.34 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 179.0508 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 110.5485 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -130.6473 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -11.9365 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.3838 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.8266 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -171.2719 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 8.9385 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2226 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.4942 estimate D2E/DX2 ! ! D22 D(15,6,18,22) -0.0239 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.0404 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.2411 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.2964 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.1397 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.0817 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.5518 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9204 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.4455 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.7367 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -170.7422 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.9947 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -46.8125 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.7086 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.1488 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.6689 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.1478 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 71.4399 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -47.7515 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -168.4755 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -170.7626 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 70.046 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -50.678 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -50.3866 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -169.5781 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 69.698 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -173.8795 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 5.8822 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 67.6279 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -112.6104 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -53.3567 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 126.4051 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 63.9486 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.1712 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.3013 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -59.8393 estimate D2E/DX2 ! ! D58 D(15,11,14,36) -179.9592 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 59.9108 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.719 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 61.1612 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -58.9689 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 108.2859 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.3339 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -128.1007 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 53.2795 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -8.2412 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 173.139 estimate D2E/DX2 ! ! D69 D(10,13,16,2) -0.0514 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.4688 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.8218 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.3016 estimate D2E/DX2 ! ! D73 D(10,13,17,20) -179.6215 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.8144 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.155 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.409 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7242 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.1144 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1945 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.644 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.0858 estimate D2E/DX2 ! ! D82 D(13,17,20,41) 179.9987 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.6377 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.4494 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2584 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -178.9549 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.1813 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.032 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -169.2904 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 10.9139 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 11.8251 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -167.9707 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9928 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0683 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.1695 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.906 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8734 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.2028 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0413 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8825 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.2355 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.6721 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.5605 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -178.5319 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.3126 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.5391 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.4893 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.659 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.2435 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8365 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 178.8588 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.7342 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.103 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8012 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9512 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.047 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.1511 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9582 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.4461 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.361 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.221 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9724 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.8739 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0673 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 0.734949 -1.694159 2.619628 2 9 0 -3.550832 -0.927455 1.782602 3 9 0 -6.968598 -0.879033 -1.422878 4 8 0 -0.772109 0.228489 -1.241917 5 7 0 -2.078944 1.979870 0.736941 6 7 0 1.541016 -1.093218 0.262082 7 7 0 -1.805604 2.681276 -0.383723 8 7 0 -3.657115 3.493452 0.621137 9 7 0 8.563254 1.030296 -1.712280 10 6 0 -1.488555 -0.237370 -0.126192 11 6 0 -0.882726 -1.612338 0.282696 12 6 0 -1.331223 0.781174 1.030620 13 6 0 -2.971351 -0.421358 -0.463025 14 6 0 -0.802818 -2.555147 -0.919062 15 6 0 0.474147 -1.447218 0.904591 16 6 0 -3.931064 -0.754172 0.492121 17 6 0 -3.426000 -0.253013 -1.771714 18 6 0 2.634706 -0.989638 1.088075 19 6 0 -5.276368 -0.912896 0.202012 20 6 0 -4.765797 -0.403983 -2.114964 21 6 0 -3.192374 2.466820 1.309388 22 6 0 2.384721 -1.276199 2.407451 23 6 0 -5.673226 -0.731025 -1.116699 24 6 0 3.917443 -0.575143 0.507771 25 6 0 -2.779828 3.577809 -0.404520 26 6 0 5.118090 -0.657088 1.227253 27 6 0 3.943664 -0.078308 -0.803653 28 6 0 6.313681 -0.244213 0.661086 29 6 0 5.135179 0.335768 -1.378919 30 6 0 6.328836 0.257466 -0.648361 31 6 0 7.560791 0.683506 -1.235907 32 1 0 -1.554156 -2.034451 1.038962 33 1 0 -0.272584 1.035013 1.126183 34 1 0 -1.693073 0.382415 1.977368 35 1 0 -0.116982 -2.146416 -1.662332 36 1 0 -1.788403 -2.678189 -1.376038 37 1 0 -0.437724 -3.537080 -0.606636 38 1 0 -0.950788 1.185879 -1.310999 39 1 0 -2.690904 -0.003532 -2.529137 40 1 0 -5.989233 -1.166697 0.977811 41 1 0 -5.111774 -0.271539 -3.134282 42 1 0 -3.614188 2.047688 2.212020 43 1 0 3.065143 -1.252562 3.247046 44 1 0 -2.848681 4.320088 -1.187283 45 1 0 5.123687 -1.060929 2.235321 46 1 0 3.010993 -0.023339 -1.355740 47 1 0 7.241843 -0.311407 1.219765 48 1 0 5.152475 0.722925 -2.392891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433550 0.000000 3 F 8.737901 4.685997 0.000000 4 O 4.569390 4.266758 6.297287 0.000000 5 N 4.996098 3.422338 6.061919 2.948056 0.000000 6 N 2.562986 5.316613 8.677471 3.059325 4.772156 7 N 5.883788 4.556504 6.357055 2.796564 1.350027 8 N 7.084878 4.572168 5.853421 4.738588 2.189741 9 N 9.352563 12.759235 15.651445 9.381532 10.961604 10 C 3.821745 2.893562 5.667804 1.405404 2.451471 11 C 2.843381 3.136490 6.362748 2.392765 3.813297 12 C 3.594619 2.900268 6.368354 2.404682 1.442985 13 C 4.985923 2.373768 4.136275 2.421908 2.828817 14 C 3.953271 4.183294 6.409371 2.802465 4.993718 15 C 1.752241 4.152290 7.818849 2.994770 4.276834 16 C 5.213592 1.356446 3.592969 3.735172 3.311385 17 C 6.218865 3.619892 3.614359 2.748757 3.618519 18 C 2.539898 6.224718 9.926760 4.303381 5.582094 19 C 6.526191 2.340075 2.346286 4.865803 4.344855 20 C 7.371507 4.115967 2.357326 4.136638 4.586425 21 C 5.869782 3.445798 5.737585 4.168569 1.343333 22 C 1.715068 5.978532 10.115025 5.054458 5.772079 23 C 7.480139 3.598484 1.339269 4.995728 4.868654 24 C 3.980001 7.584487 11.060092 5.069431 6.522060 25 C 7.020881 5.067085 6.200507 3.993759 2.085085 26 C 4.714462 8.690899 12.375802 6.447906 7.680576 27 C 4.962427 7.973533 10.959109 4.746021 6.548384 28 C 6.087732 9.951544 13.459749 7.352094 8.682652 29 C 6.282595 9.329402 12.164666 5.909850 7.695681 30 C 6.766104 10.243118 13.368368 7.125768 8.693475 31 C 8.192104 11.626468 14.614364 8.345316 9.924575 32 H 2.802553 2.401074 6.059029 3.306797 4.059728 33 H 3.270150 3.876735 7.416056 2.551059 2.075380 34 H 3.258826 2.281439 6.401882 3.351964 2.058985 35 H 4.389249 5.014455 6.971961 2.499223 5.160624 36 H 4.827108 4.018486 5.483938 3.082145 5.123144 37 H 3.896190 4.712753 7.098153 3.833393 5.910629 38 H 5.156177 4.560348 6.363208 0.976368 2.469254 39 H 6.411277 4.492683 4.504329 2.322185 3.869838 40 H 6.941787 2.578900 2.608681 5.838846 5.024864 41 H 8.325593 5.200242 2.597258 4.760648 5.408629 42 H 5.751744 3.006641 5.747195 4.828724 2.130125 43 H 2.453256 6.783909 11.073557 6.088416 6.573498 44 H 7.969074 6.070415 6.637777 4.588716 3.125980 45 H 4.450808 8.687350 12.634827 6.965213 7.960496 46 H 4.876020 7.329677 10.016434 3.793183 5.856588 47 H 6.797889 10.824885 14.465213 8.400880 9.610418 48 H 7.105081 9.793163 12.264893 6.055568 7.979297 6 7 8 9 10 6 N 0.000000 7 N 5.085640 0.000000 8 N 6.941688 2.257757 0.000000 9 N 7.597318 10.583195 12.682641 0.000000 10 C 3.171992 2.947090 4.379519 10.254829 0.000000 11 C 2.478797 4.441952 5.820727 10.009495 1.557163 12 C 3.514791 2.415738 3.596373 10.270649 1.549322 13 C 4.619376 3.315357 4.119638 11.692521 1.531663 14 C 3.004313 5.358385 6.863292 10.060214 2.543810 15 C 1.294737 4.888914 6.446541 8.855492 2.525558 16 C 5.487397 4.133641 4.258404 12.812170 2.572012 17 C 5.432635 3.627982 4.451421 12.057886 2.541984 18 C 1.374464 5.946272 7.739712 6.860744 4.363672 19 C 6.820033 5.030642 4.713125 14.105873 3.861552 20 C 6.775049 4.612891 4.889317 13.412044 3.837094 21 C 6.014624 2.199033 1.320472 12.222474 3.503788 22 C 2.312559 6.403990 7.902169 7.776013 4.743499 23 C 7.353741 5.209564 4.993094 14.357379 4.328541 24 C 2.444621 6.644719 8.598851 5.393479 5.453514 25 C 6.397855 1.324129 1.352302 11.698956 4.037381 26 C 3.730579 7.853500 9.726180 4.832936 6.756903 27 C 2.817543 6.391066 8.518177 4.836860 5.476610 28 C 4.863984 8.693268 10.648404 3.509675 7.841858 29 C 4.201535 7.393666 9.553828 3.513573 6.765476 30 C 5.057319 8.491996 10.573668 2.592646 7.850422 31 C 6.452783 9.614919 11.712635 1.162810 9.163522 32 H 3.327094 4.932073 5.929142 10.923552 2.142752 33 H 2.926633 2.709271 4.213555 9.280567 2.160090 34 H 3.947028 3.297298 3.921145 10.919043 2.202482 35 H 2.749828 5.271897 7.039523 9.243403 2.808095 36 H 4.034923 5.450583 6.750551 11.001033 2.758554 37 H 3.262291 6.370929 7.829450 10.153865 3.496163 38 H 3.725313 1.956211 4.047499 9.523772 1.928367 39 H 5.185313 3.548908 4.804861 11.331025 2.697122 40 H 7.564543 5.844948 5.223311 14.961225 4.726370 41 H 7.514656 5.216843 5.513108 13.810259 4.709298 42 H 6.343790 3.226498 2.150113 12.834536 3.899621 43 H 3.355349 7.237523 8.637639 7.748263 5.757214 44 H 7.118566 2.102242 2.146456 11.888255 4.873016 45 H 4.090262 8.299311 10.022498 5.638031 7.069423 46 H 2.433685 5.608865 7.793557 5.662585 4.669425 47 H 5.833336 9.663520 11.559524 3.484707 8.833851 48 H 4.836310 7.502450 9.714374 3.491579 7.082610 11 12 13 14 15 11 C 0.000000 12 C 2.547438 0.000000 13 C 2.517318 2.523307 0.000000 14 C 1.529541 3.900194 3.076290 0.000000 15 C 1.501706 2.870710 3.846325 2.486736 0.000000 16 C 3.173747 3.066992 1.394316 3.875677 4.478429 17 C 3.540707 3.648384 1.395605 3.592759 4.878512 18 C 3.661792 4.343693 5.844376 4.277381 2.216091 19 C 4.449699 4.372715 2.448875 4.895554 5.817864 20 C 4.720925 4.805788 2.439107 4.665071 6.137024 21 C 4.798760 2.526459 3.395861 5.991337 5.378376 22 C 3.912005 4.465052 6.136603 4.781402 2.436828 23 C 5.067929 5.074516 2.797018 5.204551 6.510664 24 C 4.916102 5.446234 6.958561 5.313862 3.574111 25 C 5.568562 3.461105 4.004178 6.464246 6.128052 26 C 6.149348 6.610666 8.267507 6.577724 4.721718 27 C 5.179521 5.650460 6.931893 5.355104 4.102385 28 C 7.335068 7.722210 9.354508 7.647342 5.967133 29 C 6.539974 6.915101 8.193164 6.620322 5.488048 30 C 7.507973 7.859373 9.326770 7.671021 6.292455 31 C 8.880880 9.176851 10.618102 8.974365 7.703391 32 H 1.095872 2.824449 2.620396 2.160901 2.115871 33 H 2.844681 1.092833 3.453975 4.165744 2.601573 34 H 2.740003 1.089163 2.869767 4.220324 3.032367 35 H 2.157484 4.158985 3.544233 1.090817 2.725327 36 H 2.169721 4.238892 2.706704 1.093318 3.440304 37 H 2.166465 4.703856 4.018409 1.093204 2.735478 38 H 3.220949 2.406594 2.717526 3.764410 3.724578 39 H 3.710009 3.890548 2.126511 3.559206 4.887971 40 H 5.172832 5.049163 3.426244 5.694280 6.469879 41 H 5.599851 5.722515 3.426291 5.356227 6.992655 42 H 4.957718 2.865605 3.696660 6.236471 5.535180 43 H 4.949998 5.326975 7.134058 5.832178 3.498321 44 H 6.420241 4.443612 4.798011 7.178186 6.977030 45 H 6.339858 6.819862 8.556855 6.877956 4.851627 46 H 4.513362 5.019641 6.061666 4.598466 3.684035 47 H 8.281252 8.644476 10.351483 8.621225 6.869579 48 H 7.002562 7.332268 8.427948 6.955821 6.121247 16 17 18 19 20 16 C 0.000000 17 C 2.373015 0.000000 18 C 6.596965 6.741896 0.000000 19 C 1.385352 2.784762 7.960910 0.000000 20 C 2.759765 1.391283 8.085165 2.426531 0.000000 21 C 3.404171 4.116462 6.778712 4.122110 4.737442 22 C 6.620434 7.230270 1.373085 7.980491 8.505463 23 C 2.371490 2.389051 8.599398 1.389090 1.388134 24 C 7.850564 7.695841 1.467642 9.205092 9.072304 25 C 4.571145 4.118489 7.239240 5.173686 4.767007 26 C 9.079484 9.064136 2.509413 10.448029 10.436748 27 C 8.009192 7.435026 2.474374 9.312190 8.813643 28 C 10.258821 10.038923 3.777941 11.618396 11.423082 29 C 9.321240 8.590386 3.754348 10.604660 9.955818 30 C 10.372543 9.832565 4.268147 11.695026 11.210679 31 C 11.709643 11.039644 5.697948 13.015712 12.405650 32 H 2.754604 3.818013 4.317477 3.976586 4.787516 33 H 4.121613 4.472231 3.543021 5.448513 5.724046 34 H 2.916572 4.178806 4.626342 4.203537 5.177570 35 H 4.596437 3.813993 4.058899 5.622865 4.985221 36 H 3.432616 2.952924 5.337317 4.215733 3.818756 37 H 4.599486 4.590457 4.336050 5.563518 5.551898 38 H 3.987115 2.899887 4.831583 5.040308 4.210501 39 H 3.351038 1.084572 6.512968 3.869204 2.153388 40 H 2.154561 3.868445 8.626461 1.083723 3.412299 41 H 3.844192 2.167664 8.851662 3.401366 1.084551 42 H 3.302860 4.604213 7.038272 3.945635 5.104869 43 H 7.535577 8.265712 2.217106 8.886417 9.528634 44 H 5.453445 4.646301 7.964796 5.933627 5.181966 45 H 9.226124 9.476614 2.741584 10.597991 10.823976 46 H 7.220863 6.454507 2.654724 8.479284 7.823028 47 H 11.205327 11.079496 4.658653 12.573910 12.462440 48 H 9.644469 8.656128 4.624841 10.870612 9.985954 21 22 23 24 25 21 C 0.000000 22 C 6.805874 0.000000 23 C 4.718764 8.811774 0.000000 24 C 7.774679 2.539587 9.728522 0.000000 25 C 2.083740 7.625034 5.238798 7.933015 0.000000 26 C 8.878590 3.040966 11.043192 1.402114 9.109014 27 C 7.865472 3.765161 9.644097 1.402628 7.663670 28 C 9.906315 4.421709 12.127796 2.423835 9.921455 29 C 9.006471 4.949753 10.864089 2.423270 8.608578 30 C 9.968323 5.219785 12.051803 2.800838 9.698036 31 C 11.193270 6.626176 13.309933 4.230673 10.770172 32 H 4.797742 4.238214 4.828305 5.687718 5.923122 33 H 3.257117 3.747615 6.108710 4.531155 3.885246 34 H 2.653082 4.423164 5.162811 5.878309 4.130977 35 H 6.290557 4.855814 5.759592 4.843019 6.437359 36 H 5.971077 5.804768 4.353223 6.366178 6.408142 37 H 6.877940 4.707706 5.961928 5.383535 7.493193 38 H 3.678579 5.569050 5.100362 5.487148 3.144586 39 H 4.592209 7.193855 3.379123 7.295190 4.165082 40 H 4.597261 8.495821 2.162555 9.935447 5.892492 41 H 5.561377 9.376438 2.144061 9.740815 5.263749 42 H 1.080899 6.861000 4.800131 8.155316 3.143837 43 H 7.532917 1.080950 9.781276 2.947701 8.416062 44 H 3.128273 8.463394 5.787640 8.521557 1.080943 45 H 9.080707 2.752799 11.310093 2.162277 9.536886 46 H 7.196219 4.015405 8.716285 2.144484 6.885252 47 H 10.798123 5.092451 13.131418 3.410004 10.871899 48 H 9.294329 5.890691 10.997201 3.409417 8.661721 26 27 28 29 30 26 C 0.000000 27 C 2.416370 0.000000 28 C 1.385803 2.791051 0.000000 29 C 2.788940 1.386397 2.426286 0.000000 30 C 2.412518 2.413691 1.402342 1.401664 0.000000 31 C 3.719024 3.721668 2.452454 2.454581 1.429837 32 H 6.815530 6.119457 8.077784 7.497419 8.381021 33 H 5.650910 4.768700 6.725446 6.000698 6.879850 34 H 6.930742 6.302313 8.138389 7.608670 8.441628 35 H 6.162287 4.637159 7.097188 5.816077 6.953802 36 H 7.652556 6.320095 8.701602 7.551154 8.662399 37 H 6.521087 5.585560 7.617845 6.830272 7.758006 38 H 6.831583 5.080475 7.662036 6.145429 7.368444 39 H 8.690109 6.855682 9.556045 7.917430 9.217437 40 H 11.121805 10.149909 12.341515 11.470140 12.506298 41 H 11.127522 9.352547 12.039377 10.413941 11.719522 42 H 9.194469 8.410426 10.306347 9.611292 10.500019 43 H 2.940875 4.307997 4.272816 5.311063 5.301516 44 H 9.699057 8.101173 10.401836 8.924884 10.050978 45 H 1.085965 3.404903 2.135726 3.874742 3.392075 46 H 3.393133 1.085217 3.876096 2.154452 3.404015 47 H 2.151715 3.876408 1.085413 3.407349 2.155712 48 H 3.874411 2.151482 3.407423 1.085509 2.154962 31 32 33 34 35 31 C 0.000000 32 H 9.779805 0.000000 33 H 8.189310 3.327408 0.000000 34 H 9.800500 2.596372 1.779941 0.000000 35 H 8.193808 3.061861 4.233381 4.703878 0.000000 36 H 9.936199 2.510278 4.727228 4.541114 1.777187 37 H 9.065626 2.492450 4.892235 4.859570 1.775195 38 H 8.526722 4.031984 2.534280 3.465530 3.452949 39 H 10.355758 4.260066 4.504244 4.631761 3.459534 40 H 13.853770 4.519585 6.127774 4.675024 6.512568 41 H 12.849507 5.760249 6.578480 6.184185 5.534415 42 H 11.774097 4.720557 3.656620 2.553209 6.695638 43 H 6.637475 5.179277 4.568532 5.189013 5.918352 44 H 11.026523 6.856539 4.772852 5.182250 7.035874 45 H 4.586061 6.853656 5.894311 6.972661 6.620770 46 H 4.605937 5.533512 4.249933 5.779488 3.792846 47 H 2.668690 8.964997 7.634672 8.993780 8.113325 48 H 2.672106 8.022446 6.473990 8.128754 6.044337 36 37 38 39 40 36 H 0.000000 37 H 1.775952 0.000000 38 H 3.954346 4.802677 0.000000 39 H 3.049252 4.610726 2.434453 0.000000 40 H 5.046998 6.240869 6.013251 4.952839 0.000000 41 H 4.464099 6.236946 4.770978 2.509709 4.298901 42 H 6.208185 7.016009 4.499786 5.247716 4.182868 43 H 6.852899 5.686824 6.545951 8.249633 9.334802 44 H 7.080657 8.239233 3.666138 4.529807 6.682478 45 H 7.964574 6.718433 7.384022 9.213359 11.184342 46 H 5.484783 4.980078 4.142453 5.821416 9.367860 47 H 9.689437 8.527394 8.704357 10.621135 13.260899 48 H 7.795983 7.251805 6.215677 7.878128 11.792793 41 42 43 44 45 41 H 0.000000 42 H 6.017019 0.000000 43 H 10.418528 7.521728 0.000000 44 H 5.476809 4.159936 9.256944 0.000000 45 H 11.585354 9.274400 2.301720 10.209222 0.000000 46 H 8.318904 7.804556 4.764406 7.295856 4.293692 47 H 13.098518 11.153623 4.737137 11.360603 2.465709 48 H 10.338928 9.990725 6.329960 8.855031 4.960172 46 47 48 46 H 0.000000 47 H 4.961482 0.000000 48 H 2.493700 4.299603 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2860027 0.0634794 0.0605817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6389609036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3115.5845503677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-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= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2970 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2462 998. Error on total polarization charges = 0.01042 SCF Done: E(RAPFD) = -1794.26234588 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01069 -24.77562 -24.76628 -19.19630 -14.47464 Alpha occ. eigenvalues -- -14.41163 -14.37993 -14.37882 -14.37428 -10.31534 Alpha occ. eigenvalues -- -10.31181 -10.29983 -10.28982 -10.28769 -10.27020 Alpha occ. eigenvalues -- -10.26718 -10.26487 -10.26395 -10.26328 -10.25505 Alpha occ. eigenvalues -- -10.24928 -10.24304 -10.24234 -10.24148 -10.23730 Alpha occ. eigenvalues -- -10.23453 -10.23367 -10.23270 -10.23041 -10.22719 Alpha occ. eigenvalues -- -10.20277 -8.02702 -5.97344 -5.96982 -5.96715 Alpha occ. eigenvalues -- -1.25947 -1.25532 -1.12187 -1.06062 -1.00074 Alpha occ. eigenvalues -- -0.94052 -0.93410 -0.89968 -0.89863 -0.87618 Alpha occ. eigenvalues -- -0.84592 -0.82766 -0.81783 -0.79039 -0.78371 Alpha occ. eigenvalues -- -0.78245 -0.76336 -0.74646 -0.69014 -0.67402 Alpha occ. eigenvalues -- -0.65628 -0.65546 -0.65316 -0.64199 -0.62290 Alpha occ. eigenvalues -- -0.61574 -0.60392 -0.58149 -0.57410 -0.56179 Alpha occ. eigenvalues -- -0.55595 -0.55205 -0.53400 -0.53169 -0.51237 Alpha occ. eigenvalues -- -0.50917 -0.49804 -0.49152 -0.48798 -0.48121 Alpha occ. eigenvalues -- -0.47778 -0.46949 -0.46213 -0.45917 -0.45345 Alpha occ. eigenvalues -- -0.44861 -0.44657 -0.44470 -0.44275 -0.43550 Alpha occ. eigenvalues -- -0.42551 -0.41663 -0.41354 -0.40320 -0.40122 Alpha occ. eigenvalues -- -0.38822 -0.38606 -0.38192 -0.37809 -0.37459 Alpha occ. eigenvalues -- -0.37212 -0.37055 -0.36857 -0.36454 -0.35780 Alpha occ. eigenvalues -- -0.34728 -0.33842 -0.31636 -0.30895 -0.30533 Alpha occ. eigenvalues -- -0.30201 -0.29366 -0.28662 -0.28255 -0.28109 Alpha occ. eigenvalues -- -0.27279 -0.25918 -0.23873 Alpha virt. eigenvalues -- -0.06588 -0.03111 -0.01700 -0.01552 -0.00652 Alpha virt. eigenvalues -- -0.00341 0.01403 0.03107 0.03659 0.04290 Alpha virt. eigenvalues -- 0.08269 0.08969 0.10240 0.10665 0.10932 Alpha virt. eigenvalues -- 0.12634 0.13017 0.13342 0.13939 0.14625 Alpha virt. eigenvalues -- 0.14984 0.15391 0.15641 0.15885 0.16892 Alpha virt. eigenvalues -- 0.17393 0.17580 0.17645 0.18134 0.18550 Alpha virt. eigenvalues -- 0.19000 0.19920 0.20416 0.20886 0.21381 Alpha virt. eigenvalues -- 0.21841 0.22259 0.22495 0.23693 0.24569 Alpha virt. eigenvalues -- 0.25284 0.25438 0.26139 0.27163 0.27489 Alpha virt. eigenvalues -- 0.29066 0.30177 0.30446 0.30673 0.32399 Alpha virt. eigenvalues -- 0.33029 0.33686 0.34473 0.35510 0.36868 Alpha virt. eigenvalues -- 0.37989 0.38271 0.39090 0.40049 0.40468 Alpha virt. eigenvalues -- 0.43654 0.43813 0.44294 0.45465 0.48386 Alpha virt. eigenvalues -- 0.48840 0.50107 0.50394 0.51064 0.51933 Alpha virt. eigenvalues -- 0.52006 0.52255 0.52703 0.53468 0.54180 Alpha virt. eigenvalues -- 0.54315 0.54625 0.55058 0.55451 0.56290 Alpha virt. eigenvalues -- 0.56716 0.57571 0.57835 0.58466 0.58499 Alpha virt. eigenvalues -- 0.58717 0.59268 0.59516 0.59905 0.60344 Alpha virt. eigenvalues -- 0.61329 0.61390 0.62204 0.62308 0.63425 Alpha virt. eigenvalues -- 0.63831 0.64663 0.65348 0.65696 0.65808 Alpha virt. eigenvalues -- 0.66005 0.66510 0.66710 0.67311 0.68098 Alpha virt. eigenvalues -- 0.68928 0.70264 0.71221 0.71960 0.72800 Alpha virt. eigenvalues -- 0.72975 0.73986 0.74787 0.75272 0.76301 Alpha virt. eigenvalues -- 0.76912 0.77434 0.78441 0.78777 0.79158 Alpha virt. eigenvalues -- 0.79384 0.79809 0.80191 0.80991 0.81406 Alpha virt. eigenvalues -- 0.81994 0.82742 0.82844 0.83337 0.83899 Alpha virt. eigenvalues -- 0.84186 0.84540 0.84826 0.85982 0.86462 Alpha virt. eigenvalues -- 0.87113 0.87241 0.88300 0.88551 0.88712 Alpha virt. eigenvalues -- 0.89039 0.89710 0.90618 0.90729 0.91477 Alpha virt. eigenvalues -- 0.92348 0.93550 0.93833 0.95227 0.95785 Alpha virt. eigenvalues -- 0.95944 0.96990 0.98374 0.98568 0.99223 Alpha virt. eigenvalues -- 1.00077 1.00201 1.00989 1.02160 1.02634 Alpha virt. eigenvalues -- 1.04284 1.04732 1.05549 1.07554 1.09084 Alpha virt. eigenvalues -- 1.10040 1.11738 1.12583 1.13273 1.14119 Alpha virt. eigenvalues -- 1.15432 1.15917 1.16963 1.17112 1.18109 Alpha virt. eigenvalues -- 1.19282 1.19820 1.21282 1.21927 1.22329 Alpha virt. eigenvalues -- 1.23254 1.23507 1.24241 1.25605 1.27044 Alpha virt. eigenvalues -- 1.28044 1.28852 1.29513 1.30958 1.31506 Alpha virt. eigenvalues -- 1.32060 1.32632 1.34538 1.35374 1.36111 Alpha virt. eigenvalues -- 1.36873 1.36946 1.37335 1.37873 1.38324 Alpha virt. eigenvalues -- 1.38616 1.39168 1.39708 1.40040 1.41655 Alpha virt. eigenvalues -- 1.43074 1.43282 1.43671 1.44760 1.45601 Alpha virt. eigenvalues -- 1.46126 1.47729 1.48644 1.49372 1.50254 Alpha virt. eigenvalues -- 1.51748 1.51993 1.52207 1.53550 1.54296 Alpha virt. eigenvalues -- 1.57465 1.59584 1.61062 1.62734 1.63010 Alpha virt. eigenvalues -- 1.64642 1.66054 1.67621 1.68716 1.70473 Alpha virt. eigenvalues -- 1.72229 1.73208 1.74953 1.75044 1.75384 Alpha virt. eigenvalues -- 1.76553 1.77073 1.77270 1.78706 1.79681 Alpha virt. eigenvalues -- 1.80338 1.80712 1.81009 1.81477 1.81985 Alpha virt. eigenvalues -- 1.82450 1.83163 1.84986 1.85749 1.86297 Alpha virt. eigenvalues -- 1.87515 1.88541 1.89144 1.90216 1.91484 Alpha virt. eigenvalues -- 1.91701 1.92512 1.92933 1.93216 1.93274 Alpha virt. eigenvalues -- 1.93545 1.94156 1.95490 1.95957 1.96597 Alpha virt. eigenvalues -- 1.96878 1.97810 1.98150 1.98904 2.00242 Alpha virt. eigenvalues -- 2.00956 2.01507 2.02595 2.04121 2.05172 Alpha virt. eigenvalues -- 2.05562 2.06227 2.06533 2.06871 2.08330 Alpha virt. eigenvalues -- 2.09170 2.09818 2.10749 2.11140 2.11983 Alpha virt. eigenvalues -- 2.12439 2.12986 2.15032 2.15394 2.16202 Alpha virt. eigenvalues -- 2.18224 2.18987 2.21004 2.22125 2.22874 Alpha virt. eigenvalues -- 2.24123 2.24706 2.24947 2.25785 2.26293 Alpha virt. eigenvalues -- 2.27246 2.27756 2.28268 2.28978 2.29509 Alpha virt. eigenvalues -- 2.30094 2.31110 2.31567 2.33097 2.33183 Alpha virt. eigenvalues -- 2.35382 2.35537 2.35718 2.37331 2.37960 Alpha virt. eigenvalues -- 2.39333 2.39864 2.40152 2.41081 2.41572 Alpha virt. eigenvalues -- 2.42358 2.44248 2.45384 2.46042 2.46883 Alpha virt. eigenvalues -- 2.47928 2.49026 2.49306 2.50313 2.50514 Alpha virt. eigenvalues -- 2.50959 2.52571 2.53943 2.54266 2.55728 Alpha virt. eigenvalues -- 2.56755 2.57160 2.58122 2.58540 2.58637 Alpha virt. eigenvalues -- 2.58922 2.59573 2.60239 2.61264 2.61573 Alpha virt. eigenvalues -- 2.62141 2.64398 2.64751 2.66063 2.66280 Alpha virt. eigenvalues -- 2.67151 2.68968 2.69520 2.69850 2.70119 Alpha virt. eigenvalues -- 2.72166 2.73258 2.74992 2.75866 2.76333 Alpha virt. eigenvalues -- 2.77645 2.78800 2.79680 2.80503 2.82358 Alpha virt. eigenvalues -- 2.83446 2.83607 2.84514 2.87160 2.89064 Alpha virt. eigenvalues -- 2.89991 2.91616 2.91848 2.94211 2.95110 Alpha virt. eigenvalues -- 2.98017 2.98489 3.02472 3.05162 3.05419 Alpha virt. eigenvalues -- 3.05868 3.07123 3.09165 3.11151 3.13229 Alpha virt. eigenvalues -- 3.14379 3.18589 3.19694 3.20003 3.20436 Alpha virt. eigenvalues -- 3.24612 3.25990 3.26918 3.31139 3.32607 Alpha virt. eigenvalues -- 3.36152 3.36601 3.39538 3.40800 3.46697 Alpha virt. eigenvalues -- 3.47486 3.48137 3.48658 3.51005 3.52678 Alpha virt. eigenvalues -- 3.54713 3.56605 3.58038 3.78875 3.82172 Alpha virt. eigenvalues -- 3.84463 3.97639 4.04086 4.06525 4.09483 Alpha virt. eigenvalues -- 4.10256 4.11142 4.14987 4.16420 4.16796 Alpha virt. eigenvalues -- 4.19153 4.19640 4.24883 4.29145 4.33082 Alpha virt. eigenvalues -- 4.37440 4.38547 4.42997 4.43547 4.45044 Alpha virt. eigenvalues -- 4.45616 4.49993 4.53872 4.61979 4.64863 Alpha virt. eigenvalues -- 4.65654 4.77638 4.87980 4.91820 5.33268 Alpha virt. eigenvalues -- 5.73224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.339584 -0.000065 -0.000000 0.000003 0.000039 -0.082943 2 F -0.000065 9.108715 -0.000001 0.000014 -0.001177 -0.000000 3 F -0.000000 -0.000001 9.082478 0.000000 -0.000000 -0.000000 4 O 0.000003 0.000014 0.000000 8.226861 -0.005544 0.003613 5 N 0.000039 -0.001177 -0.000000 -0.005544 6.764169 0.000012 6 N -0.082943 -0.000000 -0.000000 0.003613 0.000012 6.896912 7 N -0.000002 -0.000006 -0.000000 -0.016928 0.257927 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.076050 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002796 -0.000071 0.000000 0.222870 -0.040776 -0.004015 11 C -0.064121 -0.005508 -0.000000 -0.063061 0.003882 -0.065024 12 C 0.002954 -0.001823 -0.000000 -0.044330 0.232918 -0.003892 13 C -0.000244 -0.057778 0.000014 -0.055079 -0.012601 0.000050 14 C 0.003520 0.000088 -0.000000 -0.003629 -0.000092 -0.006736 15 C 0.293951 -0.000042 0.000000 -0.004172 0.000407 0.442517 16 C -0.000060 0.268075 0.003338 0.003192 -0.000751 -0.000002 17 C 0.000004 0.003033 0.003232 -0.007853 0.000797 0.000003 18 C -0.088756 -0.000000 -0.000000 0.000341 -0.000006 0.429066 19 C -0.000001 -0.037516 -0.037213 -0.000052 -0.000055 0.000000 20 C -0.000000 -0.000035 -0.041046 0.000935 0.000007 0.000000 21 C -0.000002 0.000432 0.000000 -0.000221 0.381910 -0.000000 22 C 0.317246 0.000000 0.000000 -0.000013 -0.000001 -0.109458 23 C -0.000000 0.002553 0.287746 -0.000015 0.000026 0.000000 24 C 0.003170 -0.000000 -0.000000 0.000030 -0.000000 -0.069293 25 C 0.000000 -0.000001 0.000000 0.000229 -0.109868 -0.000000 26 C 0.000237 0.000000 0.000000 0.000000 0.000000 0.004684 27 C 0.000134 -0.000000 0.000000 -0.000156 0.000000 -0.008428 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001011 0.012203 0.000000 0.003105 0.000004 0.003739 33 H -0.002093 0.000183 0.000000 -0.000404 -0.035681 0.002061 34 H 0.001688 0.011127 0.000000 0.003478 -0.032552 0.000193 35 H 0.000240 -0.000002 -0.000000 0.007627 -0.000002 0.007898 36 H -0.000167 0.000006 0.000000 -0.000407 -0.000001 0.000268 37 H 0.000889 -0.000000 0.000000 0.000209 0.000001 -0.000253 38 H 0.000012 0.000002 0.000000 0.286992 -0.008397 0.000021 39 H 0.000000 -0.000019 -0.000021 0.020717 0.000046 -0.000000 40 H 0.000000 -0.000528 -0.001565 0.000000 -0.000000 -0.000000 41 H 0.000000 0.000001 -0.000922 0.000004 -0.000001 -0.000000 42 H -0.000001 0.001718 -0.000000 0.000001 -0.041380 0.000000 43 H -0.028647 0.000000 -0.000000 -0.000000 0.000000 0.003910 44 H 0.000000 -0.000000 0.000000 0.000005 0.005046 -0.000000 45 H -0.000046 0.000000 0.000000 0.000000 -0.000000 0.000009 46 H 0.000124 -0.000000 -0.000000 0.000682 -0.000000 0.017155 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002796 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3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000682 -0.000000 -0.000000 5 N 0.000000 0.005046 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003910 -0.000000 0.000009 0.017155 0.000001 -0.000003 7 N 0.000000 -0.047186 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040288 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000546 0.000527 10 C 0.000001 0.000006 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000074 0.000000 0.000000 12 C 0.000000 -0.000140 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000009 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000001 -0.000000 -0.000000 15 C 0.002395 -0.000000 -0.000001 -0.000450 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000016 -0.000000 0.000000 0.000000 0.000000 18 C -0.006076 0.000000 -0.009945 -0.011200 -0.000161 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006025 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364131 -0.000000 0.004583 0.000679 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005404 0.000000 -0.034373 -0.040964 0.002597 0.002867 25 C 0.000000 0.404380 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002429 -0.000000 0.374396 0.004627 -0.027225 0.000458 27 C -0.000177 0.000000 0.004564 0.375063 0.000518 -0.027809 28 C 0.000065 -0.000000 -0.031891 0.000387 0.379744 0.003902 29 C 0.000002 -0.000000 0.000470 -0.033667 0.003832 0.380473 30 C 0.000000 0.000000 0.003358 0.003567 -0.039683 -0.040623 31 C 0.000000 0.000000 -0.000194 -0.000176 -0.005320 -0.005499 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000003 -0.000000 0.000043 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000187 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000103 -0.000000 -0.000000 0.000000 0.000000 43 H 0.462034 -0.000000 0.002034 -0.000010 -0.000001 0.000000 44 H -0.000000 0.497217 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002034 -0.000000 0.530411 -0.000129 -0.004115 0.000015 46 H -0.000010 -0.000000 -0.000129 0.521121 0.000014 -0.004151 47 H -0.000001 0.000000 -0.004115 0.000014 0.516151 -0.000132 48 H 0.000000 0.000000 0.000015 -0.004151 -0.000132 0.518330 Mulliken charges: 1 1 S 0.307141 2 F -0.303593 3 F -0.296038 4 O -0.579025 5 N -0.282256 6 N -0.462760 7 N -0.327145 8 N -0.512749 9 N -0.540056 10 C 0.218118 11 C -0.149484 12 C -0.122522 13 C -0.010787 14 C -0.382034 15 C 0.034404 16 C 0.340587 17 C -0.150305 18 C 0.254015 19 C -0.241981 20 C -0.192930 21 C 0.273014 22 C -0.391105 23 C 0.361433 24 C 0.053254 25 C 0.206763 26 C -0.156998 27 C -0.146314 28 C -0.118744 29 C -0.113671 30 C 0.039258 31 C 0.281060 32 H 0.164516 33 H 0.198613 34 H 0.186175 35 H 0.161909 36 H 0.144288 37 H 0.145975 38 H 0.349515 39 H 0.163145 40 H 0.180358 41 H 0.166417 42 H 0.199090 43 H 0.203354 44 H 0.175043 45 H 0.160853 46 H 0.167170 47 H 0.173232 48 H 0.171798 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.307141 2 F -0.303593 3 F -0.296038 4 O -0.229510 5 N -0.282256 6 N -0.462760 7 N -0.327145 8 N -0.512749 9 N -0.540056 10 C 0.218118 11 C 0.015032 12 C 0.262265 13 C -0.010787 14 C 0.070138 15 C 0.034404 16 C 0.340587 17 C 0.012840 18 C 0.254015 19 C -0.061623 20 C -0.026513 21 C 0.472104 22 C -0.187750 23 C 0.361433 24 C 0.053254 25 C 0.381806 26 C 0.003855 27 C 0.020856 28 C 0.054488 29 C 0.058128 30 C 0.039258 31 C 0.281060 Electronic spatial extent (au): = 17106.1003 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1718 Y= -3.3706 Z= 5.4739 Tot= 8.2506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.6766 YY= -189.5306 ZZ= -165.3726 XY= -5.0988 XZ= 26.5782 YZ= -5.8170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8166 YY= 12.3293 ZZ= 36.4873 XY= -5.0988 XZ= 26.5782 YZ= -5.8170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -594.3004 YYY= 13.1014 ZZZ= -37.4128 XYY= 7.3319 XXY= -154.5361 XXZ= 230.2278 XZZ= -31.9405 YZZ= 13.7678 YYZ= -33.5945 XYZ= 22.8756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25066.4692 YYYY= -2756.4535 ZZZZ= -1953.0166 XXXY= -680.0464 XXXZ= 1694.4489 YYYX= 369.3589 YYYZ= 96.7718 ZZZX= 68.7823 ZZZY= 174.4696 XXYY= -3817.4410 XXZZ= -3363.0189 YYZZ= -782.9025 XXYZ= 116.6221 YYXZ= 60.6601 ZZXY= -34.1398 N-N= 3.115584550368D+03 E-N=-1.043130076488D+04 KE= 1.781317259378D+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 0.001166431 0.000563071 -0.001332038 2 9 -0.000392853 0.000073217 -0.001865162 3 9 -0.002305745 -0.000185050 -0.000638580 4 8 0.001315666 0.001322019 -0.001695186 5 7 -0.002050341 0.000793610 0.000687320 6 7 0.000879194 0.000379620 -0.001935454 7 7 -0.000962638 0.001250500 0.000345923 8 7 -0.000388612 0.001141447 -0.001128713 9 7 0.001347448 0.000474996 -0.000663073 10 6 -0.001280781 -0.000788842 0.002023770 11 6 -0.000502252 -0.000004148 0.000519246 12 6 0.000272435 -0.001181750 0.000838326 13 6 0.000321498 0.000147548 -0.000544191 14 6 -0.000182571 -0.000003628 0.000420084 15 6 -0.001758949 -0.000726592 0.002355271 16 6 0.000431408 -0.000396475 0.002253913 17 6 0.000619818 0.000005327 0.000235406 18 6 0.000254498 -0.000080600 0.000671814 19 6 -0.000820986 -0.000019732 -0.000068034 20 6 -0.001003862 0.000138622 -0.000894904 21 6 0.001873961 -0.004150964 0.002779918 22 6 -0.000116729 -0.000224064 0.000141005 23 6 0.003394032 0.000177472 0.001110655 24 6 -0.000750702 -0.000038500 0.000291907 25 6 0.001278880 0.001443376 -0.002955846 26 6 0.000576898 -0.000521700 0.001206321 27 6 0.000441328 0.000114874 -0.000285800 28 6 0.001273626 -0.000112225 0.000793350 29 6 -0.000298730 0.000701405 -0.002139667 30 6 -0.000172368 -0.000071650 0.000126011 31 6 -0.002365979 -0.000757640 0.000959386 32 1 0.000418640 -0.000010660 -0.000465430 33 1 -0.000359673 0.000338196 0.000406139 34 1 0.000254665 0.000338868 -0.000241959 35 1 -0.000136204 -0.000461633 -0.000405511 36 1 0.000124219 -0.000073005 -0.000049362 37 1 -0.000148024 0.000089838 0.000026214 38 1 -0.000612862 -0.000191148 -0.000414817 39 1 -0.000603128 0.000164385 -0.000389984 40 1 0.000093364 -0.000037899 0.000270879 41 1 0.000303124 0.000041070 -0.000256361 42 1 0.000324292 -0.000061709 0.000134028 43 1 -0.000011490 -0.000149479 0.000345178 44 1 0.000097788 0.000096880 -0.000313014 45 1 0.000231665 0.000310056 -0.000281783 46 1 0.000761984 0.000408435 -0.000430085 47 1 -0.000375557 -0.000225555 0.000492129 48 1 -0.000455829 -0.000040185 -0.000039236 ------------------------------------------------------------------- Cartesian Forces: Max 0.004150964 RMS 0.000990047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003648782 RMS 0.000625927 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 0.00347 0.00375 0.00743 Eigenvalues --- 0.01123 0.01194 0.01269 0.01398 0.01620 Eigenvalues --- 0.01693 0.01694 0.01694 0.01771 0.01794 Eigenvalues --- 0.01984 0.02059 0.02062 0.02124 0.02132 Eigenvalues --- 0.02164 0.02166 0.02168 0.02172 0.02178 Eigenvalues --- 0.02199 0.02203 0.02216 0.02222 0.02224 Eigenvalues --- 0.02240 0.02248 0.02261 0.02285 0.02379 Eigenvalues --- 0.02489 0.02535 0.02566 0.03937 0.04511 Eigenvalues --- 0.04767 0.05061 0.05448 0.05643 0.05719 Eigenvalues --- 0.05788 0.06244 0.06865 0.09159 0.12570 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16522 Eigenvalues --- 0.16734 0.16942 0.18065 0.21983 0.22000 Eigenvalues --- 0.22377 0.22967 0.23128 0.23504 0.23682 Eigenvalues --- 0.23910 0.24000 0.24617 0.24634 0.24995 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27051 0.27709 0.29270 Eigenvalues --- 0.29466 0.29739 0.32199 0.33395 0.34143 Eigenvalues --- 0.34432 0.34445 0.34487 0.34718 0.34910 Eigenvalues --- 0.35283 0.35337 0.35348 0.35371 0.35448 Eigenvalues --- 0.35450 0.35548 0.35880 0.35881 0.35886 Eigenvalues --- 0.36024 0.39179 0.41013 0.41527 0.42267 Eigenvalues --- 0.42828 0.43016 0.44736 0.45211 0.45309 Eigenvalues --- 0.46538 0.46646 0.47062 0.47413 0.47579 Eigenvalues --- 0.47631 0.47873 0.48005 0.49090 0.51890 Eigenvalues --- 0.52097 0.53673 0.55095 0.57369 0.58258 Eigenvalues --- 0.61092 0.65706 1.25972 RFO step: Lambda=-5.65143456D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07099139 RMS(Int)= 0.00117005 Iteration 2 RMS(Cart)= 0.00223530 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31126 -0.00093 0.00000 -0.00301 -0.00301 3.30824 R2 3.24101 -0.00100 0.00000 -0.00336 -0.00336 3.23765 R3 2.56331 -0.00189 0.00000 -0.00353 -0.00353 2.55978 R4 2.53085 0.00240 0.00000 0.00417 0.00417 2.53502 R5 2.65583 0.00241 0.00000 0.00538 0.00538 2.66121 R6 1.84507 -0.00005 0.00000 -0.00009 -0.00009 1.84498 R7 2.55118 0.00169 0.00000 0.00270 0.00270 2.55388 R8 2.72685 0.00043 0.00000 0.00110 0.00110 2.72795 R9 2.53853 -0.00219 0.00000 -0.00402 -0.00403 2.53451 R10 2.44670 0.00244 0.00000 0.00376 0.00376 2.45046 R11 2.59736 0.00150 0.00000 0.00318 0.00318 2.60054 R12 2.50224 -0.00085 0.00000 -0.00143 -0.00143 2.50081 R13 2.49533 0.00365 0.00000 0.00612 0.00612 2.50145 R14 2.55548 0.00154 0.00000 0.00312 0.00312 2.55860 R15 2.19739 0.00157 0.00000 0.00125 0.00125 2.19864 R16 2.94261 0.00056 0.00000 0.00208 0.00208 2.94469 R17 2.92779 0.00044 0.00000 0.00158 0.00158 2.92937 R18 2.89442 0.00012 0.00000 0.00043 0.00043 2.89485 R19 2.89041 0.00026 0.00000 0.00089 0.00089 2.89131 R20 2.83781 0.00069 0.00000 0.00214 0.00214 2.83996 R21 2.07090 -0.00057 0.00000 -0.00168 -0.00168 2.06922 R22 2.06515 -0.00023 0.00000 -0.00068 -0.00068 2.06447 R23 2.05822 -0.00042 0.00000 -0.00120 -0.00120 2.05702 R24 2.63488 0.00041 0.00000 0.00088 0.00088 2.63575 R25 2.63731 0.00066 0.00000 0.00144 0.00144 2.63875 R26 2.06135 0.00002 0.00000 0.00005 0.00005 2.06139 R27 2.06607 -0.00008 0.00000 -0.00024 -0.00024 2.06583 R28 2.06586 -0.00012 0.00000 -0.00035 -0.00035 2.06550 R29 2.61794 0.00016 0.00000 0.00031 0.00031 2.61825 R30 2.62914 0.00027 0.00000 0.00060 0.00060 2.62974 R31 2.04954 -0.00010 0.00000 -0.00028 -0.00028 2.04927 R32 2.59475 -0.00003 0.00000 -0.00018 -0.00018 2.59458 R33 2.77344 0.00024 0.00000 0.00067 0.00067 2.77411 R34 2.62500 0.00007 0.00000 0.00011 0.00011 2.62511 R35 2.04794 0.00014 0.00000 0.00040 0.00040 2.04834 R36 2.62319 0.00018 0.00000 0.00037 0.00037 2.62356 R37 2.04950 0.00015 0.00000 0.00042 0.00042 2.04993 R38 2.04260 0.00001 0.00000 0.00002 0.00002 2.04262 R39 2.04270 0.00026 0.00000 0.00072 0.00072 2.04342 R40 2.64961 0.00111 0.00000 0.00244 0.00244 2.65206 R41 2.65058 0.00147 0.00000 0.00322 0.00322 2.65381 R42 2.04269 0.00029 0.00000 0.00080 0.00080 2.04349 R43 2.61879 -0.00026 0.00000 -0.00052 -0.00052 2.61827 R44 2.05218 -0.00037 0.00000 -0.00106 -0.00106 2.05112 R45 2.61991 -0.00046 0.00000 -0.00097 -0.00097 2.61894 R46 2.05076 -0.00042 0.00000 -0.00117 -0.00117 2.04959 R47 2.65004 0.00113 0.00000 0.00251 0.00251 2.65255 R48 2.05113 -0.00005 0.00000 -0.00015 -0.00015 2.05098 R49 2.64876 0.00075 0.00000 0.00166 0.00166 2.65042 R50 2.05131 0.00001 0.00000 0.00004 0.00004 2.05135 R51 2.70200 -0.00108 0.00000 -0.00264 -0.00264 2.69936 A1 1.55854 0.00107 0.00000 0.00317 0.00317 1.56171 A2 1.86284 -0.00006 0.00000 -0.00039 -0.00039 1.86245 A3 2.08935 0.00003 0.00000 0.00075 0.00074 2.09009 A4 1.91052 0.00064 0.00000 0.00209 0.00208 1.91260 A5 2.27037 -0.00066 0.00000 -0.00200 -0.00200 2.26836 A6 1.95850 -0.00076 0.00000 -0.00169 -0.00169 1.95681 A7 1.78835 0.00152 0.00000 0.00512 0.00512 1.79347 A8 1.78799 0.00126 0.00000 0.00711 0.00711 1.79510 A9 1.87845 0.00061 0.00000 0.00588 0.00588 1.88432 A10 1.89977 0.00004 0.00000 0.00119 0.00118 1.90095 A11 1.93772 -0.00051 0.00000 -0.00461 -0.00461 1.93311 A12 1.92295 -0.00039 0.00000 -0.00126 -0.00127 1.92169 A13 1.90533 -0.00008 0.00000 -0.00125 -0.00125 1.90407 A14 1.91929 0.00032 0.00000 0.00015 0.00015 1.91943 A15 1.93723 0.00030 0.00000 0.00413 0.00410 1.94133 A16 1.94249 0.00018 0.00000 0.00493 0.00490 1.94738 A17 1.85767 -0.00011 0.00000 -0.00260 -0.00258 1.85509 A18 1.92405 0.00002 0.00000 0.00303 0.00300 1.92704 A19 1.91431 -0.00038 0.00000 -0.00765 -0.00765 1.90666 A20 1.88616 -0.00004 0.00000 -0.00247 -0.00247 1.88369 A21 1.91935 -0.00040 0.00000 -0.00168 -0.00167 1.91767 A22 1.90372 -0.00030 0.00000 -0.00393 -0.00393 1.89979 A23 1.88482 0.00017 0.00000 0.00053 0.00053 1.88536 A24 1.89269 0.00059 0.00000 0.00469 0.00469 1.89738 A25 1.95476 0.00017 0.00000 0.00197 0.00196 1.95673 A26 1.90801 -0.00024 0.00000 -0.00181 -0.00182 1.90619 A27 2.14643 -0.00053 0.00000 -0.00217 -0.00217 2.14426 A28 2.10262 0.00049 0.00000 0.00187 0.00187 2.10449 A29 2.03412 0.00004 0.00000 0.00030 0.00030 2.03442 A30 1.91479 0.00095 0.00000 0.00674 0.00674 1.92153 A31 1.92909 0.00002 0.00000 -0.00031 -0.00031 1.92877 A32 1.92470 -0.00026 0.00000 -0.00199 -0.00200 1.92270 A33 1.90091 -0.00041 0.00000 -0.00180 -0.00181 1.89910 A34 1.89792 -0.00026 0.00000 -0.00073 -0.00073 1.89719 A35 1.89592 -0.00006 0.00000 -0.00200 -0.00200 1.89391 A36 1.98406 -0.00048 0.00000 -0.00129 -0.00130 1.98276 A37 2.12271 -0.00018 0.00000 -0.00094 -0.00096 2.12176 A38 2.17619 0.00066 0.00000 0.00242 0.00240 2.17859 A39 2.08204 -0.00014 0.00000 -0.00055 -0.00055 2.08149 A40 2.04519 0.00015 0.00000 0.00061 0.00061 2.04580 A41 2.15592 -0.00002 0.00000 -0.00003 -0.00003 2.15589 A42 2.13173 0.00003 0.00000 0.00032 0.00032 2.13205 A43 2.05084 0.00071 0.00000 0.00437 0.00436 2.05520 A44 2.10059 -0.00074 0.00000 -0.00466 -0.00466 2.09593 A45 2.00078 0.00022 0.00000 0.00099 0.00099 2.00176 A46 2.07047 0.00121 0.00000 0.00481 0.00481 2.07527 A47 2.21180 -0.00143 0.00000 -0.00572 -0.00572 2.20607 A48 2.05019 -0.00029 0.00000 -0.00135 -0.00135 2.04884 A49 2.11262 -0.00011 0.00000 -0.00093 -0.00093 2.11169 A50 2.12038 0.00040 0.00000 0.00228 0.00228 2.12266 A51 2.06878 -0.00046 0.00000 -0.00200 -0.00200 2.06678 A52 2.12448 -0.00014 0.00000 -0.00134 -0.00134 2.12314 A53 2.08992 0.00061 0.00000 0.00334 0.00334 2.09327 A54 1.92990 -0.00140 0.00000 -0.00581 -0.00582 1.92408 A55 2.13975 0.00041 0.00000 0.00111 0.00111 2.14087 A56 2.21353 0.00099 0.00000 0.00470 0.00470 2.21823 A57 1.92289 -0.00004 0.00000 -0.00116 -0.00116 1.92173 A58 2.11150 -0.00024 0.00000 -0.00109 -0.00109 2.11041 A59 2.24871 0.00029 0.00000 0.00223 0.00224 2.25095 A60 2.07019 -0.00021 0.00000 -0.00084 -0.00084 2.06935 A61 2.08737 -0.00048 0.00000 -0.00192 -0.00192 2.08545 A62 2.12562 0.00070 0.00000 0.00276 0.00276 2.12838 A63 2.12825 -0.00123 0.00000 -0.00495 -0.00495 2.12330 A64 2.07838 0.00118 0.00000 0.00465 0.00465 2.08303 A65 2.07655 0.00005 0.00000 0.00029 0.00029 2.07684 A66 2.00772 -0.00201 0.00000 -0.00835 -0.00836 1.99937 A67 2.12138 0.00082 0.00000 0.00304 0.00304 2.12441 A68 2.15405 0.00119 0.00000 0.00532 0.00532 2.15937 A69 2.10798 -0.00013 0.00000 -0.00044 -0.00045 2.10754 A70 2.09726 0.00033 0.00000 0.00189 0.00189 2.09916 A71 2.07783 -0.00020 0.00000 -0.00141 -0.00141 2.07642 A72 2.10577 0.00042 0.00000 0.00194 0.00194 2.10771 A73 2.06864 0.00068 0.00000 0.00454 0.00454 2.07318 A74 2.10878 -0.00109 0.00000 -0.00649 -0.00649 2.10229 A75 2.09139 -0.00052 0.00000 -0.00219 -0.00219 2.08920 A76 2.10484 -0.00041 0.00000 -0.00310 -0.00310 2.10174 A77 2.08693 0.00094 0.00000 0.00530 0.00530 2.09223 A78 2.09317 -0.00098 0.00000 -0.00436 -0.00436 2.08881 A79 2.10344 0.00002 0.00000 -0.00075 -0.00075 2.10269 A80 2.08658 0.00096 0.00000 0.00511 0.00510 2.09168 A81 2.09147 0.00116 0.00000 0.00477 0.00477 2.09624 A82 2.09394 -0.00032 0.00000 -0.00136 -0.00136 2.09258 A83 2.09777 -0.00084 0.00000 -0.00341 -0.00341 2.09437 A84 3.14037 0.00004 0.00000 0.00252 0.00252 3.14289 A85 3.14083 -0.00000 0.00000 -0.00009 -0.00009 3.14074 D1 0.00546 -0.00006 0.00000 -0.00239 -0.00239 0.00307 D2 -3.11451 -0.00019 0.00000 -0.01181 -0.01179 -3.12630 D3 -0.00536 0.00008 0.00000 0.00436 0.00436 -0.00100 D4 3.12376 0.00007 0.00000 0.00329 0.00329 3.12705 D5 -2.82887 -0.00042 0.00000 -0.02782 -0.02783 -2.85669 D6 -0.74496 -0.00052 0.00000 -0.02531 -0.02530 -0.77026 D7 1.37007 -0.00041 0.00000 -0.02725 -0.02725 1.34282 D8 3.00285 -0.00009 0.00000 -0.00145 -0.00147 3.00138 D9 0.01654 -0.00010 0.00000 -0.00623 -0.00626 0.01029 D10 -1.02039 -0.00018 0.00000 -0.00537 -0.00537 -1.02576 D11 1.05313 0.00012 0.00000 -0.00303 -0.00302 1.05011 D12 3.12503 -0.00024 0.00000 -0.00709 -0.00709 3.11794 D13 1.92943 -0.00002 0.00000 0.00103 0.00102 1.93046 D14 -2.28023 0.00027 0.00000 0.00337 0.00337 -2.27686 D15 -0.20833 -0.00009 0.00000 -0.00070 -0.00070 -0.20903 D16 -0.02415 0.00016 0.00000 0.00706 0.00705 -0.01710 D17 3.12111 0.00018 0.00000 0.00752 0.00752 3.12863 D18 -2.98926 0.00005 0.00000 0.00125 0.00123 -2.98803 D19 0.15601 0.00007 0.00000 0.00171 0.00170 0.15771 D20 -0.00389 0.00002 0.00000 -0.00033 -0.00034 -0.00422 D21 3.11531 0.00015 0.00000 0.00937 0.00938 3.12469 D22 -0.00042 0.00005 0.00000 0.00390 0.00390 0.00349 D23 -3.12484 -0.00001 0.00000 -0.00092 -0.00094 -3.12579 D24 -0.00421 0.00007 0.00000 0.00383 0.00382 -0.00039 D25 3.12931 0.00009 0.00000 0.00367 0.00367 3.13298 D26 0.01989 -0.00009 0.00000 -0.00428 -0.00428 0.01561 D27 -3.12557 -0.00011 0.00000 -0.00477 -0.00478 -3.13035 D28 -0.00963 0.00002 0.00000 0.00016 0.00017 -0.00946 D29 3.14020 0.00000 0.00000 0.00034 0.00034 3.14055 D30 -0.89789 -0.00023 0.00000 -0.05830 -0.05830 -0.95620 D31 1.25204 0.00013 0.00000 -0.04792 -0.04791 1.20414 D32 -2.98001 0.00012 0.00000 -0.04978 -0.04978 -3.02980 D33 -2.96697 -0.00043 0.00000 -0.06250 -0.06250 -3.02947 D34 -0.81703 -0.00006 0.00000 -0.05211 -0.05211 -0.86914 D35 1.23410 -0.00007 0.00000 -0.05398 -0.05398 1.18011 D36 1.20687 -0.00053 0.00000 -0.06110 -0.06111 1.14577 D37 -2.92637 -0.00016 0.00000 -0.05072 -0.05071 -2.97708 D38 -0.87524 -0.00017 0.00000 -0.05258 -0.05259 -0.92783 D39 1.24686 -0.00049 0.00000 -0.03168 -0.03168 1.21518 D40 -0.83342 -0.00024 0.00000 -0.02875 -0.02874 -0.86216 D41 -2.94045 -0.00044 0.00000 -0.03086 -0.03086 -2.97131 D42 -2.98037 0.00005 0.00000 -0.02457 -0.02457 -3.00494 D43 1.22253 0.00030 0.00000 -0.02164 -0.02164 1.20090 D44 -0.88450 0.00010 0.00000 -0.02375 -0.02375 -0.90825 D45 -0.87941 -0.00009 0.00000 -0.02684 -0.02684 -0.90625 D46 -2.95970 0.00016 0.00000 -0.02390 -0.02390 -2.98359 D47 1.21646 -0.00004 0.00000 -0.02601 -0.02601 1.19044 D48 -3.03477 -0.00009 0.00000 -0.05940 -0.05940 -3.09417 D49 0.10266 -0.00010 0.00000 -0.05989 -0.05989 0.04277 D50 1.18033 -0.00049 0.00000 -0.06306 -0.06306 1.11727 D51 -1.96542 -0.00049 0.00000 -0.06355 -0.06355 -2.02897 D52 -0.93125 -0.00015 0.00000 -0.06080 -0.06080 -0.99205 D53 2.20618 -0.00016 0.00000 -0.06130 -0.06130 2.14489 D54 1.11611 0.00022 0.00000 0.00842 0.00842 1.12454 D55 -0.98037 0.00011 0.00000 0.00653 0.00654 -0.97384 D56 -3.07704 0.00034 0.00000 0.01052 0.01052 -3.06651 D57 -1.04439 -0.00023 0.00000 -0.00293 -0.00293 -1.04732 D58 -3.14088 -0.00034 0.00000 -0.00481 -0.00481 3.13749 D59 1.04564 -0.00011 0.00000 -0.00082 -0.00083 1.04481 D60 -3.11923 0.00004 0.00000 0.00299 0.00299 -3.11624 D61 1.06746 -0.00007 0.00000 0.00111 0.00110 1.06857 D62 -1.02920 0.00016 0.00000 0.00509 0.00509 -1.02411 D63 1.88995 -0.00012 0.00000 0.00165 0.00165 1.89159 D64 -1.22756 -0.00025 0.00000 -0.00879 -0.00880 -1.23636 D65 -2.23578 0.00040 0.00000 0.01256 0.01257 -2.22320 D66 0.92990 0.00027 0.00000 0.00213 0.00213 0.93203 D67 -0.14384 -0.00007 0.00000 0.00352 0.00352 -0.14031 D68 3.02185 -0.00020 0.00000 -0.00692 -0.00692 3.01492 D69 -0.00090 -0.00013 0.00000 -0.00572 -0.00572 -0.00662 D70 3.13232 -0.00003 0.00000 -0.00138 -0.00139 3.13094 D71 -3.13848 -0.00012 0.00000 -0.00525 -0.00525 3.13945 D72 -0.00526 -0.00002 0.00000 -0.00091 -0.00091 -0.00618 D73 -3.13499 0.00003 0.00000 0.00156 0.00157 -3.13342 D74 0.01421 -0.00007 0.00000 -0.00308 -0.00309 0.01112 D75 0.00271 0.00002 0.00000 0.00109 0.00109 0.00380 D76 -3.13128 -0.00008 0.00000 -0.00355 -0.00356 -3.13484 D77 3.13678 0.00011 0.00000 0.00494 0.00494 -3.14147 D78 -0.00200 0.00008 0.00000 0.00357 0.00357 0.00157 D79 0.00340 0.00002 0.00000 0.00069 0.00069 0.00408 D80 -3.13538 -0.00001 0.00000 -0.00068 -0.00068 -3.13606 D81 0.00150 -0.00002 0.00000 -0.00107 -0.00107 0.00043 D82 3.14157 -0.00002 0.00000 -0.00067 -0.00067 3.14090 D83 3.13527 0.00009 0.00000 0.00375 0.00374 3.13900 D84 -0.00784 0.00009 0.00000 0.00414 0.00413 -0.00371 D85 0.00451 -0.00010 0.00000 -0.00562 -0.00562 -0.00111 D86 -3.12335 -0.00008 0.00000 -0.00441 -0.00441 -3.12776 D87 3.12730 -0.00000 0.00000 -0.00021 -0.00022 3.12708 D88 -0.00056 0.00001 0.00000 0.00100 0.00100 0.00044 D89 -2.95467 0.00002 0.00000 0.00103 0.00103 -2.95364 D90 0.19048 0.00002 0.00000 0.00116 0.00116 0.19164 D91 0.20639 -0.00007 0.00000 -0.00453 -0.00453 0.20186 D92 -2.93164 -0.00006 0.00000 -0.00440 -0.00440 -2.93605 D93 3.14147 0.00002 0.00000 0.00104 0.00104 -3.14068 D94 0.00119 -0.00001 0.00000 -0.00062 -0.00062 0.00057 D95 -0.00296 0.00005 0.00000 0.00241 0.00241 -0.00055 D96 3.13995 0.00002 0.00000 0.00075 0.00075 3.14071 D97 3.13938 -0.00002 0.00000 -0.00086 -0.00086 3.13852 D98 -0.00354 0.00002 0.00000 0.00081 0.00081 -0.00273 D99 -0.00072 -0.00003 0.00000 -0.00124 -0.00124 -0.00196 D100 3.13954 0.00001 0.00000 0.00043 0.00043 3.13997 D101 -3.12825 -0.00002 0.00000 -0.00098 -0.00098 -3.12923 D102 0.02918 -0.00008 0.00000 -0.00384 -0.00384 0.02535 D103 0.00978 -0.00002 0.00000 -0.00110 -0.00110 0.00869 D104 -3.11597 -0.00008 0.00000 -0.00395 -0.00395 -3.11992 D105 3.12959 0.00003 0.00000 0.00155 0.00155 3.13114 D106 -0.00941 0.00006 0.00000 0.00290 0.00290 -0.00651 D107 -0.00854 0.00004 0.00000 0.00168 0.00168 -0.00686 D108 3.13564 0.00007 0.00000 0.00303 0.00303 3.13867 D109 -0.00425 -0.00001 0.00000 -0.00028 -0.00027 -0.00452 D110 -3.13874 -0.00003 0.00000 -0.00118 -0.00118 -3.13992 D111 3.12168 0.00006 0.00000 0.00258 0.00258 3.12425 D112 -0.01281 0.00004 0.00000 0.00167 0.00167 -0.01115 D113 0.00180 -0.00002 0.00000 -0.00089 -0.00089 0.00090 D114 -3.13812 0.00001 0.00000 0.00040 0.00040 -3.13773 D115 3.14074 -0.00005 0.00000 -0.00225 -0.00225 3.13849 D116 0.00082 -0.00002 0.00000 -0.00096 -0.00096 -0.00014 D117 -0.00264 0.00002 0.00000 0.00107 0.00107 -0.00157 D118 -3.14086 -0.00000 0.00000 -0.00027 -0.00028 -3.14114 D119 3.13192 0.00004 0.00000 0.00194 0.00194 3.13387 D120 -0.00630 0.00001 0.00000 0.00059 0.00059 -0.00571 D121 0.00386 -0.00001 0.00000 -0.00049 -0.00049 0.00336 D122 -3.14111 0.00002 0.00000 0.00086 0.00086 -3.14025 D123 -3.13939 -0.00004 0.00000 -0.00178 -0.00178 -3.14117 D124 -0.00117 -0.00001 0.00000 -0.00042 -0.00042 -0.00160 Item Value Threshold Converged? Maximum Force 0.003649 0.000002 NO RMS Force 0.000626 0.000001 NO Maximum Displacement 0.368498 0.000006 NO RMS Displacement 0.071086 0.000004 NO Predicted change in Energy=-2.998265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.773163 -1.637954 2.647588 2 9 0 -3.567187 -1.101988 1.733052 3 9 0 -6.933644 -0.942464 -1.523164 4 8 0 -0.766796 0.279973 -1.176957 5 7 0 -2.128408 2.000562 0.767602 6 7 0 1.547991 -1.070035 0.272439 7 7 0 -1.800359 2.712101 -0.333549 8 7 0 -3.695767 3.513384 0.582477 9 7 0 8.586417 0.951209 -1.775630 10 6 0 -1.500268 -0.211968 -0.080060 11 6 0 -0.881353 -1.579770 0.337367 12 6 0 -1.394591 0.799841 1.089583 13 6 0 -2.969535 -0.421661 -0.459488 14 6 0 -0.827970 -2.547983 -0.846125 15 6 0 0.486350 -1.407837 0.935994 16 6 0 -3.933206 -0.849698 0.453495 17 6 0 -3.407892 -0.180675 -1.763180 18 6 0 2.655100 -0.967628 1.083368 19 6 0 -5.267646 -1.032096 0.128442 20 6 0 -4.736220 -0.351151 -2.141377 21 6 0 -3.264670 2.482625 1.292338 22 6 0 2.422871 -1.242192 2.408430 23 6 0 -5.646960 -0.774543 -1.182861 24 6 0 3.937190 -0.572760 0.487270 25 6 0 -2.771483 3.608481 -0.402331 26 6 0 5.141146 -0.663689 1.202652 27 6 0 3.963211 -0.087226 -0.830203 28 6 0 6.338851 -0.272075 0.626602 29 6 0 5.155490 0.305415 -1.417549 30 6 0 6.350828 0.216358 -0.689290 31 6 0 7.583361 0.620734 -1.287440 32 1 0 -1.538496 -1.990993 1.110705 33 1 0 -0.343099 1.057431 1.236242 34 1 0 -1.797623 0.397370 2.017201 35 1 0 -0.156106 -2.163648 -1.614776 36 1 0 -1.822870 -2.677464 -1.280256 37 1 0 -0.462785 -3.524486 -0.517840 38 1 0 -0.983775 1.228501 -1.257061 39 1 0 -2.673266 0.146770 -2.490560 40 1 0 -5.983381 -1.361698 0.872751 41 1 0 -5.067880 -0.160892 -3.156531 42 1 0 -3.725312 2.060018 2.174142 43 1 0 3.115137 -1.220828 3.238843 44 1 0 -2.802677 4.354006 -1.185002 45 1 0 5.147830 -1.054847 2.215101 46 1 0 3.031161 -0.020963 -1.380875 47 1 0 7.267019 -0.346157 1.184245 48 1 0 5.169704 0.683407 -2.435043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467916 0.000000 3 F 8.790549 4.686302 0.000000 4 O 4.547203 4.268507 6.296366 0.000000 5 N 5.019189 3.553589 6.082705 2.931846 0.000000 6 N 2.562074 5.319724 8.670560 3.046557 4.815565 7 N 5.867978 4.683993 6.412616 2.773956 1.351457 8 N 7.125468 4.758362 5.896792 4.704192 2.186210 9 N 9.344279 12.815481 15.637200 9.396359 11.062398 10 C 3.826484 2.889925 5.669017 1.408250 2.451199 11 C 2.842170 3.064297 6.363801 2.401030 3.815629 12 C 3.615160 2.958239 6.367353 2.408649 1.443569 13 C 5.014087 2.372185 4.137247 2.420559 2.842605 14 C 3.949406 4.030679 6.349436 2.847899 4.998451 15 C 1.750648 4.142464 7.830731 2.980543 4.299128 16 C 5.252171 1.354580 3.594220 3.736399 3.388205 17 C 6.249780 3.619092 3.615087 2.744311 3.577671 18 C 2.537283 6.257555 9.936733 4.286601 5.638423 19 C 6.573015 2.339064 2.347634 4.866542 4.411389 20 C 7.412378 4.116017 2.358074 4.133370 4.559977 21 C 5.926210 3.624251 5.754968 4.145897 1.341202 22 C 1.713289 6.029643 10.153406 5.034477 5.824252 23 C 7.525676 3.596557 1.341477 4.992798 4.887301 24 C 3.976515 7.625466 11.061354 5.062044 6.594850 25 C 7.027915 5.232735 6.268249 3.962042 2.089902 26 C 4.702798 8.735474 12.381775 6.438697 7.754607 27 C 4.967513 8.019159 10.952310 4.756894 6.634732 28 C 6.076750 10.002129 13.462171 7.351722 8.768081 29 C 6.285444 9.380414 12.153827 5.927225 7.791250 30 C 6.758962 10.294309 13.360966 7.134594 8.786544 31 C 8.183208 11.680148 14.602828 8.357837 10.022254 32 H 2.798288 2.300703 6.094612 3.314544 4.049472 33 H 3.240839 3.912116 7.419514 2.570503 2.072788 34 H 3.338993 2.336701 6.380287 3.358427 2.059403 35 H 4.394046 4.895973 6.887286 2.556543 5.187132 36 H 4.821610 3.821622 5.402707 3.142037 5.115760 37 H 3.886709 4.535673 7.039143 3.873082 5.912091 38 H 5.152637 4.587589 6.339152 0.976320 2.450617 39 H 6.439229 4.494151 4.502567 2.319035 3.788012 40 H 6.991227 2.577898 2.611353 5.840303 5.116313 41 H 8.365841 5.200554 2.599965 4.755250 5.358282 42 H 5.842553 3.196536 5.742679 4.811574 2.128848 43 H 2.451208 6.850912 11.123498 6.068039 6.631678 44 H 7.961090 6.234371 6.725462 4.554407 3.131454 45 H 4.434497 8.728466 12.647105 6.947704 8.023367 46 H 4.893028 7.375863 10.008334 3.815314 5.943371 47 H 6.780876 10.874396 14.468742 8.396994 9.693025 48 H 7.109953 9.843471 12.246062 6.081741 8.078012 6 7 8 9 10 6 N 0.000000 7 N 5.087555 0.000000 8 N 6.971431 2.252494 0.000000 9 N 7.603910 10.633223 12.766262 0.000000 10 C 3.186286 2.950337 4.374634 10.294131 0.000000 11 C 2.483095 4.440141 5.824193 10.025432 1.558263 12 C 3.580915 2.417993 3.593867 10.385224 1.550158 13 C 4.622137 3.347132 4.134934 11.711405 1.531889 14 C 3.013421 5.373710 6.856044 10.086575 2.548687 15 C 1.296726 4.880027 6.467882 8.861664 2.531624 16 C 5.488611 4.225504 4.371441 12.843411 2.571102 17 C 5.430975 3.605019 4.385322 12.047604 2.544190 18 C 1.376148 5.949720 7.788702 6.858303 4.380830 19 C 6.817264 5.123917 4.830978 14.124236 3.861246 20 C 6.770127 4.612054 4.841132 13.391138 3.839243 21 C 6.068220 2.200085 1.323711 12.337176 3.501060 22 C 2.314630 6.402386 7.961617 7.765736 4.758672 23 C 7.346600 5.260642 5.030893 14.349864 4.327553 24 C 2.449837 6.662095 8.658387 5.390594 5.478866 25 C 6.403255 1.323371 1.353954 11.745166 4.039267 26 C 3.733788 7.870220 9.794059 4.831971 6.779217 27 C 2.831081 6.426634 8.580210 4.831791 5.516147 28 C 4.869755 8.722037 10.724981 3.509800 7.871135 29 C 4.214494 7.439826 9.624755 3.509492 6.808500 30 C 5.064283 8.532123 10.649969 2.591910 7.886338 31 C 6.458916 9.661155 11.793334 1.163471 9.201275 32 H 3.328252 4.926817 5.935571 10.931667 2.141100 33 H 3.005204 2.706618 4.207077 9.424378 2.164038 34 H 4.048531 3.299092 3.920577 11.068902 2.204136 35 H 2.767945 5.302644 7.041719 9.282236 2.823328 36 H 4.044428 5.472127 6.730834 11.034760 2.761017 37 H 3.269877 6.381072 7.822691 10.173590 3.498685 38 H 3.745994 1.928925 3.994934 9.588241 1.930556 39 H 5.189777 3.463465 4.671526 11.310999 2.704650 40 H 7.560887 5.962270 5.392945 14.988077 4.725254 41 H 7.506939 5.186522 5.418780 13.768931 4.711172 42 H 6.420392 3.227874 2.155585 12.977243 3.897970 43 H 3.358309 7.238233 8.709619 7.732890 5.773636 44 H 7.104412 2.103680 2.151334 11.901232 4.874966 45 H 4.090599 8.304386 10.086793 5.636849 7.083460 46 H 2.456377 5.648903 7.848434 5.653478 4.718310 47 H 5.836323 9.688858 11.637906 3.490678 8.858995 48 H 4.849930 7.557357 9.783188 3.490053 7.129949 11 12 13 14 15 11 C 0.000000 12 C 2.547899 0.000000 13 C 2.517280 2.524308 0.000000 14 C 1.530013 3.908446 3.042538 0.000000 15 C 1.502840 2.904371 3.855263 2.490646 0.000000 16 C 3.140111 3.093566 1.394781 3.770368 4.480714 17 C 3.571157 3.626713 1.396368 3.619550 4.894547 18 C 3.665752 4.418595 5.857901 4.283952 2.217877 19 C 4.425286 4.390938 2.449409 4.791494 5.822524 20 C 4.744858 4.788566 2.440266 4.666709 6.153214 21 C 4.805749 2.523899 3.404537 5.984777 5.415979 22 C 3.914225 4.525735 6.162488 4.781755 2.438364 23 C 5.066606 5.072014 2.795782 5.145984 6.519824 24 C 4.924926 5.538475 6.972949 5.327869 3.578687 25 C 5.571148 3.465559 4.035410 6.471186 6.129277 26 C 6.152920 6.698550 8.282779 6.586228 4.721439 27 C 5.201991 5.760079 6.950701 5.386185 4.117284 28 C 7.343370 7.821093 9.372727 7.662376 5.969711 29 C 6.563317 7.030912 8.213558 6.653585 5.502296 30 C 7.522270 7.968460 9.345000 7.694238 6.298544 31 C 8.895707 9.289022 10.636526 8.999222 7.708847 32 H 1.094985 2.794621 2.641245 2.155057 2.114379 33 H 2.837697 1.092473 3.458522 4.191702 2.618335 34 H 2.751450 1.088528 2.859751 4.220660 3.105530 35 H 2.162813 4.198770 3.504938 1.090843 2.736865 36 H 2.169813 4.229800 2.660291 1.093189 3.443286 37 H 2.165294 4.706578 3.989326 1.093018 2.737644 38 H 3.230956 2.420590 2.702295 3.801970 3.731090 39 H 3.766838 3.857322 2.129823 3.656635 4.913375 40 H 5.134674 5.077032 3.426630 5.562380 6.470205 41 H 5.634496 5.696099 3.427112 5.386374 7.010928 42 H 4.970906 2.862966 3.696746 6.224972 5.594383 43 H 4.951701 5.388884 7.165162 5.830643 3.499801 44 H 6.420187 4.448431 4.833344 7.186916 6.965283 45 H 6.336598 6.892745 8.570062 6.878280 4.846659 46 H 4.548626 5.134604 6.084230 4.643778 3.710440 47 H 8.284623 8.737606 10.367960 8.631297 6.867770 48 H 7.030187 7.451612 8.448148 6.995615 6.137671 16 17 18 19 20 16 C 0.000000 17 C 2.374277 0.000000 18 C 6.619397 6.744035 0.000000 19 C 1.385518 2.786006 7.980347 0.000000 20 C 2.761655 1.391600 8.087685 2.428616 0.000000 21 C 3.500710 4.055844 6.855042 4.209493 4.688939 22 C 6.661496 7.247548 1.372990 8.024122 8.529202 23 C 2.370709 2.388068 8.607977 1.389147 1.388329 24 C 7.875338 7.692105 1.467995 9.223272 9.065701 25 C 4.685871 4.076104 7.252302 5.295989 4.750069 26 C 9.107123 9.061762 2.507396 10.470559 10.432765 27 C 8.036333 7.430501 2.479520 9.328478 8.801644 28 C 10.289741 10.035857 3.776566 11.642017 11.416005 29 C 9.350907 8.584128 3.758614 10.621712 9.939866 30 C 10.402104 9.825655 4.266444 11.713934 11.196127 31 C 11.739860 11.030695 5.694856 13.033991 12.387326 32 H 2.732967 3.876997 4.316743 3.973774 4.846705 33 H 4.139891 4.463451 3.621247 5.463013 5.717685 34 H 2.925930 4.149504 4.749948 4.201410 5.146786 35 H 4.502298 3.811603 4.075945 5.517885 4.953776 36 H 3.286356 2.996576 5.344387 4.069170 3.826339 37 H 4.487962 4.626619 4.338502 5.451273 5.564906 38 H 3.993000 2.849259 4.852010 5.038002 4.166313 39 H 3.353782 1.084426 6.512014 3.870362 2.150729 40 H 2.154330 3.869895 8.650029 1.083932 3.414905 41 H 3.846326 2.167344 8.847146 3.404401 1.084774 42 H 3.386781 4.541361 7.146054 4.015576 5.045728 43 H 7.587822 8.285654 2.218516 8.943225 9.557558 44 H 5.571472 4.611281 7.953152 6.067232 5.176075 45 H 9.252597 9.475826 2.739001 10.622466 10.824441 46 H 7.249421 6.452369 2.666476 8.495329 7.811504 47 H 11.235327 11.075578 4.654697 12.597740 12.455422 48 H 9.672488 8.647150 4.629079 10.883597 9.964130 21 22 23 24 25 21 C 0.000000 22 C 6.889706 0.000000 23 C 4.734032 8.845238 0.000000 24 C 7.864496 2.536170 9.730672 0.000000 25 C 2.093487 7.642691 5.299857 7.954901 0.000000 26 C 8.975805 3.029453 11.049262 1.403407 9.134392 27 C 7.959370 3.767670 9.641170 1.404334 7.693986 28 C 10.012952 4.410322 12.132036 2.424418 9.955682 29 C 9.109491 4.949788 10.858835 2.425650 8.647416 30 C 10.075744 5.210766 12.048751 2.798687 9.736806 31 C 11.304940 6.615179 13.304101 4.227125 10.813549 32 H 4.798534 4.235236 4.860007 5.690623 5.929894 33 H 3.251139 3.783237 6.110575 4.641051 3.884562 34 H 2.650649 4.544645 5.141126 6.014143 4.136879 35 H 6.300979 4.866867 5.680285 4.868736 6.451952 36 H 5.943362 5.804544 4.272500 6.382179 6.417455 37 H 6.871149 4.700950 5.905939 5.392839 7.498176 38 H 3.643453 5.580805 5.075725 5.522963 3.096897 39 H 4.485120 7.204161 3.376648 7.285830 4.043982 40 H 4.727183 8.546208 2.164133 9.959354 6.053494 41 H 5.480163 9.394113 2.146456 9.723076 5.202617 42 H 1.080911 6.982810 4.795512 8.275928 3.153687 43 H 7.629311 1.081330 9.824713 2.943963 8.439945 44 H 3.138904 8.457928 5.864466 8.514418 1.081367 45 H 9.172532 2.738225 11.320433 2.164130 9.555788 46 H 7.283646 4.027437 8.713029 2.148332 6.913833 47 H 10.905511 5.076148 13.136117 3.409529 10.905407 48 H 9.395170 5.891711 10.986073 3.411299 8.703472 26 27 28 29 30 26 C 0.000000 27 C 2.419161 0.000000 28 C 1.385530 2.792869 0.000000 29 C 2.793711 1.385882 2.431542 0.000000 30 C 2.411899 2.410961 1.403668 1.402542 0.000000 31 C 3.716815 3.716955 2.451422 2.451716 1.428440 32 H 6.810860 6.136794 8.077230 7.514985 8.387718 33 H 5.748072 4.911694 6.840154 6.151635 7.015963 34 H 7.066531 6.444358 8.281554 7.755755 8.588079 35 H 6.184550 4.679301 7.126451 5.860735 6.990074 36 H 7.662744 6.355362 8.719845 7.590383 8.690960 37 H 6.522905 5.612644 7.625626 6.858762 7.774871 38 H 6.866238 5.136732 7.708487 6.210347 7.425846 39 H 8.681111 6.845025 9.545176 7.903539 9.202373 40 H 11.151285 10.171481 12.372763 11.493440 12.532475 41 H 11.112133 9.326191 12.018235 10.380693 11.688305 42 H 9.326117 8.529369 10.446096 9.738969 10.636114 43 H 2.925951 4.308296 4.256321 5.307960 5.288235 44 H 9.694457 8.101090 10.404330 8.931830 10.057461 45 H 1.085404 3.407856 2.134149 3.878984 3.390966 46 H 3.397020 1.084596 3.877349 2.149567 3.399235 47 H 2.149535 3.878169 1.085334 3.413567 2.160084 48 H 3.879215 2.150585 3.413726 1.085530 2.158898 31 32 33 34 35 31 C 0.000000 32 H 9.786751 0.000000 33 H 8.329972 3.276831 0.000000 34 H 9.948537 2.567715 1.777981 0.000000 35 H 8.231602 3.060892 4.305650 4.737578 0.000000 36 H 9.967715 2.503758 4.740456 4.508710 1.775954 37 H 9.083809 2.482119 4.907656 4.856870 1.774599 38 H 8.588720 4.034745 2.579978 3.474754 3.509938 39 H 10.337820 4.338991 4.488656 4.598855 3.527197 40 H 13.879947 4.495512 6.147934 4.682377 6.386552 41 H 12.812429 5.832248 6.565388 6.146035 5.523908 42 H 11.913865 4.724801 3.650233 2.550493 6.703319 43 H 6.621451 5.174788 4.600030 5.314714 5.928538 44 H 11.037101 6.864943 4.772772 5.188372 7.047614 45 H 4.583358 6.841273 5.964074 7.098409 6.635445 46 H 4.598155 5.565137 4.404300 5.919381 3.847659 47 H 2.672859 8.958125 7.738647 9.133148 8.138832 48 H 2.673323 8.045166 6.633945 8.273327 6.094491 36 37 38 39 40 36 H 0.000000 37 H 1.774417 0.000000 38 H 3.995145 4.838260 0.000000 39 H 3.188151 4.717623 2.355004 0.000000 40 H 4.865853 6.090023 6.020074 4.954210 0.000000 41 H 4.514824 6.283579 4.713631 2.504466 4.302928 42 H 6.164080 7.005536 4.469967 5.150414 4.301236 43 H 6.850399 5.676358 6.558463 8.258450 9.402195 44 H 7.100048 8.245656 3.616958 4.407047 6.857149 45 H 7.964990 6.711712 7.407169 9.206338 11.216056 46 H 5.534324 5.022665 4.206684 5.813778 9.388203 47 H 9.702311 8.529287 8.747292 10.609262 13.292910 48 H 7.843793 7.287453 6.288885 7.861504 11.811658 41 42 43 44 45 41 H 0.000000 42 H 5.928828 0.000000 43 H 10.439638 7.660893 0.000000 44 H 5.422396 4.171030 9.255793 0.000000 45 H 11.576455 9.404079 2.281981 10.199360 0.000000 46 H 8.292587 7.913189 4.773733 7.294682 4.298865 47 H 13.077706 11.296058 4.714291 11.362378 2.460867 48 H 10.297646 10.112416 6.327744 8.865369 4.964458 46 47 48 46 H 0.000000 47 H 4.962669 0.000000 48 H 2.486117 4.307898 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2826640 0.0631282 0.0602831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.8293059589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3109.7752117801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.009539 -0.008635 -0.011198 Rot= 0.999999 0.000946 0.000164 -0.000591 Ang= 0.13 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1184 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1456 482. Error on total polarization charges = 0.01039 SCF Done: E(RAPFD) = -1794.26240877 A.U. after 11 cycles NFock= 11 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 0.000135699 -0.000075613 -0.000403744 2 9 -0.000290857 0.000824307 -0.000466020 3 9 -0.000793845 -0.000130398 -0.000219400 4 8 0.000797323 -0.001190359 -0.000366027 5 7 -0.000288791 0.000846422 -0.000455693 6 7 0.000831907 0.000370147 -0.000549131 7 7 0.000247386 -0.000481176 -0.000493451 8 7 -0.001251671 0.001390493 0.000129224 9 7 0.000167306 0.000021132 -0.000026905 10 6 -0.000322714 -0.000958776 0.000132590 11 6 -0.000060932 0.000204447 0.000256057 12 6 0.000553250 -0.000665436 -0.000438668 13 6 -0.000186351 0.000454388 -0.000221542 14 6 0.000259288 0.000355760 0.000198321 15 6 -0.000464889 0.000208850 0.000671392 16 6 0.000322961 -0.000127425 0.001200828 17 6 0.000288316 0.000487476 0.000642453 18 6 -0.000165195 -0.000399758 -0.000492955 19 6 -0.000502836 -0.000041377 -0.000354778 20 6 -0.000552510 0.000020529 -0.000103461 21 6 0.000682244 -0.000225582 -0.001411552 22 6 -0.000254715 0.000130860 0.000264152 23 6 0.001288770 0.000232208 0.000437004 24 6 -0.000394855 0.000114011 -0.000271931 25 6 -0.000363807 -0.001191301 0.001882120 26 6 -0.000100370 -0.000025421 0.000018536 27 6 -0.000156515 -0.000395557 0.000858611 28 6 0.000231104 0.000147821 -0.000295442 29 6 0.000295887 0.000168872 -0.000281309 30 6 0.000004404 -0.000111813 0.000353593 31 6 -0.000145031 0.000010310 -0.000116091 32 1 0.000505091 -0.000063260 -0.000409592 33 1 0.000019732 -0.000030321 0.000198067 34 1 -0.000536377 -0.000323982 0.000245360 35 1 0.000097471 -0.000013751 -0.000294128 36 1 0.000103439 -0.000049022 0.000018707 37 1 0.000098887 -0.000022130 -0.000052372 38 1 0.000495934 0.000719181 0.000457431 39 1 -0.000418012 -0.000406181 -0.000357052 40 1 0.000074069 -0.000036957 -0.000005393 41 1 0.000124022 -0.000002667 0.000055432 42 1 -0.000066280 0.000353075 -0.000040507 43 1 -0.000199363 0.000020710 0.000044681 44 1 -0.000033771 -0.000131215 0.000159639 45 1 0.000068503 0.000042921 -0.000070037 46 1 -0.000050464 0.000037910 -0.000109880 47 1 -0.000065205 -0.000008742 -0.000025715 48 1 -0.000027639 -0.000053609 0.000108579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882120 RMS 0.000465145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111194 RMS 0.000417137 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= -6.29D-05 DEPred=-3.00D-04 R= 2.10D-01 Trust test= 2.10D-01 RLast= 2.46D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00254 0.00375 0.00567 0.00746 Eigenvalues --- 0.01129 0.01193 0.01253 0.01394 0.01680 Eigenvalues --- 0.01693 0.01694 0.01743 0.01778 0.01796 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02164 0.02165 0.02167 0.02172 0.02187 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02239 Eigenvalues --- 0.02244 0.02257 0.02267 0.02350 0.02394 Eigenvalues --- 0.02488 0.02540 0.02563 0.03853 0.04593 Eigenvalues --- 0.04809 0.05052 0.05429 0.05630 0.05682 Eigenvalues --- 0.05773 0.06337 0.06908 0.09119 0.12534 Eigenvalues --- 0.14467 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16819 Eigenvalues --- 0.16848 0.17828 0.18156 0.21831 0.21986 Eigenvalues --- 0.22343 0.22527 0.23322 0.23628 0.23858 Eigenvalues --- 0.23906 0.24025 0.24568 0.24660 0.24736 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26634 0.27258 0.28036 0.29290 Eigenvalues --- 0.29463 0.29653 0.32235 0.33084 0.34105 Eigenvalues --- 0.34431 0.34446 0.34487 0.34724 0.34992 Eigenvalues --- 0.35265 0.35338 0.35347 0.35374 0.35445 Eigenvalues --- 0.35458 0.35549 0.35878 0.35882 0.35904 Eigenvalues --- 0.36046 0.39135 0.40922 0.41509 0.42276 Eigenvalues --- 0.42725 0.42962 0.43883 0.45235 0.45326 Eigenvalues --- 0.46545 0.46667 0.47052 0.47409 0.47500 Eigenvalues --- 0.47612 0.47869 0.48049 0.49046 0.51903 Eigenvalues --- 0.52134 0.53008 0.55249 0.56252 0.58274 Eigenvalues --- 0.60819 0.65222 1.25730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.10747253D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40457 0.59543 Iteration 1 RMS(Cart)= 0.05389093 RMS(Int)= 0.00073545 Iteration 2 RMS(Cart)= 0.00131090 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30824 -0.00045 0.00179 -0.00379 -0.00200 3.30624 R2 3.23765 -0.00038 0.00200 -0.00399 -0.00199 3.23566 R3 2.55978 -0.00067 0.00210 -0.00420 -0.00210 2.55768 R4 2.53502 0.00083 -0.00249 0.00495 0.00247 2.53749 R5 2.66121 0.00044 -0.00320 0.00590 0.00269 2.66390 R6 1.84498 0.00055 0.00005 0.00049 0.00054 1.84552 R7 2.55388 -0.00085 -0.00161 0.00188 0.00027 2.55415 R8 2.72795 0.00107 -0.00066 0.00260 0.00194 2.72989 R9 2.53451 0.00024 0.00240 -0.00376 -0.00137 2.53314 R10 2.45046 0.00065 -0.00224 0.00428 0.00204 2.45250 R11 2.60054 -0.00033 -0.00190 0.00282 0.00092 2.60147 R12 2.50081 0.00042 0.00085 -0.00105 -0.00020 2.50060 R13 2.50145 -0.00019 -0.00364 0.00592 0.00228 2.50373 R14 2.55860 -0.00060 -0.00186 0.00249 0.00063 2.55923 R15 2.19864 0.00016 -0.00074 0.00132 0.00057 2.19921 R16 2.94469 -0.00041 -0.00124 0.00125 0.00001 2.94470 R17 2.92937 -0.00056 -0.00094 0.00047 -0.00047 2.92891 R18 2.89485 0.00030 -0.00025 0.00098 0.00072 2.89557 R19 2.89131 -0.00005 -0.00053 0.00079 0.00026 2.89156 R20 2.83996 -0.00036 -0.00128 0.00153 0.00025 2.84021 R21 2.06922 -0.00057 0.00100 -0.00258 -0.00158 2.06764 R22 2.06447 0.00004 0.00040 -0.00062 -0.00021 2.06426 R23 2.05702 0.00053 0.00071 -0.00037 0.00034 2.05736 R24 2.63575 0.00036 -0.00052 0.00133 0.00081 2.63656 R25 2.63875 -0.00001 -0.00086 0.00145 0.00060 2.63935 R26 2.06139 0.00026 -0.00003 0.00046 0.00043 2.06183 R27 2.06583 -0.00010 0.00015 -0.00040 -0.00025 2.06558 R28 2.06550 0.00004 0.00021 -0.00029 -0.00008 2.06542 R29 2.61825 0.00021 -0.00019 0.00056 0.00037 2.61862 R30 2.62974 0.00019 -0.00036 0.00081 0.00045 2.63019 R31 2.04927 -0.00017 0.00016 -0.00053 -0.00037 2.04890 R32 2.59458 0.00030 0.00011 0.00013 0.00024 2.59482 R33 2.77411 -0.00024 -0.00040 0.00031 -0.00009 2.77402 R34 2.62511 -0.00035 -0.00006 -0.00032 -0.00039 2.62472 R35 2.04834 -0.00004 -0.00024 0.00033 0.00009 2.04843 R36 2.62356 -0.00026 -0.00022 0.00004 -0.00018 2.62338 R37 2.04993 -0.00009 -0.00025 0.00028 0.00003 2.04996 R38 2.04262 -0.00015 -0.00001 -0.00020 -0.00021 2.04241 R39 2.04342 -0.00009 -0.00043 0.00058 0.00015 2.04357 R40 2.65206 0.00012 -0.00146 0.00258 0.00113 2.65318 R41 2.65381 -0.00059 -0.00192 0.00249 0.00057 2.65438 R42 2.04349 -0.00020 -0.00048 0.00049 0.00001 2.04350 R43 2.61827 0.00024 0.00031 -0.00023 0.00008 2.61835 R44 2.05112 -0.00008 0.00063 -0.00118 -0.00055 2.05057 R45 2.61894 0.00032 0.00058 -0.00062 -0.00004 2.61890 R46 2.04959 0.00010 0.00070 -0.00101 -0.00032 2.04927 R47 2.65255 -0.00028 -0.00149 0.00217 0.00068 2.65323 R48 2.05098 -0.00007 0.00009 -0.00025 -0.00016 2.05082 R49 2.65042 -0.00006 -0.00099 0.00158 0.00059 2.65101 R50 2.05135 -0.00012 -0.00002 -0.00015 -0.00017 2.05118 R51 2.69936 0.00009 0.00157 -0.00252 -0.00094 2.69842 A1 1.56171 -0.00003 -0.00189 0.00303 0.00114 1.56285 A2 1.86245 -0.00001 0.00023 -0.00041 -0.00018 1.86227 A3 2.09009 0.00073 -0.00044 0.00228 0.00184 2.09193 A4 1.91260 -0.00027 -0.00124 0.00133 0.00010 1.91270 A5 2.26836 -0.00047 0.00119 -0.00314 -0.00194 2.26642 A6 1.95681 -0.00042 0.00101 -0.00251 -0.00150 1.95530 A7 1.79347 -0.00075 -0.00305 0.00335 0.00030 1.79377 A8 1.79510 -0.00160 -0.00423 0.00328 -0.00095 1.79415 A9 1.88432 -0.00153 -0.00350 0.00122 -0.00229 1.88204 A10 1.90095 0.00079 -0.00071 0.00256 0.00187 1.90282 A11 1.93311 0.00094 0.00275 0.00086 0.00361 1.93672 A12 1.92169 0.00045 0.00075 -0.00156 -0.00080 1.92089 A13 1.90407 0.00149 0.00075 0.00447 0.00521 1.90928 A14 1.91943 -0.00211 -0.00009 -0.00743 -0.00751 1.91193 A15 1.94133 0.00012 -0.00244 0.00407 0.00165 1.94298 A16 1.94738 -0.00023 -0.00292 0.00312 0.00022 1.94760 A17 1.85509 0.00020 0.00154 -0.00011 0.00142 1.85651 A18 1.92704 -0.00011 -0.00178 0.00148 -0.00029 1.92676 A19 1.90666 0.00006 0.00455 -0.00609 -0.00155 1.90511 A20 1.88369 -0.00002 0.00147 -0.00302 -0.00156 1.88214 A21 1.91767 -0.00003 0.00100 -0.00193 -0.00094 1.91673 A22 1.89979 0.00037 0.00234 -0.00026 0.00208 1.90187 A23 1.88536 -0.00032 -0.00032 -0.00304 -0.00336 1.88199 A24 1.89738 0.00010 -0.00279 0.00675 0.00396 1.90133 A25 1.95673 -0.00017 -0.00117 -0.00047 -0.00164 1.95509 A26 1.90619 0.00007 0.00108 -0.00113 -0.00004 1.90615 A27 2.14426 -0.00107 0.00129 -0.00459 -0.00332 2.14095 A28 2.10449 0.00119 -0.00111 0.00440 0.00326 2.10775 A29 2.03442 -0.00012 -0.00018 0.00014 -0.00005 2.03437 A30 1.92153 0.00021 -0.00401 0.00742 0.00341 1.92493 A31 1.92877 0.00004 0.00019 -0.00015 0.00004 1.92881 A32 1.92270 0.00002 0.00119 -0.00196 -0.00077 1.92193 A33 1.89910 -0.00012 0.00108 -0.00215 -0.00107 1.89803 A34 1.89719 -0.00012 0.00044 -0.00119 -0.00075 1.89644 A35 1.89391 -0.00003 0.00119 -0.00213 -0.00093 1.89298 A36 1.98276 0.00026 0.00077 -0.00065 0.00012 1.98288 A37 2.12176 -0.00042 0.00057 -0.00191 -0.00134 2.12042 A38 2.17859 0.00016 -0.00143 0.00271 0.00128 2.17987 A39 2.08149 -0.00004 0.00033 -0.00069 -0.00037 2.08112 A40 2.04580 0.00004 -0.00036 0.00064 0.00027 2.04607 A41 2.15589 -0.00001 0.00002 0.00003 0.00005 2.15594 A42 2.13205 -0.00004 -0.00019 0.00027 0.00008 2.13213 A43 2.05520 0.00057 -0.00260 0.00623 0.00363 2.05883 A44 2.09593 -0.00053 0.00277 -0.00650 -0.00372 2.09221 A45 2.00176 0.00013 -0.00059 0.00123 0.00065 2.00241 A46 2.07527 -0.00025 -0.00286 0.00423 0.00137 2.07665 A47 2.20607 0.00012 0.00341 -0.00544 -0.00203 2.20404 A48 2.04884 -0.00006 0.00080 -0.00152 -0.00071 2.04813 A49 2.11169 -0.00002 0.00055 -0.00101 -0.00046 2.11123 A50 2.12266 0.00008 -0.00136 0.00253 0.00117 2.12382 A51 2.06678 0.00004 0.00119 -0.00196 -0.00077 2.06601 A52 2.12314 -0.00013 0.00080 -0.00171 -0.00091 2.12223 A53 2.09327 0.00008 -0.00199 0.00367 0.00168 2.09495 A54 1.92408 0.00112 0.00347 -0.00313 0.00034 1.92442 A55 2.14087 -0.00026 -0.00066 0.00078 0.00011 2.14098 A56 2.21823 -0.00086 -0.00280 0.00232 -0.00049 2.21774 A57 1.92173 0.00006 0.00069 -0.00111 -0.00041 1.92132 A58 2.11041 -0.00020 0.00065 -0.00169 -0.00104 2.10937 A59 2.25095 0.00015 -0.00133 0.00282 0.00148 2.25243 A60 2.06935 -0.00009 0.00050 -0.00099 -0.00049 2.06887 A61 2.08545 -0.00010 0.00114 -0.00208 -0.00094 2.08451 A62 2.12838 0.00019 -0.00165 0.00307 0.00142 2.12980 A63 2.12330 0.00036 0.00294 -0.00412 -0.00117 2.12213 A64 2.08303 -0.00022 -0.00277 0.00418 0.00140 2.08444 A65 2.07684 -0.00014 -0.00017 -0.00006 -0.00023 2.07661 A66 1.99937 0.00149 0.00498 -0.00481 0.00017 1.99954 A67 2.12441 -0.00071 -0.00181 0.00141 -0.00040 2.12401 A68 2.15937 -0.00079 -0.00317 0.00341 0.00024 2.15961 A69 2.10754 0.00007 0.00027 -0.00027 -0.00000 2.10754 A70 2.09916 0.00004 -0.00113 0.00204 0.00091 2.10007 A71 2.07642 -0.00011 0.00084 -0.00174 -0.00090 2.07552 A72 2.10771 0.00014 -0.00116 0.00225 0.00109 2.10880 A73 2.07318 0.00000 -0.00271 0.00463 0.00192 2.07511 A74 2.10229 -0.00015 0.00386 -0.00688 -0.00302 2.09927 A75 2.08920 0.00000 0.00130 -0.00215 -0.00085 2.08835 A76 2.10174 -0.00002 0.00185 -0.00317 -0.00132 2.10042 A77 2.09223 0.00002 -0.00315 0.00532 0.00217 2.09440 A78 2.08881 0.00001 0.00260 -0.00434 -0.00174 2.08707 A79 2.10269 -0.00003 0.00045 -0.00084 -0.00039 2.10229 A80 2.09168 0.00002 -0.00304 0.00517 0.00214 2.09382 A81 2.09624 -0.00009 -0.00284 0.00457 0.00173 2.09797 A82 2.09258 0.00013 0.00081 -0.00108 -0.00027 2.09231 A83 2.09437 -0.00004 0.00203 -0.00349 -0.00146 2.09290 A84 3.14289 -0.00013 -0.00150 -0.00149 -0.00300 3.13990 A85 3.14074 0.00002 0.00006 0.00065 0.00071 3.14144 D1 0.00307 0.00009 0.00142 0.00097 0.00239 0.00546 D2 -3.12630 0.00001 0.00702 -0.01162 -0.00460 -3.13090 D3 -0.00100 -0.00015 -0.00260 -0.00029 -0.00289 -0.00389 D4 3.12705 -0.00005 -0.00196 0.00140 -0.00056 3.12649 D5 -2.85669 0.00092 0.01657 -0.00843 0.00814 -2.84855 D6 -0.77026 0.00102 0.01507 -0.00814 0.00692 -0.76334 D7 1.34282 -0.00050 0.01623 -0.01515 0.00108 1.34390 D8 3.00138 0.00004 0.00088 0.00075 0.00164 3.00302 D9 0.01029 0.00017 0.00373 -0.00190 0.00184 0.01213 D10 -1.02576 -0.00007 0.00319 -0.00130 0.00190 -1.02386 D11 1.05011 0.00026 0.00180 0.00561 0.00741 1.05752 D12 3.11794 0.00036 0.00422 0.00240 0.00662 3.12456 D13 1.93046 -0.00018 -0.00061 0.00256 0.00195 1.93241 D14 -2.27686 0.00015 -0.00200 0.00947 0.00747 -2.26939 D15 -0.20903 0.00025 0.00041 0.00626 0.00667 -0.20236 D16 -0.01710 -0.00023 -0.00420 0.00161 -0.00258 -0.01968 D17 3.12863 0.00005 -0.00448 0.00797 0.00350 3.13213 D18 -2.98803 -0.00022 -0.00073 -0.00208 -0.00281 -2.99083 D19 0.15771 0.00006 -0.00101 0.00428 0.00327 0.16097 D20 -0.00422 0.00000 0.00020 -0.00135 -0.00114 -0.00536 D21 3.12469 0.00008 -0.00558 0.01168 0.00610 3.13079 D22 0.00349 -0.00012 -0.00232 0.00114 -0.00119 0.00230 D23 -3.12579 -0.00004 0.00056 -0.00114 -0.00056 -3.12635 D24 -0.00039 -0.00008 -0.00228 0.00172 -0.00055 -0.00094 D25 3.13298 -0.00005 -0.00218 0.00244 0.00026 3.13324 D26 0.01561 0.00015 0.00255 -0.00048 0.00207 0.01768 D27 -3.13035 -0.00014 0.00285 -0.00720 -0.00434 -3.13469 D28 -0.00946 -0.00004 -0.00010 -0.00081 -0.00092 -0.01038 D29 3.14055 -0.00007 -0.00020 -0.00154 -0.00174 3.13880 D30 -0.95620 0.00006 0.03472 -0.02265 0.01207 -0.94412 D31 1.20414 -0.00016 0.02853 -0.01545 0.01307 1.21721 D32 -3.02980 -0.00020 0.02964 -0.01747 0.01217 -3.01762 D33 -3.02947 -0.00024 0.03722 -0.02558 0.01164 -3.01784 D34 -0.86914 -0.00046 0.03103 -0.01838 0.01264 -0.85650 D35 1.18011 -0.00049 0.03214 -0.02041 0.01173 1.19185 D36 1.14577 0.00115 0.03638 -0.01829 0.01810 1.16387 D37 -2.97708 0.00092 0.03019 -0.01109 0.01910 -2.95798 D38 -0.92783 0.00089 0.03131 -0.01311 0.01820 -0.90963 D39 1.21518 0.00103 0.01886 0.01732 0.03619 1.25137 D40 -0.86216 0.00054 0.01711 0.01471 0.03182 -0.83034 D41 -2.97131 0.00050 0.01837 0.01187 0.03024 -2.94107 D42 -3.00494 -0.00009 0.01463 0.01943 0.03406 -2.97089 D43 1.20090 -0.00059 0.01288 0.01682 0.02969 1.23059 D44 -0.90825 -0.00063 0.01414 0.01397 0.02812 -0.88013 D45 -0.90625 0.00069 0.01598 0.01927 0.03525 -0.87100 D46 -2.98359 0.00020 0.01423 0.01665 0.03088 -2.95271 D47 1.19044 0.00016 0.01549 0.01381 0.02931 1.21975 D48 -3.09417 0.00052 0.03537 0.02859 0.06396 -3.03021 D49 0.04277 0.00020 0.03566 0.01592 0.05159 0.09436 D50 1.11727 0.00091 0.03755 0.02379 0.06132 1.17859 D51 -2.02897 0.00059 0.03784 0.01112 0.04895 -1.98003 D52 -0.99205 0.00073 0.03620 0.02749 0.06370 -0.92835 D53 2.14489 0.00041 0.03650 0.01482 0.05132 2.19621 D54 1.12454 -0.00024 -0.00502 0.00108 -0.00393 1.12061 D55 -0.97384 -0.00026 -0.00389 -0.00093 -0.00483 -0.97866 D56 -3.06651 -0.00025 -0.00627 0.00307 -0.00319 -3.06971 D57 -1.04732 0.00005 0.00174 -0.00694 -0.00519 -1.05251 D58 3.13749 0.00003 0.00287 -0.00895 -0.00608 3.13141 D59 1.04481 0.00004 0.00049 -0.00495 -0.00445 1.04036 D60 -3.11624 0.00011 -0.00178 -0.00039 -0.00217 -3.11841 D61 1.06857 0.00009 -0.00066 -0.00240 -0.00306 1.06551 D62 -1.02411 0.00010 -0.00303 0.00160 -0.00143 -1.02554 D63 1.89159 0.00004 -0.00098 -0.00043 -0.00141 1.89019 D64 -1.23636 -0.00006 0.00524 -0.01445 -0.00920 -1.24556 D65 -2.22320 -0.00006 -0.00749 0.00817 0.00067 -2.22253 D66 0.93203 -0.00015 -0.00127 -0.00586 -0.00712 0.92491 D67 -0.14031 -0.00006 -0.00210 -0.00022 -0.00232 -0.14263 D68 3.01492 -0.00016 0.00412 -0.01424 -0.01011 3.00481 D69 -0.00662 0.00026 0.00341 -0.00194 0.00148 -0.00514 D70 3.13094 -0.00014 0.00083 -0.00713 -0.00628 3.12466 D71 3.13945 0.00057 0.00313 0.01024 0.01336 -3.13037 D72 -0.00618 0.00017 0.00054 0.00506 0.00560 -0.00058 D73 -3.13342 0.00014 -0.00093 0.00694 0.00603 -3.12739 D74 0.01112 0.00036 0.00184 0.00829 0.01016 0.02129 D75 0.00380 -0.00017 -0.00065 -0.00497 -0.00563 -0.00183 D76 -3.13484 0.00006 0.00212 -0.00362 -0.00149 -3.13633 D77 -3.14147 -0.00045 -0.00294 -0.00666 -0.00959 3.13213 D78 0.00157 -0.00036 -0.00212 -0.00548 -0.00761 -0.00603 D79 0.00408 -0.00006 -0.00041 -0.00157 -0.00197 0.00211 D80 -3.13606 0.00003 0.00041 -0.00039 0.00001 -3.13605 D81 0.00043 0.00007 0.00064 0.00149 0.00212 0.00256 D82 3.14090 0.00011 0.00040 0.00264 0.00304 -3.13925 D83 3.13900 -0.00016 -0.00222 0.00013 -0.00207 3.13693 D84 -0.00371 -0.00012 -0.00246 0.00128 -0.00116 -0.00487 D85 -0.00111 0.00018 0.00335 -0.00040 0.00295 0.00184 D86 -3.12776 0.00008 0.00262 -0.00222 0.00040 -3.12735 D87 3.12708 0.00009 0.00013 0.00216 0.00230 3.12939 D88 0.00044 -0.00001 -0.00059 0.00035 -0.00024 0.00019 D89 -2.95364 -0.00006 -0.00062 -0.00133 -0.00194 -2.95558 D90 0.19164 -0.00010 -0.00069 -0.00220 -0.00289 0.18875 D91 0.20186 0.00003 0.00270 -0.00396 -0.00127 0.20059 D92 -2.93605 -0.00000 0.00262 -0.00483 -0.00221 -2.93826 D93 -3.14068 -0.00001 -0.00062 0.00099 0.00038 -3.14030 D94 0.00057 -0.00005 0.00037 -0.00226 -0.00190 -0.00133 D95 -0.00055 -0.00010 -0.00143 -0.00019 -0.00162 -0.00217 D96 3.14071 -0.00014 -0.00045 -0.00345 -0.00390 3.13681 D97 3.13852 0.00000 0.00051 -0.00099 -0.00048 3.13804 D98 -0.00273 0.00005 -0.00048 0.00230 0.00182 -0.00091 D99 -0.00196 -0.00004 0.00074 -0.00212 -0.00138 -0.00334 D100 3.13997 0.00000 -0.00025 0.00117 0.00092 3.14089 D101 -3.12923 -0.00004 0.00058 -0.00200 -0.00141 -3.13065 D102 0.02535 -0.00003 0.00229 -0.00458 -0.00229 0.02305 D103 0.00869 -0.00000 0.00065 -0.00112 -0.00047 0.00821 D104 -3.11992 0.00001 0.00235 -0.00370 -0.00135 -3.12127 D105 3.13114 0.00004 -0.00092 0.00250 0.00158 3.13272 D106 -0.00651 0.00003 -0.00173 0.00360 0.00187 -0.00464 D107 -0.00686 0.00000 -0.00100 0.00166 0.00066 -0.00620 D108 3.13867 -0.00001 -0.00181 0.00276 0.00095 3.13963 D109 -0.00452 -0.00000 0.00016 -0.00030 -0.00014 -0.00467 D110 -3.13992 0.00001 0.00070 -0.00084 -0.00014 -3.14006 D111 3.12425 -0.00001 -0.00153 0.00227 0.00074 3.12499 D112 -0.01115 0.00000 -0.00099 0.00173 0.00074 -0.01041 D113 0.00090 0.00000 0.00053 -0.00077 -0.00024 0.00067 D114 -3.13773 -0.00001 -0.00024 0.00004 -0.00019 -3.13792 D115 3.13849 0.00001 0.00134 -0.00186 -0.00052 3.13797 D116 -0.00014 -0.00000 0.00057 -0.00105 -0.00048 -0.00062 D117 -0.00157 0.00001 -0.00064 0.00121 0.00057 -0.00099 D118 -3.14114 0.00003 0.00016 0.00044 0.00061 -3.14053 D119 3.13387 -0.00001 -0.00116 0.00171 0.00056 3.13442 D120 -0.00571 0.00001 -0.00035 0.00094 0.00059 -0.00512 D121 0.00336 -0.00001 0.00029 -0.00068 -0.00038 0.00298 D122 -3.14025 -0.00003 -0.00051 0.00010 -0.00042 -3.14067 D123 -3.14117 0.00001 0.00106 -0.00149 -0.00043 3.14158 D124 -0.00160 -0.00001 0.00025 -0.00072 -0.00046 -0.00206 Item Value Threshold Converged? Maximum Force 0.002111 0.000002 NO RMS Force 0.000417 0.000001 NO Maximum Displacement 0.297230 0.000006 NO RMS Displacement 0.054086 0.000004 NO Predicted change in Energy=-2.117361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772191 -1.638081 2.622144 2 9 0 -3.563799 -0.945179 1.761692 3 9 0 -6.953250 -0.894910 -1.474098 4 8 0 -0.764975 0.280814 -1.211134 5 7 0 -2.156156 1.982565 0.763789 6 7 0 1.561852 -1.064919 0.253147 7 7 0 -1.882485 2.705536 -0.344919 8 7 0 -3.768752 3.453921 0.633370 9 7 0 8.628874 0.928433 -1.730427 10 6 0 -1.492838 -0.209961 -0.108164 11 6 0 -0.869249 -1.576940 0.305003 12 6 0 -1.380461 0.800803 1.061431 13 6 0 -2.967747 -0.412391 -0.470825 14 6 0 -0.806052 -2.541045 -0.881530 15 6 0 0.495010 -1.401880 0.910876 16 6 0 -3.933496 -0.765590 0.472139 17 6 0 -3.412975 -0.227803 -1.781713 18 6 0 2.664116 -0.967433 1.072074 19 6 0 -5.274795 -0.934203 0.167687 20 6 0 -4.748368 -0.387593 -2.140046 21 6 0 -3.287968 2.431083 1.324788 22 6 0 2.422747 -1.243110 2.395401 23 6 0 -5.658808 -0.739180 -1.152791 24 6 0 3.952220 -0.575341 0.487335 25 6 0 -2.878447 3.576092 -0.379802 26 6 0 5.149408 -0.670276 1.214627 27 6 0 3.992909 -0.089808 -0.830087 28 6 0 6.354027 -0.283172 0.649961 29 6 0 5.191621 0.298391 -1.407156 30 6 0 6.379268 0.204447 -0.666429 31 6 0 7.618211 0.603529 -1.253597 32 1 0 -1.525988 -1.995824 1.073370 33 1 0 -0.333035 1.085321 1.184720 34 1 0 -1.751416 0.385424 1.996921 35 1 0 -0.136455 -2.151847 -1.650037 36 1 0 -1.799135 -2.677794 -1.317256 37 1 0 -0.434328 -3.515532 -0.554741 38 1 0 -0.976664 1.231209 -1.286626 39 1 0 -2.680506 0.042275 -2.534113 40 1 0 -5.991183 -1.204410 0.935015 41 1 0 -5.083778 -0.243981 -3.161637 42 1 0 -3.707262 1.995855 2.220830 43 1 0 3.108691 -1.225262 3.231228 44 1 0 -2.953915 4.322182 -1.158920 45 1 0 5.145810 -1.060011 2.227330 46 1 0 3.067644 -0.018804 -1.391183 47 1 0 7.275689 -0.360708 1.217665 48 1 0 5.215596 0.675930 -2.424536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.474517 0.000000 3 F 8.775759 4.686282 0.000000 4 O 4.554015 4.263117 6.304460 0.000000 5 N 5.013759 3.398375 6.024957 2.954938 0.000000 6 N 2.562074 5.344375 8.690181 3.060922 4.834408 7 N 5.892179 4.537879 6.320673 2.806855 1.351598 8 N 7.106607 4.546118 5.787467 4.742729 2.186861 9 N 9.341271 12.820554 15.690535 9.430455 11.119766 10 C 3.824195 2.885443 5.670188 1.409676 2.451012 11 C 2.840283 3.127565 6.375377 2.400165 3.812701 12 C 3.608031 2.881976 6.352978 2.411174 1.444595 13 C 5.005588 2.371344 4.138069 2.425035 2.814030 14 C 3.947395 4.139877 6.391318 2.841340 4.999290 15 C 1.749589 4.172097 7.837200 2.986962 4.301718 16 C 5.246642 1.353468 3.594923 3.737364 3.285780 17 C 6.236863 3.618438 3.615689 2.756112 3.597902 18 C 2.536112 6.266019 9.948969 4.304628 5.659731 19 C 6.563981 2.338478 2.348236 4.869896 4.311471 20 C 7.397213 4.115540 2.358466 4.144522 4.557353 21 C 5.892887 3.415569 5.685972 4.173733 1.340480 22 C 1.712235 6.027361 10.149068 5.048862 5.833823 23 C 7.511053 3.595234 1.342784 4.999339 4.832157 24 C 3.974847 7.632254 11.085063 5.086230 6.628089 25 C 7.037502 5.049515 6.147468 4.002091 2.090176 26 C 4.698699 8.734691 12.399759 6.462880 7.785376 27 C 4.968709 8.034477 10.994605 4.787486 6.681779 28 C 6.073070 10.001873 13.489606 7.379834 8.807368 29 C 6.286218 9.393904 12.203538 5.959847 7.844697 30 C 6.756399 10.299611 13.402125 7.165385 8.835196 31 C 8.180109 11.684512 14.649964 8.389504 10.075210 32 H 2.794335 2.393808 6.095636 3.313786 4.039868 33 H 3.271792 3.859231 7.403910 2.563966 2.075091 34 H 3.294551 2.260657 6.383283 3.357919 2.057981 35 H 4.397855 4.984238 6.933941 2.550590 5.196066 36 H 4.817841 3.949166 5.456022 3.135938 5.116361 37 H 3.882411 4.665422 7.085847 3.866836 5.910354 38 H 5.154590 4.552161 6.346268 0.976607 2.481922 39 H 6.428973 4.495465 4.500921 2.340178 3.862100 40 H 6.984103 2.577360 2.612507 5.841668 4.989344 41 H 8.347935 5.200114 2.601235 4.767801 5.379353 42 H 5.782045 2.980112 5.704862 4.834955 2.128163 43 H 2.449619 6.838136 11.112690 6.083431 6.640559 44 H 7.981544 6.053678 6.581190 4.596394 3.131619 45 H 4.429287 8.722803 12.653659 6.968373 8.044745 46 H 4.898770 7.401001 10.059461 3.848527 5.994786 47 H 6.774934 10.868858 14.491158 8.423948 9.729164 48 H 7.111081 9.860541 12.306571 6.115202 8.137287 6 7 8 9 10 6 N 0.000000 7 N 5.141739 0.000000 8 N 6.998559 2.252805 0.000000 9 N 7.605972 10.750182 12.871160 0.000000 10 C 3.192590 2.950932 4.376493 10.313910 0.000000 11 C 2.484977 4.448443 5.815884 10.031661 1.558269 12 C 3.576513 2.420301 3.595303 10.392187 1.549911 13 C 4.633271 3.303803 4.099905 11.741637 1.532272 14 C 3.012210 5.382683 6.856539 10.088396 2.550240 15 C 1.297806 4.909212 6.468035 8.863779 2.531927 16 C 5.507850 4.113751 4.225802 12.866008 2.569492 17 C 5.439699 3.607112 4.417499 12.097341 2.547157 18 C 1.376637 6.014163 7.818096 6.857599 4.387140 19 C 6.838431 5.001823 4.662688 14.155715 3.860546 20 C 6.782701 4.582927 4.838255 13.448061 3.841689 21 C 6.073813 2.199688 1.324918 12.393685 3.500136 22 C 2.315630 6.452611 7.968784 7.762350 4.760992 23 C 7.363471 5.174876 4.934043 14.396266 4.327427 24 C 2.451201 6.745412 8.710321 5.389888 5.489698 25 C 6.454136 1.323263 1.354285 11.884979 4.040780 26 C 3.735069 7.954609 9.842786 4.830724 6.788306 27 C 2.834480 6.524538 8.656969 4.831108 5.534350 28 C 4.871707 8.818293 10.790588 3.508442 7.883743 29 C 4.217872 7.547561 9.716450 3.509440 6.828455 30 C 5.066005 8.638020 10.734564 2.591713 7.902750 31 C 6.460146 9.772787 11.889000 1.163773 9.218732 32 H 3.327779 4.923558 5.909595 10.933151 2.141595 33 H 3.013628 2.713981 4.209324 9.425418 2.166668 34 H 4.015220 3.299138 3.917217 11.042572 2.202891 35 H 2.772683 5.324108 7.059190 9.291156 2.826317 36 H 4.045216 5.471072 6.729209 11.041692 2.765126 37 H 3.262350 6.390843 7.816858 10.162318 3.499525 38 H 3.753288 1.970016 4.052480 9.620551 1.931885 39 H 5.195412 3.538695 4.780852 11.372479 2.712822 40 H 7.585034 5.814405 5.170129 15.013316 4.723585 41 H 7.516588 5.184769 5.459473 13.836898 4.713778 42 H 6.403412 3.227464 2.156332 12.997388 3.897885 43 H 3.359670 7.290531 8.714519 7.728443 5.775504 44 H 7.169864 2.103355 2.151777 12.083259 4.876387 45 H 4.091720 8.378111 10.118582 5.634668 7.088637 46 H 2.462841 5.746344 7.930633 5.651516 4.741379 47 H 5.837306 9.783439 11.699251 3.490593 8.869477 48 H 4.852874 7.669867 9.888708 3.492279 7.152166 11 12 13 14 15 11 C 0.000000 12 C 2.546994 0.000000 13 C 2.522257 2.517762 0.000000 14 C 1.530148 3.908067 3.061499 0.000000 15 C 1.502974 2.896872 3.857314 2.490618 0.000000 16 C 3.174246 3.052678 1.395207 3.842600 4.495445 17 C 3.555994 3.643159 1.396684 3.599648 4.888848 18 C 3.666683 4.414224 5.865705 4.281926 2.218051 19 C 4.454302 4.356015 2.449991 4.863380 5.836241 20 C 4.737128 4.796305 2.440804 4.665092 6.150603 21 C 4.791076 2.523045 3.378181 5.979114 5.401282 22 C 3.913878 4.519009 6.161394 4.779964 2.438277 23 C 5.076109 5.057527 2.795296 5.183584 6.524368 24 C 4.927779 5.537223 6.987888 5.327189 3.579784 25 C 5.573112 3.467470 3.990521 6.478111 6.150306 26 C 6.154160 6.695276 8.294303 6.584918 4.721327 27 C 5.209661 5.765772 6.977382 5.388992 4.121623 28 C 7.346329 7.820908 9.389799 7.662257 5.970566 29 C 6.571339 7.038366 8.243617 6.656633 5.506573 30 C 7.527152 7.972109 9.369389 7.694986 6.300212 31 C 8.900599 9.293781 10.663365 8.999722 7.710163 32 H 1.094147 2.800436 2.640165 2.153418 2.112726 33 H 2.854656 1.092361 3.453358 4.200436 2.635681 34 H 2.737093 1.088710 2.864566 4.212293 3.069264 35 H 2.165568 4.197350 3.525970 1.091072 2.742166 36 H 2.169860 4.234864 2.685917 1.093056 3.443200 37 H 2.164822 4.705096 4.006837 1.092975 2.734818 38 H 3.229632 2.421088 2.707649 3.797777 3.732022 39 H 3.736722 3.897873 2.132225 3.594183 4.902798 40 H 5.173964 5.029475 3.427075 5.654380 6.489243 41 H 5.617529 5.713180 3.427304 5.364171 7.003497 42 H 4.948694 2.861182 3.686670 6.214911 5.560546 43 H 4.950806 5.381955 7.161638 5.828488 3.499508 44 H 6.425616 4.450374 4.784333 7.196815 6.996000 45 H 6.335889 6.885794 8.574921 6.876273 4.845603 46 H 4.561135 5.145163 6.117836 4.650480 3.718980 47 H 8.285662 8.735127 10.381795 8.629892 6.867006 48 H 7.039257 7.461603 8.483427 6.999288 6.142166 16 17 18 19 20 16 C 0.000000 17 C 2.374869 0.000000 18 C 6.627907 6.754420 0.000000 19 C 1.385714 2.786670 7.990327 0.000000 20 C 2.762320 1.391837 8.099312 2.429309 0.000000 21 C 3.370821 4.090923 6.858650 4.075722 4.699232 22 C 6.657987 7.248088 1.373117 8.019370 8.528018 23 C 2.370189 2.387638 8.618190 1.388943 1.388232 24 C 7.888026 7.714627 1.467947 9.239522 9.090579 25 C 4.548532 4.089095 7.312426 5.136633 4.722909 26 C 9.113699 9.082303 2.507050 10.479969 10.454650 27 C 8.061041 7.468049 2.480753 9.359428 8.843902 28 C 10.300363 10.065309 3.776485 11.657012 11.448067 29 C 9.377184 8.628804 3.759943 10.655763 9.990550 30 C 10.420673 9.865025 4.265917 11.739227 11.240389 31 C 11.759873 11.075067 5.693833 13.061941 12.437862 32 H 2.769666 3.852027 4.314460 4.000107 4.826612 33 H 4.110592 4.473260 3.634474 5.434504 5.720028 34 H 2.900218 4.173116 4.709829 4.183505 5.166602 35 H 4.565398 3.801956 4.081167 5.584740 4.962101 36 H 3.378455 2.970295 5.343673 4.162376 3.823609 37 H 4.567367 4.602930 4.328937 5.533108 5.559509 38 H 3.977854 2.882610 4.863411 5.027720 4.192207 39 H 3.355619 1.084232 6.526031 3.870861 2.148518 40 H 2.154273 3.870598 8.659627 1.083982 3.415814 41 H 3.847018 2.167034 8.858756 3.405480 1.084791 42 H 3.276382 4.588203 7.120054 3.906123 5.077595 43 H 7.577353 8.285930 2.219474 8.930445 9.554353 44 H 5.431883 4.615298 8.032411 5.897114 5.134652 45 H 9.252091 9.487771 2.738976 10.622946 10.836092 46 H 7.283242 6.495738 2.670275 8.536060 7.860461 47 H 11.241245 11.102319 4.653592 12.607379 12.484106 48 H 9.704360 8.699552 4.630008 10.925221 10.024600 21 22 23 24 25 21 C 0.000000 22 C 6.874458 0.000000 23 C 4.670101 8.840540 0.000000 24 C 7.884176 2.534940 9.751345 0.000000 25 C 2.093892 7.683041 5.191291 8.040170 0.000000 26 C 8.989987 3.026061 11.064671 1.404003 9.220645 27 C 8.000597 3.768194 9.678919 1.404635 7.801097 28 C 10.039454 4.407154 12.155907 2.424971 10.059468 29 C 9.160531 4.949983 10.902893 2.426647 8.770677 30 C 10.118216 5.208098 12.084795 2.798178 9.856745 31 C 11.354857 6.611968 13.345122 4.226118 10.944381 32 H 4.771298 4.231649 4.859542 5.689638 5.914990 33 H 3.249973 3.805479 6.095624 4.648392 3.889832 34 H 2.645274 4.498283 5.143261 5.977741 4.135139 35 H 6.307524 4.872462 5.721824 4.875551 6.476211 36 H 5.941182 5.802278 4.322309 6.383960 6.415203 37 H 6.858434 4.693625 5.946511 5.382607 7.503030 38 H 3.687995 5.588879 5.081616 5.541160 3.152394 39 H 4.578922 7.210792 3.374760 7.314619 4.143440 40 H 4.547098 8.539815 2.164682 9.973335 5.854151 41 H 5.523487 9.392915 2.147404 9.750593 5.214888 42 H 1.080797 6.935300 4.761330 8.263396 3.153946 43 H 7.610560 1.081408 9.814527 2.943278 8.481648 44 H 3.139531 8.515525 5.738804 8.624998 1.081374 45 H 9.172291 2.734382 11.325543 2.164981 9.627008 46 H 7.332956 4.031505 8.759380 2.149660 7.021550 47 H 10.926867 5.071168 13.155361 3.409530 11.007124 48 H 9.457727 5.891903 11.039590 3.411861 8.837726 26 27 28 29 30 26 C 0.000000 27 C 2.419770 0.000000 28 C 1.385570 2.793351 0.000000 29 C 2.795325 1.385863 2.433338 0.000000 30 C 2.411652 2.409996 1.404027 1.402857 0.000000 31 C 3.716141 3.715225 2.451109 2.450516 1.427941 32 H 6.807198 6.141195 8.075091 7.519489 8.388157 33 H 5.756751 4.914689 6.846571 6.152959 7.018383 34 H 7.024803 6.419898 8.243757 7.733116 8.557699 35 H 6.192067 4.687853 7.135005 5.869502 6.998161 36 H 7.663081 6.362608 8.722282 7.598449 8.695813 37 H 6.511855 5.604626 7.614540 6.850104 7.763750 38 H 6.884814 5.162380 7.731930 6.239584 7.453094 39 H 8.710243 6.888804 9.584729 7.956508 9.251705 40 H 11.156892 10.200001 12.382816 11.523857 12.552990 41 H 11.137841 9.372627 12.056251 10.438209 11.740041 42 H 9.303833 8.541120 10.435091 9.758780 10.643472 43 H 2.922193 4.308755 4.252373 5.307986 5.285118 44 H 9.809291 8.236028 10.541305 9.088579 10.213060 45 H 1.085115 3.408559 2.133391 3.880314 3.390297 46 H 3.398294 1.084429 3.877689 2.147591 3.397347 47 H 2.148701 3.878572 1.085247 3.415762 2.161661 48 H 3.880742 2.150253 3.415909 1.085437 2.160410 31 32 33 34 35 31 C 0.000000 32 H 9.787125 0.000000 33 H 8.330656 3.305903 0.000000 34 H 9.919847 2.564002 1.778013 0.000000 35 H 8.239182 3.061387 4.307406 4.727171 0.000000 36 H 9.972841 2.500957 4.750828 4.513241 1.775350 37 H 9.071850 2.480319 4.919739 4.843879 1.774271 38 H 8.617828 4.035478 2.557947 3.478113 3.504723 39 H 10.393186 4.301243 4.519766 4.638019 3.473897 40 H 13.902312 4.536897 6.108998 4.650896 6.469774 41 H 12.872429 5.801905 6.574757 6.173452 5.513700 42 H 11.927974 4.691281 3.645272 2.543414 6.703559 43 H 6.617696 5.170142 4.623036 5.266732 5.934330 44 H 11.207462 6.851226 4.779010 5.186849 7.077593 45 H 4.582247 6.835222 5.975552 7.050823 6.642921 46 H 4.594986 5.575310 4.406697 5.904742 3.857865 47 H 2.674736 8.953433 7.744983 9.091347 8.146887 48 H 2.673743 8.051247 6.631865 8.256690 6.102509 36 37 38 39 40 36 H 0.000000 37 H 1.773678 0.000000 38 H 3.994709 4.833356 0.000000 39 H 3.107464 4.649863 2.423400 0.000000 40 H 4.981651 6.199943 6.001111 4.954761 0.000000 41 H 4.484871 6.254306 4.749762 2.500289 4.304459 42 H 6.164576 6.985075 4.510332 5.242154 4.136582 43 H 6.847285 5.668499 6.567753 8.268047 9.385134 44 H 7.096354 8.254884 3.671504 4.503721 6.644756 45 H 7.963264 6.701302 7.421742 9.227004 11.212651 46 H 5.546280 5.019019 4.234370 5.860994 9.427576 47 H 9.702945 8.516966 8.769663 10.647256 13.296677 48 H 7.853661 7.279157 6.320384 7.922244 11.849648 41 42 43 44 45 41 H 0.000000 42 H 5.990210 0.000000 43 H 10.437825 7.606163 0.000000 44 H 5.421903 4.171576 9.316798 0.000000 45 H 11.591003 9.365642 2.277053 10.297584 0.000000 46 H 8.344512 7.937559 4.777437 7.426794 4.300758 47 H 13.112907 11.277630 4.708053 11.498800 2.458624 48 H 10.366613 10.145887 6.327815 9.035366 4.965704 46 47 48 46 H 0.000000 47 H 4.962926 0.000000 48 H 2.482776 4.310943 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2884054 0.0626109 0.0600487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1194420369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0650415942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.004104 0.009142 0.004949 Rot= 1.000000 -0.000237 -0.000105 0.000628 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1350 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 3453 2654. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26248122 A.U. after 10 cycles NFock= 10 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 -0.000328220 -0.000005896 0.000044423 2 9 -0.000292189 -0.000618133 0.000237675 3 9 0.000066593 -0.000055412 0.000061696 4 8 -0.000154345 0.000173604 0.000076460 5 7 0.000629955 0.001106260 -0.000718006 6 7 0.000337752 0.000244574 0.000195348 7 7 0.001147765 -0.001269008 -0.000522552 8 7 -0.000860704 0.000247995 0.000528789 9 7 -0.000479709 -0.000110923 0.000147448 10 6 -0.000202846 -0.000164633 0.000389193 11 6 -0.000039802 0.000568043 -0.000700470 12 6 0.000438348 0.000324699 0.000000042 13 6 0.000052502 0.000193875 -0.000726122 14 6 0.000109797 0.000264790 0.000097643 15 6 0.000485469 0.000038782 0.000076966 16 6 0.000001876 -0.000134474 -0.000367725 17 6 0.000413081 -0.000374083 0.000524239 18 6 -0.000281926 -0.000030159 -0.000649498 19 6 -0.000163103 -0.000000869 -0.000252598 20 6 -0.000207422 -0.000120483 0.000242551 21 6 -0.000003225 0.001391744 -0.001288767 22 6 -0.000101644 -0.000050086 0.000138352 23 6 0.000031170 0.000139019 -0.000034046 24 6 -0.000026481 0.000121204 -0.000378336 25 6 -0.000196016 -0.001522164 0.002074215 26 6 -0.000311653 0.000186527 -0.000487244 27 6 -0.000314542 -0.000400066 0.000877367 28 6 -0.000286650 0.000175019 -0.000575540 29 6 0.000392990 -0.000125212 0.000596325 30 6 -0.000034045 -0.000029469 0.000142222 31 6 0.000989794 0.000199163 -0.000276980 32 1 -0.000575016 -0.000076905 0.000362541 33 1 0.000137898 -0.000078541 -0.000099444 34 1 0.000285653 0.000156650 -0.000118397 35 1 0.000047445 0.000124655 0.000070979 36 1 -0.000095721 0.000040836 0.000011148 37 1 0.000108836 -0.000061514 -0.000021504 38 1 -0.000470551 -0.000513749 0.000238929 39 1 0.000248871 0.000100968 0.000067052 40 1 0.000033331 0.000040255 -0.000093314 41 1 0.000005941 0.000001559 0.000150676 42 1 -0.000211627 0.000068162 -0.000171508 43 1 -0.000162893 0.000052191 -0.000093953 44 1 -0.000050961 -0.000078030 0.000204214 45 1 -0.000029707 -0.000085982 0.000062147 46 1 -0.000316091 -0.000102907 0.000055007 47 1 0.000085942 0.000077122 -0.000205249 48 1 0.000146077 -0.000028997 0.000107608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002074215 RMS 0.000432569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001719684 RMS 0.000415416 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= -7.24D-05 DEPred=-2.12D-04 R= 3.42D-01 Trust test= 3.42D-01 RLast= 1.80D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00247 0.00265 0.00374 0.00664 0.00741 Eigenvalues --- 0.01104 0.01190 0.01261 0.01435 0.01681 Eigenvalues --- 0.01694 0.01700 0.01739 0.01779 0.01796 Eigenvalues --- 0.01983 0.02051 0.02062 0.02123 0.02131 Eigenvalues --- 0.02160 0.02166 0.02170 0.02174 0.02187 Eigenvalues --- 0.02197 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02247 0.02259 0.02296 0.02359 0.02425 Eigenvalues --- 0.02500 0.02558 0.02564 0.03902 0.04685 Eigenvalues --- 0.04809 0.05407 0.05420 0.05639 0.05681 Eigenvalues --- 0.05857 0.06363 0.07012 0.09055 0.12506 Eigenvalues --- 0.13682 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16169 0.16778 Eigenvalues --- 0.16875 0.18132 0.20002 0.21499 0.22003 Eigenvalues --- 0.22264 0.22552 0.23337 0.23630 0.23858 Eigenvalues --- 0.23930 0.24446 0.24638 0.24703 0.24818 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26538 0.26922 0.28055 0.29229 0.29330 Eigenvalues --- 0.29445 0.30940 0.32352 0.32864 0.34359 Eigenvalues --- 0.34437 0.34457 0.34495 0.34719 0.35110 Eigenvalues --- 0.35260 0.35337 0.35346 0.35399 0.35457 Eigenvalues --- 0.35497 0.35561 0.35878 0.35882 0.35931 Eigenvalues --- 0.36104 0.39072 0.40976 0.41513 0.42187 Eigenvalues --- 0.42474 0.42925 0.43845 0.45246 0.45641 Eigenvalues --- 0.46547 0.46877 0.47250 0.47356 0.47435 Eigenvalues --- 0.47647 0.47869 0.48192 0.49589 0.51789 Eigenvalues --- 0.52255 0.52661 0.55418 0.56020 0.59602 Eigenvalues --- 0.61269 0.64942 1.25719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.84088084D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34012 0.36096 0.29893 Iteration 1 RMS(Cart)= 0.02854525 RMS(Int)= 0.00013374 Iteration 2 RMS(Cart)= 0.00028558 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30624 -0.00018 0.00222 -0.00285 -0.00063 3.30561 R2 3.23566 0.00007 0.00232 -0.00250 -0.00018 3.23548 R3 2.55768 0.00023 0.00244 -0.00259 -0.00015 2.55753 R4 2.53749 -0.00007 -0.00288 0.00322 0.00034 2.53784 R5 2.66390 -0.00069 -0.00339 0.00305 -0.00033 2.66357 R6 1.84552 -0.00042 -0.00033 0.00014 -0.00019 1.84533 R7 2.55415 -0.00146 -0.00098 -0.00034 -0.00133 2.55282 R8 2.72989 -0.00030 -0.00161 0.00175 0.00015 2.73003 R9 2.53314 0.00058 0.00210 -0.00169 0.00041 2.53355 R10 2.45250 -0.00028 -0.00247 0.00257 0.00010 2.45259 R11 2.60147 -0.00083 -0.00156 0.00080 -0.00076 2.60070 R12 2.50060 0.00034 0.00056 -0.00024 0.00032 2.50093 R13 2.50373 -0.00143 -0.00334 0.00244 -0.00090 2.50283 R14 2.55923 -0.00044 -0.00135 0.00087 -0.00047 2.55876 R15 2.19921 -0.00051 -0.00075 0.00063 -0.00012 2.19910 R16 2.94470 -0.00123 -0.00063 -0.00162 -0.00225 2.94246 R17 2.92891 0.00022 -0.00016 0.00025 0.00009 2.92900 R18 2.89557 -0.00003 -0.00061 0.00075 0.00014 2.89572 R19 2.89156 -0.00035 -0.00044 -0.00011 -0.00054 2.89102 R20 2.84021 -0.00028 -0.00081 0.00031 -0.00050 2.83971 R21 2.06764 0.00063 0.00155 -0.00104 0.00050 2.06814 R22 2.06426 0.00010 0.00034 -0.00022 0.00013 2.06439 R23 2.05736 -0.00026 0.00013 -0.00027 -0.00013 2.05723 R24 2.63656 0.00044 -0.00079 0.00142 0.00062 2.63718 R25 2.63935 -0.00079 -0.00082 0.00011 -0.00072 2.63863 R26 2.06183 0.00002 -0.00030 0.00046 0.00016 2.06198 R27 2.06558 0.00008 0.00024 -0.00019 0.00005 2.06562 R28 2.06542 0.00009 0.00016 -0.00004 0.00012 2.06554 R29 2.61862 0.00014 -0.00034 0.00058 0.00024 2.61886 R30 2.63019 0.00007 -0.00047 0.00061 0.00013 2.63032 R31 2.04890 0.00015 0.00032 -0.00022 0.00010 2.04900 R32 2.59482 0.00028 -0.00010 0.00046 0.00035 2.59517 R33 2.77402 -0.00023 -0.00014 -0.00024 -0.00038 2.77364 R34 2.62472 -0.00038 0.00022 -0.00071 -0.00049 2.62423 R35 2.04843 -0.00010 -0.00018 0.00005 -0.00013 2.04830 R36 2.62338 -0.00038 0.00001 -0.00048 -0.00047 2.62291 R37 2.04996 -0.00014 -0.00015 -0.00006 -0.00021 2.04975 R38 2.04241 -0.00009 0.00013 -0.00032 -0.00018 2.04223 R39 2.04357 -0.00017 -0.00031 0.00007 -0.00024 2.04333 R40 2.65318 -0.00034 -0.00147 0.00126 -0.00021 2.65297 R41 2.65438 -0.00106 -0.00134 0.00016 -0.00118 2.65320 R42 2.04350 -0.00019 -0.00025 -0.00006 -0.00031 2.04319 R43 2.61835 0.00028 0.00010 0.00023 0.00034 2.61868 R44 2.05057 0.00009 0.00068 -0.00064 0.00004 2.05061 R45 2.61890 0.00048 0.00031 0.00022 0.00053 2.61944 R46 2.04927 0.00023 0.00056 -0.00026 0.00030 2.04958 R47 2.65323 -0.00070 -0.00120 0.00049 -0.00071 2.65252 R48 2.05082 -0.00004 0.00015 -0.00024 -0.00009 2.05073 R49 2.65101 -0.00036 -0.00089 0.00057 -0.00032 2.65070 R50 2.05118 -0.00011 0.00010 -0.00030 -0.00020 2.05098 R51 2.69842 0.00052 0.00141 -0.00090 0.00051 2.69893 A1 1.56285 -0.00040 -0.00170 0.00118 -0.00052 1.56233 A2 1.86227 -0.00094 0.00024 -0.00294 -0.00270 1.85957 A3 2.09193 -0.00088 -0.00144 0.00019 -0.00124 2.09069 A4 1.91270 0.00040 -0.00069 0.00118 0.00049 1.91319 A5 2.26642 0.00047 0.00188 -0.00155 0.00033 2.26675 A6 1.95530 -0.00006 0.00150 -0.00206 -0.00057 1.95473 A7 1.79377 -0.00143 -0.00173 -0.00121 -0.00294 1.79083 A8 1.79415 -0.00142 -0.00150 -0.00228 -0.00377 1.79038 A9 1.88204 0.00064 -0.00025 -0.00133 -0.00157 1.88047 A10 1.90282 -0.00074 -0.00158 -0.00102 -0.00261 1.90021 A11 1.93672 -0.00062 -0.00100 -0.00063 -0.00163 1.93509 A12 1.92089 -0.00035 0.00090 -0.00073 0.00016 1.92105 A13 1.90928 -0.00061 -0.00306 0.00425 0.00119 1.91047 A14 1.91193 0.00165 0.00491 -0.00057 0.00433 1.91626 A15 1.94298 0.00003 -0.00231 0.00194 -0.00037 1.94262 A16 1.94760 -0.00023 -0.00161 -0.00014 -0.00174 1.94587 A17 1.85651 -0.00005 -0.00017 0.00065 0.00048 1.85699 A18 1.92676 0.00001 -0.00071 -0.00005 -0.00074 1.92602 A19 1.90511 0.00011 0.00331 -0.00171 0.00159 1.90671 A20 1.88214 0.00014 0.00176 -0.00082 0.00095 1.88308 A21 1.91673 -0.00014 0.00112 -0.00145 -0.00033 1.91641 A22 1.90187 -0.00011 -0.00020 -0.00078 -0.00098 1.90089 A23 1.88199 0.00027 0.00206 -0.00057 0.00149 1.88348 A24 1.90133 -0.00024 -0.00401 0.00258 -0.00143 1.89991 A25 1.95509 0.00027 0.00050 0.00094 0.00144 1.95652 A26 1.90615 -0.00006 0.00057 -0.00081 -0.00023 1.90592 A27 2.14095 0.00165 0.00284 -0.00066 0.00220 2.14314 A28 2.10775 -0.00150 -0.00271 0.00083 -0.00187 2.10588 A29 2.03437 -0.00015 -0.00005 -0.00023 -0.00027 2.03410 A30 1.92493 -0.00023 -0.00426 0.00395 -0.00031 1.92462 A31 1.92881 -0.00006 0.00007 -0.00015 -0.00007 1.92874 A32 1.92193 0.00010 0.00111 -0.00081 0.00029 1.92223 A33 1.89803 0.00012 0.00125 -0.00122 0.00003 1.89806 A34 1.89644 0.00003 0.00071 -0.00091 -0.00019 1.89624 A35 1.89298 0.00004 0.00122 -0.00096 0.00026 1.89324 A36 1.98288 0.00041 0.00031 0.00051 0.00083 1.98371 A37 2.12042 -0.00003 0.00117 -0.00155 -0.00036 2.12006 A38 2.17987 -0.00037 -0.00156 0.00107 -0.00047 2.17940 A39 2.08112 0.00068 0.00041 0.00074 0.00115 2.08228 A40 2.04607 -0.00051 -0.00036 -0.00057 -0.00092 2.04515 A41 2.15594 -0.00016 -0.00002 -0.00019 -0.00021 2.15573 A42 2.13213 0.00018 -0.00015 0.00046 0.00031 2.13243 A43 2.05883 -0.00032 -0.00370 0.00363 -0.00006 2.05876 A44 2.09221 0.00014 0.00385 -0.00409 -0.00024 2.09197 A45 2.00241 -0.00002 -0.00072 0.00077 0.00004 2.00246 A46 2.07665 -0.00056 -0.00234 0.00135 -0.00100 2.07565 A47 2.20404 0.00058 0.00305 -0.00212 0.00093 2.20497 A48 2.04813 0.00013 0.00087 -0.00068 0.00019 2.04832 A49 2.11123 -0.00002 0.00058 -0.00067 -0.00009 2.11114 A50 2.12382 -0.00011 -0.00145 0.00135 -0.00010 2.12372 A51 2.06601 0.00011 0.00111 -0.00107 0.00004 2.06605 A52 2.12223 -0.00002 0.00100 -0.00112 -0.00012 2.12211 A53 2.09495 -0.00009 -0.00211 0.00219 0.00008 2.09503 A54 1.92442 0.00072 0.00152 0.00046 0.00198 1.92640 A55 2.14098 -0.00015 -0.00041 0.00027 -0.00014 2.14084 A56 2.21774 -0.00058 -0.00108 -0.00078 -0.00185 2.21588 A57 1.92132 0.00008 0.00062 -0.00041 0.00022 1.92153 A58 2.10937 -0.00009 0.00101 -0.00151 -0.00050 2.10887 A59 2.25243 0.00001 -0.00165 0.00194 0.00029 2.25272 A60 2.06887 -0.00001 0.00057 -0.00065 -0.00007 2.06879 A61 2.08451 0.00013 0.00119 -0.00106 0.00013 2.08465 A62 2.12980 -0.00011 -0.00176 0.00170 -0.00006 2.12974 A63 2.12213 0.00068 0.00225 -0.00093 0.00132 2.12345 A64 2.08444 -0.00050 -0.00232 0.00145 -0.00087 2.08357 A65 2.07661 -0.00018 0.00006 -0.00051 -0.00045 2.07616 A66 1.99954 0.00172 0.00239 0.00179 0.00418 2.00372 A67 2.12401 -0.00076 -0.00064 -0.00116 -0.00180 2.12221 A68 2.15961 -0.00096 -0.00175 -0.00062 -0.00237 2.15724 A69 2.10754 0.00014 0.00013 0.00016 0.00030 2.10784 A70 2.10007 -0.00011 -0.00117 0.00104 -0.00012 2.09994 A71 2.07552 -0.00003 0.00102 -0.00120 -0.00018 2.07534 A72 2.10880 -0.00004 -0.00130 0.00136 0.00006 2.10886 A73 2.07511 -0.00023 -0.00263 0.00219 -0.00044 2.07466 A74 2.09927 0.00027 0.00393 -0.00354 0.00039 2.09966 A75 2.08835 0.00021 0.00121 -0.00087 0.00034 2.08869 A76 2.10042 0.00013 0.00180 -0.00148 0.00032 2.10074 A77 2.09440 -0.00034 -0.00301 0.00235 -0.00066 2.09374 A78 2.08707 0.00039 0.00245 -0.00183 0.00062 2.08770 A79 2.10229 -0.00004 0.00048 -0.00050 -0.00001 2.10228 A80 2.09382 -0.00035 -0.00294 0.00233 -0.00061 2.09321 A81 2.09797 -0.00054 -0.00257 0.00170 -0.00087 2.09710 A82 2.09231 0.00019 0.00058 -0.00020 0.00039 2.09270 A83 2.09290 0.00035 0.00199 -0.00150 0.00048 2.09338 A84 3.13990 0.00016 0.00122 0.00199 0.00321 3.14311 A85 3.14144 -0.00002 -0.00044 0.00009 -0.00035 3.14109 D1 0.00546 -0.00001 -0.00086 0.00122 0.00036 0.00582 D2 -3.13090 0.00007 0.00656 -0.00469 0.00186 -3.12904 D3 -0.00389 -0.00002 0.00060 -0.00226 -0.00166 -0.00555 D4 3.12649 -0.00003 -0.00061 -0.00043 -0.00104 3.12545 D5 -2.84855 -0.00028 0.00295 -0.00401 -0.00106 -2.84962 D6 -0.76334 -0.00075 0.00300 -0.00624 -0.00324 -0.76658 D7 1.34390 0.00044 0.00743 -0.00801 -0.00058 1.34333 D8 3.00302 0.00008 -0.00064 0.00156 0.00092 3.00393 D9 0.01213 0.00011 0.00065 0.00284 0.00349 0.01562 D10 -1.02386 0.00039 0.00035 0.00717 0.00752 -1.01634 D11 1.05752 -0.00006 -0.00399 0.00898 0.00499 1.06251 D12 3.12456 -0.00003 -0.00225 0.00726 0.00502 3.12957 D13 1.93241 0.00031 -0.00159 0.00592 0.00432 1.93673 D14 -2.26939 -0.00013 -0.00593 0.00773 0.00180 -2.26759 D15 -0.20236 -0.00011 -0.00419 0.00601 0.00182 -0.20054 D16 -0.01968 -0.00011 -0.00041 -0.00303 -0.00344 -0.02312 D17 3.13213 -0.00018 -0.00455 0.00199 -0.00256 3.12957 D18 -2.99083 0.00007 0.00148 -0.00183 -0.00035 -2.99118 D19 0.16097 0.00000 -0.00267 0.00320 0.00053 0.16151 D20 -0.00536 0.00005 0.00085 0.00021 0.00107 -0.00430 D21 3.13079 -0.00004 -0.00683 0.00635 -0.00049 3.13030 D22 0.00230 -0.00007 -0.00038 -0.00206 -0.00244 -0.00014 D23 -3.12635 -0.00004 0.00065 -0.00144 -0.00078 -3.12713 D24 -0.00094 -0.00009 -0.00078 -0.00180 -0.00258 -0.00352 D25 3.13324 -0.00006 -0.00127 0.00000 -0.00126 3.13197 D26 0.01768 0.00003 -0.00009 0.00175 0.00166 0.01934 D27 -3.13469 0.00010 0.00429 -0.00355 0.00075 -3.13394 D28 -0.01038 0.00004 0.00055 0.00009 0.00065 -0.00973 D29 3.13880 -0.00000 0.00105 -0.00175 -0.00070 3.13810 D30 -0.94412 0.00015 0.00946 0.00955 0.01901 -0.92511 D31 1.21721 0.00001 0.00569 0.01082 0.01651 1.23372 D32 -3.01762 0.00003 0.00685 0.01015 0.01700 -3.00062 D33 -3.01784 0.00086 0.01101 0.01199 0.02300 -2.99484 D34 -0.85650 0.00072 0.00724 0.01326 0.02049 -0.83601 D35 1.19185 0.00074 0.00839 0.01259 0.02099 1.21283 D36 1.16387 -0.00057 0.00632 0.01047 0.01679 1.18066 D37 -2.95798 -0.00071 0.00255 0.01174 0.01429 -2.94369 D38 -0.90963 -0.00069 0.00371 0.01108 0.01479 -0.89485 D39 1.25137 -0.00053 -0.01441 -0.00366 -0.01807 1.23330 D40 -0.83034 -0.00016 -0.01241 -0.00341 -0.01581 -0.84616 D41 -2.94107 -0.00011 -0.01073 -0.00475 -0.01548 -2.95655 D42 -2.97089 -0.00040 -0.01513 -0.00631 -0.02143 -2.99232 D43 1.23059 -0.00003 -0.01313 -0.00606 -0.01918 1.21141 D44 -0.88013 0.00003 -0.01145 -0.00740 -0.01885 -0.89898 D45 -0.87100 -0.00033 -0.01524 -0.00188 -0.01712 -0.88812 D46 -2.95271 0.00003 -0.01324 -0.00163 -0.01487 -2.96758 D47 1.21975 0.00009 -0.01156 -0.00297 -0.01453 1.20522 D48 -3.03021 -0.00040 -0.02445 -0.00165 -0.02610 -3.05631 D49 0.09436 -0.00015 -0.01614 -0.00562 -0.02176 0.07260 D50 1.17859 -0.00043 -0.02162 -0.00231 -0.02392 1.15467 D51 -1.98003 -0.00018 -0.01330 -0.00628 -0.01958 -1.99961 D52 -0.92835 -0.00064 -0.02386 -0.00370 -0.02756 -0.95592 D53 2.19621 -0.00039 -0.01554 -0.00767 -0.02322 2.17299 D54 1.12061 -0.00012 0.00008 -0.00469 -0.00462 1.11599 D55 -0.97866 -0.00008 0.00123 -0.00563 -0.00440 -0.98306 D56 -3.06971 -0.00015 -0.00104 -0.00383 -0.00487 -3.07458 D57 -1.05251 0.00016 0.00430 -0.00588 -0.00158 -1.05409 D58 3.13141 0.00020 0.00545 -0.00682 -0.00136 3.13005 D59 1.04036 0.00012 0.00318 -0.00501 -0.00183 1.03853 D60 -3.11841 -0.00009 0.00054 -0.00381 -0.00327 -3.12168 D61 1.06551 -0.00005 0.00169 -0.00475 -0.00305 1.06245 D62 -1.02554 -0.00013 -0.00058 -0.00294 -0.00352 -1.02906 D63 1.89019 -0.00008 0.00043 -0.00456 -0.00413 1.88606 D64 -1.24556 0.00001 0.00870 -0.01116 -0.00246 -1.24802 D65 -2.22253 -0.00020 -0.00420 -0.00218 -0.00639 -2.22892 D66 0.92491 -0.00011 0.00406 -0.00878 -0.00472 0.92019 D67 -0.14263 0.00002 0.00048 -0.00478 -0.00431 -0.14694 D68 3.00481 0.00011 0.00874 -0.01138 -0.00264 3.00217 D69 -0.00514 -0.00019 0.00073 -0.00191 -0.00119 -0.00633 D70 3.12466 0.00006 0.00456 -0.00328 0.00126 3.12592 D71 -3.13037 -0.00042 -0.00725 0.00189 -0.00535 -3.13572 D72 -0.00058 -0.00016 -0.00342 0.00053 -0.00289 -0.00347 D73 -3.12739 -0.00006 -0.00445 0.00379 -0.00067 -3.12807 D74 0.02129 -0.00017 -0.00578 0.00433 -0.00146 0.01982 D75 -0.00183 0.00019 0.00338 0.00004 0.00343 0.00160 D76 -3.13633 0.00009 0.00205 0.00059 0.00264 -3.13369 D77 3.13213 0.00029 0.00485 -0.00190 0.00295 3.13507 D78 -0.00603 0.00023 0.00395 -0.00170 0.00225 -0.00378 D79 0.00211 0.00003 0.00110 -0.00057 0.00053 0.00263 D80 -3.13605 -0.00003 0.00020 -0.00036 -0.00017 -3.13622 D81 0.00256 -0.00009 -0.00108 -0.00053 -0.00162 0.00094 D82 -3.13925 -0.00008 -0.00181 0.00072 -0.00108 -3.14033 D83 3.13693 0.00002 0.00025 -0.00106 -0.00081 3.13612 D84 -0.00487 0.00002 -0.00047 0.00020 -0.00027 -0.00515 D85 0.00184 0.00006 -0.00027 0.00293 0.00266 0.00450 D86 -3.12735 0.00007 0.00105 0.00093 0.00198 -3.12537 D87 3.12939 0.00001 -0.00145 0.00229 0.00084 3.13023 D88 0.00019 0.00002 -0.00014 0.00030 0.00016 0.00036 D89 -2.95558 -0.00003 0.00097 -0.00269 -0.00171 -2.95730 D90 0.18875 -0.00006 0.00156 -0.00428 -0.00272 0.18603 D91 0.20059 0.00002 0.00219 -0.00202 0.00017 0.20076 D92 -2.93826 -0.00001 0.00278 -0.00361 -0.00084 -2.93909 D93 -3.14030 -0.00003 -0.00056 -0.00014 -0.00070 -3.14100 D94 -0.00133 0.00009 0.00144 0.00004 0.00148 0.00015 D95 -0.00217 0.00003 0.00035 -0.00035 0.00000 -0.00217 D96 3.13681 0.00014 0.00235 -0.00017 0.00218 3.13898 D97 3.13804 0.00006 0.00057 0.00067 0.00124 3.13929 D98 -0.00091 -0.00006 -0.00144 0.00049 -0.00095 -0.00186 D99 -0.00334 0.00005 0.00128 -0.00057 0.00071 -0.00263 D100 3.14089 -0.00006 -0.00073 -0.00074 -0.00148 3.13941 D101 -3.13065 -0.00002 0.00123 -0.00206 -0.00083 -3.13148 D102 0.02305 0.00001 0.00266 -0.00291 -0.00026 0.02280 D103 0.00821 0.00001 0.00064 -0.00047 0.00017 0.00838 D104 -3.12127 0.00004 0.00207 -0.00133 0.00074 -3.12053 D105 3.13272 0.00002 -0.00150 0.00222 0.00071 3.13344 D106 -0.00464 -0.00000 -0.00210 0.00247 0.00037 -0.00427 D107 -0.00620 -0.00001 -0.00094 0.00067 -0.00027 -0.00646 D108 3.13963 -0.00003 -0.00154 0.00092 -0.00061 3.13901 D109 -0.00467 0.00000 0.00017 -0.00021 -0.00004 -0.00470 D110 -3.14006 0.00002 0.00044 -0.00006 0.00038 -3.13968 D111 3.12499 -0.00003 -0.00126 0.00065 -0.00061 3.12438 D112 -0.01041 -0.00001 -0.00099 0.00079 -0.00019 -0.01060 D113 0.00067 0.00001 0.00042 -0.00019 0.00024 0.00091 D114 -3.13792 -0.00001 0.00001 -0.00033 -0.00032 -3.13824 D115 3.13797 0.00003 0.00102 -0.00042 0.00059 3.13856 D116 -0.00062 0.00000 0.00060 -0.00057 0.00003 -0.00058 D117 -0.00099 -0.00000 -0.00070 0.00070 0.00000 -0.00099 D118 -3.14053 0.00002 -0.00032 0.00098 0.00066 -3.13987 D119 3.13442 -0.00002 -0.00095 0.00054 -0.00041 3.13402 D120 -0.00512 0.00001 -0.00057 0.00082 0.00025 -0.00487 D121 0.00298 -0.00000 0.00040 -0.00050 -0.00010 0.00288 D122 -3.14067 -0.00003 0.00002 -0.00078 -0.00076 -3.14143 D123 3.14158 0.00002 0.00082 -0.00037 0.00045 -3.14115 D124 -0.00206 -0.00000 0.00043 -0.00064 -0.00021 -0.00227 Item Value Threshold Converged? Maximum Force 0.001720 0.000002 NO RMS Force 0.000415 0.000001 NO Maximum Displacement 0.130595 0.000006 NO RMS Displacement 0.028552 0.000004 NO Predicted change in Energy=-9.210868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757311 -1.646950 2.616683 2 9 0 -3.552459 -1.010560 1.761297 3 9 0 -6.971483 -0.900298 -1.440698 4 8 0 -0.782392 0.264396 -1.225538 5 7 0 -2.122705 1.986131 0.747189 6 7 0 1.554640 -1.067453 0.251347 7 7 0 -1.840866 2.692207 -0.369477 8 7 0 -3.708716 3.487729 0.613742 9 7 0 8.616443 0.950649 -1.717116 10 6 0 -1.500049 -0.222204 -0.114288 11 6 0 -0.874235 -1.588433 0.293484 12 6 0 -1.368635 0.791805 1.050568 13 6 0 -2.978509 -0.421952 -0.464063 14 6 0 -0.800809 -2.544135 -0.898875 15 6 0 0.486857 -1.409918 0.904794 16 6 0 -3.934080 -0.800467 0.479935 17 6 0 -3.436482 -0.213452 -1.766541 18 6 0 2.652931 -0.967405 1.074611 19 6 0 -5.277576 -0.967846 0.184037 20 6 0 -4.774708 -0.370251 -2.115790 21 6 0 -3.243735 2.460738 1.308889 22 6 0 2.406760 -1.243808 2.397096 23 6 0 -5.674649 -0.745477 -1.127957 24 6 0 3.941239 -0.570059 0.494386 25 6 0 -2.819937 3.582007 -0.403410 26 6 0 5.137082 -0.659004 1.224427 27 6 0 3.983460 -0.086256 -0.822961 28 6 0 6.341658 -0.267480 0.662287 29 6 0 5.182292 0.306434 -1.397414 30 6 0 6.368674 0.218614 -0.654231 31 6 0 7.607749 0.621512 -1.239173 32 1 0 -1.532572 -2.014197 1.057065 33 1 0 -0.315934 1.058375 1.169558 34 1 0 -1.744077 0.388137 1.989307 35 1 0 -0.131820 -2.144818 -1.662824 36 1 0 -1.791691 -2.684990 -1.338349 37 1 0 -0.422708 -3.518108 -0.577705 38 1 0 -0.995015 1.214599 -1.299494 39 1 0 -2.711956 0.074107 -2.520231 40 1 0 -5.985596 -1.258416 0.951593 41 1 0 -5.119852 -0.206875 -3.131031 42 1 0 -3.667707 2.040594 2.209801 43 1 0 3.088534 -1.222851 3.236094 44 1 0 -2.884807 4.323192 -1.187916 45 1 0 5.132809 -1.048070 2.237407 46 1 0 3.059117 -0.020406 -1.386511 47 1 0 7.262382 -0.340716 1.231993 48 1 0 5.207418 0.682447 -2.415220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439685 0.000000 3 F 8.760941 4.685579 0.000000 4 O 4.559232 4.268486 6.301401 0.000000 5 N 4.998878 3.471710 6.052187 2.941507 0.000000 6 N 2.562492 5.325941 8.694005 3.068669 4.805528 7 N 5.873326 4.602199 6.354277 2.783429 1.350896 8 N 7.093808 4.644987 5.841331 4.726119 2.188158 9 N 9.343195 12.807337 15.699868 9.436667 11.066812 10 C 3.818871 2.889933 5.670606 1.409500 2.450834 11 C 2.839476 3.108262 6.376311 2.397673 3.813402 12 C 3.594425 2.919374 6.360938 2.408838 1.444672 13 C 4.994794 2.372363 4.138414 2.423602 2.828144 14 C 3.948649 4.123099 6.408821 2.827525 4.998024 15 C 1.749256 4.148393 7.835042 2.992095 4.285768 16 C 5.224115 1.353389 3.595082 3.738410 3.334312 17 C 6.233416 3.618629 3.615821 2.750494 3.589293 18 C 2.536364 6.243418 9.947896 4.313869 5.624703 19 C 6.542080 2.337862 2.348116 4.869497 4.358478 20 C 7.391177 4.115299 2.358500 4.139313 4.558761 21 C 5.881479 3.514242 5.723014 4.159982 1.340696 22 C 1.712140 5.997578 10.138940 5.056565 5.802651 23 C 7.497006 3.594683 1.342965 4.996353 4.857382 24 C 3.975077 7.612793 11.087881 5.095796 6.585547 25 C 7.018523 5.129738 6.196963 3.979199 2.087302 26 C 4.700724 8.713205 12.400744 6.472647 7.741382 27 C 4.967389 8.020150 11.002501 4.795662 6.636672 28 C 6.075157 9.982662 13.493062 7.389104 8.759647 29 C 6.285630 9.381248 12.213612 5.967308 7.796389 30 C 6.757707 10.284675 13.410081 7.173997 8.785876 31 C 8.181811 11.671192 14.659826 8.397748 10.024448 32 H 2.794789 2.362874 6.087803 3.311349 4.055478 33 H 3.250355 3.886611 7.412568 2.566022 2.074500 34 H 3.285137 2.297519 6.383634 3.357884 2.059078 35 H 4.399160 4.971108 6.955512 2.533530 5.180398 36 H 4.818425 3.938505 5.479584 3.119341 5.126247 37 H 3.885588 4.642636 7.105219 3.854399 5.911174 38 H 5.157088 4.567307 6.341206 0.976506 2.460866 39 H 6.433175 4.496046 4.500936 2.331449 3.831330 40 H 6.956312 2.576277 2.612141 5.842276 5.048840 41 H 8.345722 5.199760 2.601269 4.760941 5.369615 42 H 5.774454 3.086095 5.734973 4.825088 2.128199 43 H 2.449108 6.806092 11.098665 6.091152 6.606756 44 H 7.961319 6.131275 6.636992 4.571148 3.128464 45 H 4.432548 8.698389 12.651647 6.978837 8.004349 46 H 4.895867 7.389319 10.069264 3.855414 5.952323 47 H 6.777872 10.848485 14.493423 8.433505 9.681379 48 H 7.109824 9.851143 12.319919 6.121106 8.088951 6 7 8 9 10 6 N 0.000000 7 N 5.103913 0.000000 8 N 6.970218 2.255757 0.000000 9 N 7.603726 10.686649 12.797625 0.000000 10 C 3.190495 2.945347 4.378567 10.309609 0.000000 11 C 2.484477 4.438217 5.822737 10.028082 1.557081 12 C 3.555436 2.418896 3.596500 10.362774 1.549959 13 C 4.634427 3.316801 4.120738 11.742959 1.532347 14 C 3.008611 5.364817 6.864934 10.078079 2.548701 15 C 1.297857 4.885641 6.455579 8.862102 2.529226 16 C 5.499962 4.159546 4.296199 12.861146 2.571380 17 C 5.450917 3.597310 4.408923 12.109112 2.545544 18 C 1.376233 5.972635 7.780179 6.858290 4.383611 19 C 6.833273 5.051074 4.743218 14.154108 3.861955 20 C 6.793384 4.586468 4.844656 13.462044 3.840745 21 C 6.049044 2.199666 1.324443 12.332919 3.502007 22 C 2.315480 6.417824 7.935165 7.765471 4.755405 23 C 7.366733 5.204887 4.981811 14.403446 4.327658 24 C 2.449964 6.694876 8.660352 5.390810 5.486264 25 C 6.417407 1.323433 1.354036 11.808500 4.037043 26 C 3.734649 7.903347 9.788589 4.832143 6.784869 27 C 2.831264 6.469025 8.602736 4.831068 5.530784 28 C 4.870767 8.762304 10.729118 3.509992 7.880195 29 C 4.214955 7.488212 9.654813 3.508649 6.824921 30 C 5.064481 8.578828 10.669989 2.591923 7.899535 31 C 6.458667 9.711873 11.819935 1.163712 9.215704 32 H 3.328120 4.927505 5.933239 10.931098 2.141112 33 H 2.976794 2.713568 4.209711 9.387856 2.165703 34 H 4.002597 3.298783 3.919115 11.017911 2.203901 35 H 2.769280 5.290595 7.050002 9.279923 2.822491 36 H 4.042461 5.464008 6.751897 11.031346 2.765627 37 H 3.256215 6.373582 7.829377 10.147625 3.498342 38 H 3.756808 1.940032 4.023900 9.624147 1.929812 39 H 5.214273 3.498427 4.740056 11.390608 2.710181 40 H 7.575088 5.876345 5.274866 15.007382 4.725459 41 H 7.531926 5.175192 5.446534 13.857302 4.712107 42 H 6.385014 3.227169 2.154829 12.942527 3.901331 43 H 3.359419 7.254433 8.675765 7.734091 5.769007 44 H 7.130163 2.102324 2.150069 11.997202 4.871433 45 H 4.092445 8.331726 10.068879 5.636385 7.085712 46 H 2.458117 5.692316 7.881090 5.651206 4.737643 47 H 5.836791 9.727921 11.636332 3.492613 8.866042 48 H 4.849281 7.609370 9.825562 3.490090 7.148622 11 12 13 14 15 11 C 0.000000 12 C 2.546200 0.000000 13 C 2.522403 2.521708 0.000000 14 C 1.529862 3.905284 3.071660 0.000000 15 C 1.502711 2.882999 3.854686 2.489529 0.000000 16 C 3.165170 3.072859 1.395537 3.841729 4.482925 17 C 3.563620 3.636295 1.396303 3.623769 4.894911 18 C 3.665616 4.389577 5.863288 4.278907 2.217325 19 C 4.448204 4.373451 2.450254 4.868144 5.826114 20 C 4.743654 4.793488 2.440738 4.690258 6.155396 21 C 4.800142 2.523504 3.394644 5.990898 5.390973 22 C 3.912657 4.495605 6.153276 4.779412 2.437332 23 C 5.076912 5.064678 2.795460 5.200189 6.522094 24 C 4.926077 5.509879 6.987379 5.322140 3.578624 25 C 5.568201 3.464904 4.007557 6.469310 6.129078 26 C 6.153570 6.667789 8.292768 6.581844 4.721295 27 C 5.205784 5.738120 6.979291 5.379235 4.118671 28 C 7.345070 7.792397 9.389251 7.657364 5.970148 29 C 6.567433 7.010195 8.246233 6.646186 5.503920 30 C 7.524847 7.943603 9.371036 7.687270 6.299083 31 C 8.898143 9.265385 10.665761 8.991161 7.709111 32 H 1.094412 2.810794 2.634351 2.154533 2.113394 33 H 2.843377 1.092427 3.456789 4.182295 2.609031 34 H 2.745773 1.088639 2.863406 4.222508 3.063697 35 H 2.165152 4.185207 3.536796 1.091155 2.741441 36 H 2.169571 4.239576 2.700787 1.093080 3.442278 37 H 2.164831 4.703339 4.016368 1.093039 2.733052 38 H 3.226322 2.416845 2.703792 3.785009 3.734022 39 H 3.749432 3.882036 2.131889 3.624427 4.915844 40 H 5.164109 5.052675 3.427291 5.653257 6.474395 41 H 5.626834 5.705678 3.426999 5.394389 7.012159 42 H 4.964432 2.861648 3.699821 6.237203 5.556031 43 H 4.949358 5.357398 7.151336 5.828443 3.498382 44 H 6.417496 4.447504 4.800952 7.182394 6.972525 45 H 6.336830 6.860211 8.572248 6.876213 4.846820 46 H 4.555474 5.118986 6.120871 4.637459 3.714477 47 H 8.285055 8.706891 10.380705 8.626163 6.867167 48 H 7.034237 7.434253 8.487409 6.986339 6.138744 16 17 18 19 20 16 C 0.000000 17 C 2.374626 0.000000 18 C 6.615907 6.761771 0.000000 19 C 1.385840 2.786305 7.980355 0.000000 20 C 2.762160 1.391908 8.105866 2.428827 0.000000 21 C 3.434996 4.080039 6.824788 4.142099 4.699659 22 C 6.639150 7.248517 1.373305 8.001425 8.526589 23 C 2.370215 2.387515 8.616794 1.388684 1.387985 24 C 7.878702 7.724618 1.467747 9.232610 9.100586 25 C 4.607352 4.079677 7.268699 5.204444 4.730086 26 C 9.102761 9.091227 2.507700 10.471050 10.463460 27 C 8.055748 7.480780 2.479417 9.357245 8.857627 28 C 10.291167 10.075423 3.777117 11.650143 11.458702 29 C 9.373255 8.642326 3.759154 10.655216 10.005789 30 C 10.414970 9.877500 4.266413 11.736504 11.254238 31 C 11.755474 11.088297 5.694600 13.060750 12.453003 32 H 2.751992 3.852312 4.314454 3.985233 4.825040 33 H 4.125755 4.469457 3.595408 5.449286 5.719715 34 H 2.913263 4.163238 4.691252 4.193246 5.158653 35 H 4.566823 3.829063 4.078565 5.592402 4.991059 36 H 3.383402 2.999531 5.341080 4.173444 3.854973 37 H 4.564418 4.627842 4.323862 5.536591 5.587004 38 H 3.983085 2.866745 4.868781 5.030334 4.179015 39 H 3.355512 1.084286 6.541379 3.870548 2.148481 40 H 2.154273 3.870166 8.644302 1.083912 3.415249 41 H 3.846750 2.166935 8.870286 3.404942 1.084680 42 H 3.336917 4.576624 7.091346 3.968136 5.074283 43 H 7.555920 8.283785 2.219687 8.909090 9.549877 44 H 5.489498 4.606549 7.985987 5.966799 5.144034 45 H 9.238966 9.495312 2.740145 10.611262 10.842908 46 H 7.279898 6.509570 2.668129 8.536083 7.875471 47 H 11.231105 11.111845 4.654518 12.599287 12.494000 48 H 9.702987 8.714381 4.628859 10.927704 10.041946 21 22 23 24 25 21 C 0.000000 22 C 6.843680 0.000000 23 C 4.703974 8.830827 0.000000 24 C 7.840471 2.535521 9.753361 0.000000 25 C 2.090171 7.645240 5.234640 7.984935 0.000000 26 C 8.943043 3.028498 11.065021 1.403891 9.162433 27 C 7.953887 3.767582 9.685384 1.404013 7.740697 28 C 9.987043 4.409784 12.158334 2.425233 9.994453 29 C 9.108405 4.950266 10.911108 2.426389 8.703625 30 C 10.063765 5.210186 12.091134 2.798887 9.788049 31 C 11.297348 6.614541 13.353019 4.227099 10.871967 32 H 4.797555 4.231728 4.851883 5.689002 5.925182 33 H 3.249317 3.770936 6.103137 4.607729 3.887542 34 H 2.647191 4.478726 5.143133 5.956151 4.133204 35 H 6.302875 4.872285 5.741706 4.870650 6.450474 36 H 5.966139 5.801512 4.345496 6.379525 6.419241 37 H 6.874884 4.693375 5.964323 5.374421 7.495913 38 H 3.662413 5.592908 5.076445 5.547036 3.120566 39 H 4.543232 7.219297 3.374565 7.332657 4.098530 40 H 4.634389 8.515945 2.164330 9.961170 5.940296 41 H 5.508980 9.396026 2.147137 9.766213 5.204340 42 H 1.080701 6.908077 4.788594 8.225218 3.150164 43 H 7.574997 1.081283 9.801337 2.944521 8.440538 44 H 3.135538 8.476113 5.786036 8.565567 1.081209 45 H 9.129095 2.737728 11.323355 2.164823 9.573803 46 H 7.290213 4.029635 8.767624 2.148960 6.964707 47 H 10.873479 5.074455 13.156745 3.409788 10.941456 48 H 9.404962 5.891734 11.050584 3.411421 8.768881 26 27 28 29 30 26 C 0.000000 27 C 2.418818 0.000000 28 C 1.385747 2.792830 0.000000 29 C 2.794309 1.386146 2.432257 0.000000 30 C 2.411719 2.410531 1.403652 1.402689 0.000000 31 C 3.716616 3.716132 2.451294 2.450950 1.428212 32 H 6.807998 6.138246 8.075294 7.516595 8.387113 33 H 5.717322 4.874946 6.807256 6.114347 6.979641 34 H 7.002277 6.398326 8.220092 7.710456 8.534270 35 H 6.189119 4.677454 7.129969 5.858231 6.989957 36 H 7.660309 6.353850 8.717698 7.588712 8.688527 37 H 6.506413 5.590355 7.606629 6.834842 7.751891 38 H 6.890803 5.167642 7.737694 6.244475 7.458704 39 H 8.727388 6.909055 9.602761 7.977082 9.271498 40 H 11.142158 10.193384 12.370401 11.519041 12.545448 41 H 11.152538 9.392126 12.073075 10.459593 11.760179 42 H 9.261916 8.500676 10.387944 9.712970 10.594868 43 H 2.925965 4.309137 4.256762 5.309607 5.288834 44 H 9.746403 8.170038 10.470204 9.014229 10.137026 45 H 1.085136 3.407630 2.133458 3.879312 3.390196 46 H 3.397461 1.084590 3.877331 2.148212 3.398019 47 H 2.149015 3.878004 1.085201 3.414580 2.160880 48 H 3.879622 2.150411 3.414661 1.085332 2.159800 31 32 33 34 35 31 C 0.000000 32 H 9.785966 0.000000 33 H 8.293224 3.306593 0.000000 34 H 9.896170 2.585540 1.777864 0.000000 35 H 8.230006 3.062183 4.279805 4.727927 0.000000 36 H 9.964550 2.501022 4.741332 4.529865 1.775455 37 H 9.058820 2.483147 4.899849 4.857398 1.774267 38 H 8.623394 4.033294 2.565497 3.472801 3.487520 39 H 10.413312 4.306855 4.508242 4.622915 3.509398 40 H 13.896496 4.517936 6.128629 4.666741 6.472061 41 H 12.894075 5.803028 6.570658 6.161799 5.549028 42 H 11.876242 4.725349 3.644344 2.545503 6.709500 43 H 6.622158 5.170012 4.589658 5.244415 5.934653 44 H 11.126491 6.857913 4.776591 5.184657 7.045540 45 H 4.582515 6.837683 5.938536 7.029637 6.643115 46 H 4.596066 5.570446 4.369007 5.885042 3.843378 47 H 2.674289 8.954460 7.706634 9.067582 8.143032 48 H 2.673647 8.047119 6.595405 8.234668 6.088267 36 37 38 39 40 36 H 0.000000 37 H 1.773917 0.000000 38 H 3.980326 4.821517 0.000000 39 H 3.139482 4.681674 2.395581 0.000000 40 H 4.986761 6.196022 6.007420 4.954382 0.000000 41 H 4.520112 6.288632 4.731743 2.499998 4.303844 42 H 6.199995 7.014226 4.487839 5.210924 4.223642 43 H 6.846895 5.669399 6.571765 8.274241 9.357352 44 H 7.094516 8.241376 3.639659 4.456419 6.733998 45 H 7.963306 6.699978 7.428295 9.243091 11.194484 46 H 5.534678 5.001118 4.238961 5.882137 9.423705 47 H 9.699408 8.510665 8.775650 10.664833 13.282684 48 H 7.841353 7.260815 6.324414 7.943399 11.848457 41 42 43 44 45 41 H 0.000000 42 H 5.973636 0.000000 43 H 10.437916 7.572988 0.000000 44 H 5.412267 4.167453 9.274226 0.000000 45 H 11.603654 9.326826 2.281881 10.240384 0.000000 46 H 8.365025 7.901350 4.776527 7.364545 4.299892 47 H 13.129112 11.229140 4.713341 11.426874 2.458920 48 H 10.390178 10.099665 6.329074 8.957981 4.964595 46 47 48 46 H 0.000000 47 H 4.962519 0.000000 48 H 2.483434 4.309512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2874985 0.0628661 0.0601180 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.2581916900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2039358728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.001083 -0.003994 0.001524 Rot= 1.000000 0.000095 -0.000046 -0.000117 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3339 2802. Error on total polarization charges = 0.01039 SCF Done: E(RAPFD) = -1794.26255908 A.U. after 10 cycles NFock= 10 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 -0.000208754 0.000033233 0.000002755 2 9 0.000242034 -0.000029142 0.000085297 3 9 0.000170949 0.000016494 0.000077340 4 8 0.000078475 -0.000464975 0.000223115 5 7 -0.000073379 -0.000339244 -0.000034328 6 7 0.000021423 -0.000036647 0.000271839 7 7 -0.000056395 0.000224638 0.000270490 8 7 0.000270922 -0.000255957 -0.000135137 9 7 -0.000315517 -0.000125958 0.000207648 10 6 0.000029369 -0.000135570 -0.000077463 11 6 0.000051749 0.000310399 -0.000349560 12 6 -0.000092823 0.000166794 -0.000205031 13 6 0.000084707 0.000024221 -0.000188141 14 6 -0.000020331 0.000128245 -0.000031808 15 6 0.000377185 -0.000292947 -0.000025957 16 6 0.000049394 0.000081317 -0.000032682 17 6 0.000128773 -0.000065430 0.000198405 18 6 -0.000137033 0.000239334 -0.000203490 19 6 0.000003943 0.000026305 -0.000141339 20 6 -0.000081797 -0.000078335 0.000138629 21 6 0.000177886 0.000527526 -0.000148996 22 6 0.000113931 -0.000126357 0.000018198 23 6 -0.000218087 0.000007779 -0.000159308 24 6 0.000117398 0.000013600 -0.000138110 25 6 -0.000411007 0.000011307 0.000137380 26 6 -0.000146333 0.000136063 -0.000313661 27 6 -0.000124027 -0.000130234 0.000288019 28 6 -0.000310928 0.000041912 -0.000263913 29 6 0.000181292 -0.000117227 0.000420934 30 6 0.000040690 -0.000031007 0.000096159 31 6 0.000556381 0.000225743 -0.000372233 32 1 -0.000120888 -0.000100311 0.000176924 33 1 0.000017919 -0.000045024 -0.000040832 34 1 -0.000181015 -0.000111459 0.000027721 35 1 -0.000052600 0.000052054 0.000163512 36 1 -0.000149544 0.000053323 -0.000028220 37 1 0.000011497 -0.000040032 0.000012418 38 1 0.000046005 0.000221534 -0.000038586 39 1 0.000108070 -0.000019012 0.000047248 40 1 0.000018001 0.000011612 -0.000044216 41 1 -0.000016768 -0.000000235 0.000072722 42 1 -0.000086530 0.000019794 0.000028046 43 1 -0.000024768 0.000021140 -0.000068624 44 1 -0.000026256 0.000027968 0.000027341 45 1 -0.000043058 -0.000066215 0.000079249 46 1 -0.000161437 -0.000063089 0.000050371 47 1 0.000070232 0.000047782 -0.000105909 48 1 0.000091050 0.000004291 0.000025788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556381 RMS 0.000167831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508336 RMS 0.000141638 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= -7.79D-05 DEPred=-9.21D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 9.92D-02 DXNew= 5.0454D-01 2.9774D-01 Trust test= 8.45D-01 RLast= 9.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00249 0.00330 0.00388 0.00672 0.00745 Eigenvalues --- 0.01070 0.01189 0.01280 0.01444 0.01677 Eigenvalues --- 0.01694 0.01708 0.01765 0.01792 0.01802 Eigenvalues --- 0.01983 0.02054 0.02062 0.02123 0.02131 Eigenvalues --- 0.02150 0.02165 0.02168 0.02175 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02246 0.02259 0.02333 0.02373 0.02442 Eigenvalues --- 0.02500 0.02565 0.02585 0.03933 0.04658 Eigenvalues --- 0.04831 0.05407 0.05525 0.05637 0.05679 Eigenvalues --- 0.05946 0.06384 0.07106 0.09117 0.12554 Eigenvalues --- 0.14652 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16025 0.16102 0.16853 Eigenvalues --- 0.17021 0.18361 0.20057 0.21876 0.22122 Eigenvalues --- 0.22390 0.22628 0.23311 0.23635 0.23919 Eigenvalues --- 0.24076 0.24139 0.24662 0.24758 0.24884 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25147 Eigenvalues --- 0.25862 0.26816 0.27858 0.29286 0.29288 Eigenvalues --- 0.29535 0.31934 0.32774 0.33166 0.34310 Eigenvalues --- 0.34446 0.34464 0.34499 0.34795 0.35248 Eigenvalues --- 0.35296 0.35329 0.35346 0.35381 0.35450 Eigenvalues --- 0.35494 0.35550 0.35880 0.35886 0.35942 Eigenvalues --- 0.36027 0.39153 0.41063 0.41527 0.42262 Eigenvalues --- 0.42855 0.42975 0.43964 0.45294 0.45511 Eigenvalues --- 0.46501 0.46632 0.47087 0.47375 0.47585 Eigenvalues --- 0.47725 0.47920 0.48030 0.49233 0.51786 Eigenvalues --- 0.52541 0.52809 0.55084 0.56275 0.59120 Eigenvalues --- 0.61274 0.64947 1.25957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.40101411D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36798 0.36767 0.23398 0.03037 Iteration 1 RMS(Cart)= 0.02073579 RMS(Int)= 0.00004023 Iteration 2 RMS(Cart)= 0.00013453 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30561 -0.00006 0.00102 -0.00121 -0.00019 3.30542 R2 3.23548 0.00020 0.00074 -0.00034 0.00040 3.23588 R3 2.55753 0.00015 0.00076 -0.00055 0.00021 2.55774 R4 2.53784 -0.00018 -0.00100 0.00080 -0.00020 2.53764 R5 2.66357 -0.00016 -0.00066 0.00026 -0.00041 2.66316 R6 1.84533 0.00021 -0.00002 0.00020 0.00018 1.84551 R7 2.55282 0.00000 0.00069 -0.00102 -0.00033 2.55249 R8 2.73003 0.00026 -0.00064 0.00102 0.00038 2.73042 R9 2.53355 0.00008 0.00022 0.00003 0.00026 2.53381 R10 2.45259 -0.00025 -0.00071 0.00042 -0.00029 2.45230 R11 2.60070 -0.00034 0.00014 -0.00079 -0.00065 2.60005 R12 2.50093 0.00012 -0.00011 0.00034 0.00023 2.50116 R13 2.50283 -0.00027 -0.00022 -0.00039 -0.00061 2.50222 R14 2.55876 -0.00043 0.00004 -0.00068 -0.00064 2.55811 R15 2.19910 -0.00040 -0.00012 -0.00012 -0.00024 2.19886 R16 2.94246 -0.00024 0.00135 -0.00243 -0.00108 2.94138 R17 2.92900 0.00004 0.00002 0.00006 0.00008 2.92908 R18 2.89572 -0.00048 -0.00029 -0.00064 -0.00093 2.89478 R19 2.89102 -0.00022 0.00025 -0.00083 -0.00059 2.89043 R20 2.83971 0.00006 0.00018 -0.00022 -0.00004 2.83967 R21 2.06814 0.00024 0.00015 0.00041 0.00056 2.06870 R22 2.06439 0.00000 -0.00000 0.00005 0.00004 2.06443 R23 2.05723 0.00013 0.00003 0.00016 0.00019 2.05742 R24 2.63718 -0.00027 -0.00063 0.00041 -0.00022 2.63696 R25 2.63863 -0.00035 0.00025 -0.00091 -0.00065 2.63798 R26 2.06198 -0.00013 -0.00021 0.00003 -0.00018 2.06180 R27 2.06562 0.00014 0.00004 0.00021 0.00025 2.06587 R28 2.06554 0.00004 -0.00004 0.00015 0.00011 2.06565 R29 2.61886 0.00004 -0.00026 0.00035 0.00009 2.61895 R30 2.63032 0.00009 -0.00022 0.00035 0.00013 2.63046 R31 2.04900 0.00004 0.00004 0.00005 0.00009 2.04909 R32 2.59517 0.00005 -0.00028 0.00043 0.00015 2.59532 R33 2.77364 -0.00006 0.00024 -0.00043 -0.00019 2.77345 R34 2.62423 -0.00004 0.00041 -0.00056 -0.00015 2.62408 R35 2.04830 -0.00005 0.00005 -0.00016 -0.00012 2.04818 R36 2.62291 -0.00010 0.00033 -0.00056 -0.00022 2.62269 R37 2.04975 -0.00006 0.00011 -0.00027 -0.00016 2.04959 R38 2.04223 0.00005 0.00017 -0.00014 0.00003 2.04226 R39 2.04333 -0.00007 0.00009 -0.00027 -0.00018 2.04315 R40 2.65297 -0.00026 -0.00024 -0.00020 -0.00044 2.65253 R41 2.65320 -0.00045 0.00049 -0.00140 -0.00090 2.65230 R42 2.04319 0.00000 0.00017 -0.00025 -0.00008 2.04311 R43 2.61868 0.00007 -0.00022 0.00038 0.00017 2.61885 R44 2.05061 0.00010 0.00015 0.00005 0.00020 2.05081 R45 2.61944 0.00020 -0.00030 0.00069 0.00039 2.61983 R46 2.04958 0.00011 -0.00007 0.00034 0.00027 2.04985 R47 2.65252 -0.00032 0.00019 -0.00082 -0.00063 2.65189 R48 2.05073 0.00000 0.00010 -0.00012 -0.00001 2.05072 R49 2.65070 -0.00022 -0.00001 -0.00038 -0.00039 2.65031 R50 2.05098 -0.00002 0.00017 -0.00025 -0.00008 2.05090 R51 2.69893 0.00030 0.00001 0.00059 0.00060 2.69953 A1 1.56233 -0.00013 -0.00007 -0.00032 -0.00038 1.56194 A2 1.85957 0.00014 0.00177 -0.00189 -0.00012 1.85945 A3 2.09069 0.00037 0.00028 0.00035 0.00062 2.09131 A4 1.91319 -0.00032 -0.00040 -0.00012 -0.00052 1.91267 A5 2.26675 -0.00005 0.00037 -0.00029 0.00008 2.26683 A6 1.95473 0.00015 0.00081 -0.00068 0.00013 1.95486 A7 1.79083 0.00011 0.00162 -0.00204 -0.00042 1.79042 A8 1.79038 0.00007 0.00242 -0.00338 -0.00096 1.78942 A9 1.88047 -0.00024 0.00142 -0.00271 -0.00129 1.87917 A10 1.90021 0.00008 0.00112 -0.00069 0.00043 1.90064 A11 1.93509 0.00021 0.00021 0.00016 0.00037 1.93547 A12 1.92105 0.00036 0.00015 0.00110 0.00125 1.92231 A13 1.91047 -0.00018 -0.00209 0.00103 -0.00105 1.90942 A14 1.91626 -0.00023 -0.00076 0.00105 0.00029 1.91655 A15 1.94262 -0.00038 -0.00033 -0.00139 -0.00171 1.94090 A16 1.94587 0.00023 0.00089 -0.00064 0.00025 1.94611 A17 1.85699 0.00008 -0.00060 0.00112 0.00052 1.85750 A18 1.92602 0.00007 0.00045 -0.00067 -0.00021 1.92580 A19 1.90671 0.00005 -0.00037 0.00066 0.00030 1.90701 A20 1.88308 -0.00004 -0.00011 0.00110 0.00098 1.88407 A21 1.91641 0.00051 0.00050 0.00081 0.00131 1.91772 A22 1.90089 -0.00002 0.00019 0.00052 0.00071 1.90160 A23 1.88348 -0.00025 -0.00007 -0.00083 -0.00090 1.88258 A24 1.89991 -0.00016 -0.00029 -0.00023 -0.00052 1.89939 A25 1.95652 -0.00020 -0.00054 -0.00032 -0.00086 1.95567 A26 1.90592 0.00013 0.00021 0.00008 0.00029 1.90622 A27 2.14314 -0.00035 -0.00045 0.00024 -0.00020 2.14294 A28 2.10588 0.00018 0.00026 -0.00033 -0.00006 2.10582 A29 2.03410 0.00017 0.00018 0.00010 0.00028 2.03438 A30 1.92462 -0.00018 -0.00091 -0.00003 -0.00094 1.92368 A31 1.92874 -0.00008 0.00005 -0.00034 -0.00029 1.92844 A32 1.92223 0.00005 0.00008 0.00031 0.00039 1.92262 A33 1.89806 0.00010 0.00032 -0.00009 0.00023 1.89829 A34 1.89624 0.00006 0.00034 -0.00013 0.00022 1.89646 A35 1.89324 0.00004 0.00014 0.00028 0.00042 1.89367 A36 1.98371 0.00006 -0.00052 0.00082 0.00031 1.98402 A37 2.12006 0.00020 0.00061 -0.00020 0.00041 2.12047 A38 2.17940 -0.00026 -0.00011 -0.00064 -0.00075 2.17865 A39 2.08228 -0.00023 -0.00061 0.00038 -0.00023 2.08205 A40 2.04515 0.00029 0.00049 -0.00004 0.00045 2.04560 A41 2.15573 -0.00006 0.00012 -0.00034 -0.00021 2.15551 A42 2.13243 -0.00008 -0.00022 0.00005 -0.00017 2.13226 A43 2.05876 -0.00007 -0.00105 0.00063 -0.00042 2.05835 A44 2.09197 0.00016 0.00128 -0.00069 0.00059 2.09256 A45 2.00246 -0.00006 -0.00023 0.00008 -0.00015 2.00231 A46 2.07565 -0.00020 0.00012 -0.00089 -0.00077 2.07488 A47 2.20497 0.00025 0.00012 0.00080 0.00093 2.20590 A48 2.04832 0.00002 0.00011 0.00003 0.00014 2.04846 A49 2.11114 0.00001 0.00021 -0.00017 0.00003 2.11117 A50 2.12372 -0.00003 -0.00031 0.00015 -0.00017 2.12355 A51 2.06605 0.00004 0.00024 -0.00005 0.00019 2.06624 A52 2.12211 0.00001 0.00035 -0.00029 0.00006 2.12218 A53 2.09503 -0.00006 -0.00059 0.00034 -0.00025 2.09477 A54 1.92640 0.00019 -0.00116 0.00215 0.00098 1.92738 A55 2.14084 -0.00001 0.00002 0.00001 0.00003 2.14088 A56 2.21588 -0.00017 0.00116 -0.00216 -0.00100 2.21489 A57 1.92153 -0.00002 0.00001 0.00010 0.00011 1.92164 A58 2.10887 0.00004 0.00062 -0.00064 -0.00001 2.10886 A59 2.25272 -0.00002 -0.00064 0.00053 -0.00011 2.25261 A60 2.06879 -0.00000 0.00020 -0.00022 -0.00002 2.06877 A61 2.08465 0.00008 0.00022 0.00002 0.00025 2.08489 A62 2.12974 -0.00008 -0.00042 0.00020 -0.00022 2.12952 A63 2.12345 0.00025 -0.00037 0.00137 0.00100 2.12445 A64 2.08357 -0.00018 0.00004 -0.00073 -0.00070 2.08287 A65 2.07616 -0.00007 0.00034 -0.00063 -0.00030 2.07587 A66 2.00372 -0.00005 -0.00243 0.00339 0.00096 2.00467 A67 2.12221 0.00007 0.00115 -0.00140 -0.00024 2.12197 A68 2.15724 -0.00002 0.00127 -0.00199 -0.00072 2.15652 A69 2.10784 0.00006 -0.00017 0.00038 0.00021 2.10804 A70 2.09994 -0.00008 -0.00022 -0.00009 -0.00031 2.09963 A71 2.07534 0.00002 0.00039 -0.00030 0.00010 2.07544 A72 2.10886 -0.00005 -0.00038 0.00021 -0.00018 2.10868 A73 2.07466 -0.00012 -0.00037 -0.00029 -0.00066 2.07401 A74 2.09966 0.00017 0.00075 0.00009 0.00084 2.10049 A75 2.08869 0.00015 0.00007 0.00040 0.00048 2.08917 A76 2.10074 0.00006 0.00024 0.00021 0.00046 2.10119 A77 2.09374 -0.00021 -0.00032 -0.00062 -0.00093 2.09280 A78 2.08770 0.00022 0.00020 0.00062 0.00082 2.08851 A79 2.10228 -0.00002 0.00014 -0.00007 0.00007 2.10235 A80 2.09321 -0.00021 -0.00033 -0.00055 -0.00088 2.09233 A81 2.09710 -0.00031 -0.00005 -0.00098 -0.00103 2.09607 A82 2.09270 0.00015 -0.00013 0.00060 0.00047 2.09316 A83 2.09338 0.00016 0.00018 0.00038 0.00056 2.09395 A84 3.14311 -0.00013 -0.00131 -0.00227 -0.00359 3.13952 A85 3.14109 0.00000 0.00004 -0.00001 0.00003 3.14112 D1 0.00582 -0.00002 -0.00079 -0.00041 -0.00120 0.00462 D2 -3.12904 0.00005 0.00040 0.00228 0.00268 -3.12637 D3 -0.00555 0.00005 0.00168 -0.00052 0.00117 -0.00438 D4 3.12545 -0.00001 0.00071 -0.00086 -0.00015 3.12530 D5 -2.84962 -0.00016 -0.00063 0.00089 0.00025 -2.84936 D6 -0.76658 0.00018 0.00099 0.00026 0.00125 -0.76533 D7 1.34333 0.00008 0.00091 0.00122 0.00213 1.34545 D8 3.00393 -0.00008 -0.00097 -0.00023 -0.00120 3.00274 D9 0.01562 -0.00013 -0.00250 0.00017 -0.00232 0.01330 D10 -1.01634 -0.00006 -0.00509 0.00630 0.00121 -1.01514 D11 1.06251 0.00003 -0.00502 0.00681 0.00179 1.06430 D12 3.12957 0.00004 -0.00470 0.00673 0.00202 3.13159 D13 1.93673 -0.00001 -0.00328 0.00583 0.00255 1.93928 D14 -2.26759 0.00008 -0.00321 0.00634 0.00313 -2.26446 D15 -0.20054 0.00008 -0.00289 0.00626 0.00337 -0.19717 D16 -0.02312 0.00013 0.00264 -0.00027 0.00237 -0.02075 D17 3.12957 0.00004 0.00046 -0.00019 0.00027 3.12984 D18 -2.99118 0.00003 0.00092 0.00011 0.00104 -2.99014 D19 0.16151 -0.00006 -0.00125 0.00020 -0.00105 0.16045 D20 -0.00430 -0.00000 -0.00036 0.00122 0.00086 -0.00344 D21 3.13030 -0.00008 -0.00159 -0.00157 -0.00316 3.12714 D22 -0.00014 0.00004 0.00174 -0.00167 0.00007 -0.00007 D23 -3.12713 0.00001 0.00067 -0.00092 -0.00025 -3.12738 D24 -0.00352 0.00008 0.00166 -0.00008 0.00158 -0.00193 D25 3.13197 0.00002 0.00062 -0.00039 0.00023 3.13220 D26 0.01934 -0.00007 -0.00147 0.00017 -0.00129 0.01805 D27 -3.13394 0.00002 0.00082 0.00010 0.00092 -3.13302 D28 -0.00973 -0.00001 -0.00017 -0.00005 -0.00023 -0.00995 D29 3.13810 0.00005 0.00089 0.00027 0.00116 3.13926 D30 -0.92511 -0.00005 -0.01344 -0.00062 -0.01406 -0.93917 D31 1.23372 -0.00008 -0.01244 -0.00297 -0.01541 1.21831 D32 -3.00062 0.00004 -0.01245 -0.00133 -0.01379 -3.01441 D33 -2.99484 -0.00022 -0.01571 0.00120 -0.01451 -3.00935 D34 -0.83601 -0.00024 -0.01471 -0.00116 -0.01587 -0.85188 D35 1.21283 -0.00012 -0.01473 0.00048 -0.01424 1.19859 D36 1.18066 -0.00004 -0.01354 -0.00145 -0.01500 1.16567 D37 -2.94369 -0.00006 -0.01254 -0.00381 -0.01635 -2.96004 D38 -0.89485 0.00005 -0.01256 -0.00217 -0.01472 -0.90957 D39 1.23330 0.00021 0.00282 0.00760 0.01042 1.24372 D40 -0.84616 0.00004 0.00246 0.00663 0.00908 -0.83707 D41 -2.95655 0.00011 0.00273 0.00689 0.00962 -2.94693 D42 -2.99232 0.00018 0.00529 0.00454 0.00983 -2.98249 D43 1.21141 0.00001 0.00493 0.00357 0.00850 1.21990 D44 -0.89898 0.00008 0.00520 0.00383 0.00903 -0.88995 D45 -0.88812 0.00004 0.00232 0.00719 0.00951 -0.87861 D46 -2.96758 -0.00014 0.00196 0.00621 0.00817 -2.95941 D47 1.20522 -0.00006 0.00223 0.00648 0.00870 1.21392 D48 -3.05631 -0.00011 0.00139 -0.00525 -0.00386 -3.06017 D49 0.07260 -0.00009 0.00194 -0.00386 -0.00193 0.07067 D50 1.15467 0.00016 0.00082 -0.00266 -0.00183 1.15284 D51 -1.99961 0.00018 0.00137 -0.00126 0.00010 -1.99950 D52 -0.95592 -0.00002 0.00243 -0.00533 -0.00290 -0.95882 D53 2.17299 0.00000 0.00297 -0.00394 -0.00097 2.17202 D54 1.11599 0.00005 0.00370 -0.00350 0.00020 1.11619 D55 -0.98306 0.00009 0.00386 -0.00315 0.00071 -0.98235 D56 -3.07458 0.00006 0.00360 -0.00348 0.00012 -3.07445 D57 -1.05409 -0.00003 0.00246 -0.00119 0.00126 -1.05282 D58 3.13005 0.00002 0.00261 -0.00084 0.00177 3.13182 D59 1.03853 -0.00002 0.00236 -0.00117 0.00118 1.03972 D60 -3.12168 -0.00004 0.00255 -0.00254 0.00001 -3.12167 D61 1.06245 -0.00000 0.00270 -0.00219 0.00052 1.06297 D62 -1.02906 -0.00004 0.00245 -0.00252 -0.00007 -1.02913 D63 1.88606 0.00013 0.00293 -0.00389 -0.00096 1.88510 D64 -1.24802 0.00021 0.00425 -0.00090 0.00336 -1.24466 D65 -2.22892 -0.00014 0.00348 -0.00663 -0.00315 -2.23207 D66 0.92019 -0.00006 0.00480 -0.00364 0.00117 0.92135 D67 -0.14694 -0.00007 0.00323 -0.00555 -0.00232 -0.14926 D68 3.00217 0.00001 0.00455 -0.00255 0.00200 3.00417 D69 -0.00633 -0.00002 0.00053 -0.00116 -0.00063 -0.00696 D70 3.12592 0.00000 0.00090 -0.00031 0.00059 3.12651 D71 -3.13572 -0.00004 0.00001 -0.00250 -0.00249 -3.13821 D72 -0.00347 -0.00002 0.00038 -0.00164 -0.00127 -0.00474 D73 -3.12807 0.00000 -0.00122 0.00081 -0.00041 -3.12848 D74 0.01982 0.00001 -0.00167 0.00123 -0.00044 0.01938 D75 0.00160 0.00002 -0.00071 0.00212 0.00141 0.00301 D76 -3.13369 0.00002 -0.00116 0.00254 0.00138 -3.13232 D77 3.13507 0.00003 0.00052 0.00092 0.00144 3.13651 D78 -0.00378 0.00002 0.00048 0.00068 0.00116 -0.00262 D79 0.00263 0.00000 0.00017 0.00008 0.00025 0.00288 D80 -3.13622 -0.00000 0.00012 -0.00016 -0.00004 -3.13626 D81 0.00094 -0.00000 0.00050 -0.00103 -0.00054 0.00040 D82 -3.14033 -0.00001 -0.00010 -0.00048 -0.00058 -3.14091 D83 3.13612 -0.00001 0.00095 -0.00146 -0.00051 3.13561 D84 -0.00515 -0.00002 0.00035 -0.00091 -0.00055 -0.00570 D85 0.00450 -0.00006 -0.00229 0.00132 -0.00097 0.00353 D86 -3.12537 -0.00000 -0.00123 0.00171 0.00049 -3.12489 D87 3.13023 -0.00003 -0.00113 0.00050 -0.00064 3.12959 D88 0.00036 0.00003 -0.00007 0.00089 0.00082 0.00117 D89 -2.95730 -0.00000 0.00157 -0.00232 -0.00076 -2.95806 D90 0.18603 -0.00000 0.00245 -0.00344 -0.00100 0.18504 D91 0.20076 -0.00003 0.00037 -0.00147 -0.00111 0.19965 D92 -2.93909 -0.00003 0.00125 -0.00259 -0.00135 -2.94044 D93 -3.14100 0.00000 0.00031 -0.00044 -0.00013 -3.14113 D94 0.00015 0.00001 -0.00041 0.00112 0.00071 0.00086 D95 -0.00217 0.00001 0.00036 -0.00020 0.00016 -0.00201 D96 3.13898 0.00002 -0.00037 0.00136 0.00100 3.13998 D97 3.13929 -0.00000 -0.00063 0.00091 0.00028 3.13957 D98 -0.00186 -0.00001 0.00009 -0.00067 -0.00057 -0.00243 D99 -0.00263 0.00000 -0.00005 0.00037 0.00032 -0.00231 D100 3.13941 -0.00000 0.00068 -0.00121 -0.00053 3.13888 D101 -3.13148 0.00000 0.00093 -0.00100 -0.00007 -3.13155 D102 0.02280 0.00001 0.00088 -0.00050 0.00038 0.02318 D103 0.00838 0.00000 0.00005 0.00011 0.00017 0.00855 D104 -3.12053 0.00001 0.00001 0.00061 0.00062 -3.11991 D105 3.13344 -0.00001 -0.00092 0.00088 -0.00004 3.13340 D106 -0.00427 -0.00001 -0.00081 0.00054 -0.00027 -0.00454 D107 -0.00646 -0.00001 -0.00006 -0.00021 -0.00027 -0.00673 D108 3.13901 -0.00001 0.00004 -0.00055 -0.00050 3.13851 D109 -0.00470 0.00000 0.00007 -0.00003 0.00004 -0.00467 D110 -3.13968 0.00000 -0.00017 0.00033 0.00016 -3.13952 D111 3.12438 -0.00001 0.00011 -0.00052 -0.00041 3.12397 D112 -0.01060 -0.00001 -0.00012 -0.00016 -0.00028 -0.01088 D113 0.00091 0.00000 -0.00006 0.00022 0.00016 0.00107 D114 -3.13824 -0.00000 0.00024 -0.00033 -0.00009 -3.13833 D115 3.13856 0.00001 -0.00017 0.00056 0.00040 3.13896 D116 -0.00058 0.00000 0.00013 0.00001 0.00015 -0.00044 D117 -0.00099 -0.00000 -0.00019 0.00004 -0.00015 -0.00114 D118 -3.13987 -0.00000 -0.00057 0.00072 0.00014 -3.13973 D119 3.13402 -0.00000 0.00005 -0.00031 -0.00026 3.13375 D120 -0.00487 -0.00000 -0.00033 0.00036 0.00003 -0.00484 D121 0.00288 0.00000 0.00018 -0.00014 0.00005 0.00292 D122 -3.14143 -0.00000 0.00057 -0.00081 -0.00024 3.14151 D123 -3.14115 0.00001 -0.00012 0.00041 0.00030 -3.14085 D124 -0.00227 0.00000 0.00027 -0.00026 0.00001 -0.00226 Item Value Threshold Converged? Maximum Force 0.000508 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.089700 0.000006 NO RMS Displacement 0.020735 0.000004 NO Predicted change in Energy=-1.692289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765029 -1.634931 2.630641 2 9 0 -3.564920 -1.014308 1.750500 3 9 0 -6.949537 -0.901475 -1.488165 4 8 0 -0.764966 0.270895 -1.202932 5 7 0 -2.139244 1.987378 0.762676 6 7 0 1.555804 -1.067985 0.260027 7 7 0 -1.859495 2.697797 -0.351547 8 7 0 -3.736943 3.477246 0.627411 9 7 0 8.611493 0.931956 -1.747282 10 6 0 -1.495122 -0.215741 -0.100145 11 6 0 -0.873715 -1.581983 0.312114 12 6 0 -1.377463 0.797847 1.066601 13 6 0 -2.968862 -0.416862 -0.466500 14 6 0 -0.807079 -2.540975 -0.877602 15 6 0 0.489952 -1.406339 0.918443 16 6 0 -3.933681 -0.800097 0.465942 17 6 0 -3.412408 -0.207167 -1.773402 18 6 0 2.656768 -0.965533 1.078838 19 6 0 -5.273509 -0.969507 0.154739 20 6 0 -4.746476 -0.365730 -2.137708 21 6 0 -3.264870 2.453787 1.322372 22 6 0 2.414675 -1.235957 2.403393 23 6 0 -5.656659 -0.744582 -1.160870 24 6 0 3.942987 -0.572435 0.491385 25 6 0 -2.846293 3.579148 -0.386911 26 6 0 5.142156 -0.657871 1.215922 27 6 0 3.979411 -0.096403 -0.828454 28 6 0 6.344368 -0.270200 0.645888 29 6 0 5.176083 0.292431 -1.410483 30 6 0 6.366106 0.208494 -0.673084 31 6 0 7.602947 0.607284 -1.266286 32 1 0 -1.532144 -2.002812 1.078771 33 1 0 -0.327194 1.071342 1.191446 34 1 0 -1.755130 0.389437 2.002511 35 1 0 -0.138105 -2.145711 -1.643531 36 1 0 -1.799728 -2.678287 -1.314535 37 1 0 -0.432220 -3.515826 -0.555101 38 1 0 -0.975990 1.221429 -1.278462 39 1 0 -2.679590 0.082794 -2.518171 40 1 0 -5.989307 -1.263803 0.913524 41 1 0 -5.080764 -0.200919 -3.156256 42 1 0 -3.688486 2.029308 2.221439 43 1 0 3.099187 -1.211680 3.239948 44 1 0 -2.914953 4.321106 -1.170305 45 1 0 5.142387 -1.041684 2.231025 46 1 0 3.052094 -0.033827 -1.387748 47 1 0 7.267990 -0.340744 1.211212 48 1 0 5.197014 0.662512 -2.430509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461869 0.000000 3 F 8.775936 4.685864 0.000000 4 O 4.546354 4.267816 6.301169 0.000000 5 N 5.004520 3.466767 6.045716 2.949334 0.000000 6 N 2.562530 5.333498 8.684741 3.052674 4.820920 7 N 5.878275 4.594214 6.336812 2.795122 1.350721 8 N 7.100355 4.633031 5.828346 4.739566 2.188754 9 N 9.344630 12.817467 15.670810 9.415482 11.090182 10 C 3.818320 2.889058 5.669874 1.409285 2.452160 11 C 2.839692 3.103836 6.373360 2.395903 3.813779 12 C 3.599292 2.921745 6.361017 2.409069 1.444876 13 C 5.001791 2.372196 4.138167 2.423324 2.824803 14 C 3.949710 4.104061 6.386747 2.830941 4.997115 15 C 1.749154 4.157884 7.835347 2.981303 4.295841 16 C 5.240300 1.353499 3.595025 3.738037 3.328374 17 C 6.235790 3.618373 3.615897 2.750078 3.587293 18 C 2.536703 6.258028 9.943576 4.294589 5.641044 19 C 6.560245 2.338319 2.347942 4.869171 4.351595 20 C 7.397615 4.115202 2.358475 4.139025 4.554888 21 C 5.888061 3.507279 5.721335 4.170335 1.340832 22 C 1.712354 6.019216 10.146161 5.038482 5.815498 23 C 7.510416 3.595024 1.342860 4.996161 4.851375 24 C 3.975516 7.625568 11.075828 5.074124 6.604526 25 C 7.023808 5.117107 6.174573 3.992787 2.086911 26 C 4.702692 8.730749 12.392759 6.450391 7.760255 27 C 4.966353 8.025614 10.978400 4.773285 6.656709 28 C 6.077068 9.998392 13.478895 7.365701 8.779633 29 C 6.285125 9.386400 12.184503 5.944712 7.817255 30 C 6.759059 10.295353 13.386663 7.151002 8.807203 31 C 8.183562 11.681259 14.632169 8.374911 10.046473 32 H 2.796541 2.358079 6.095101 3.311265 4.048469 33 H 3.253943 3.891702 7.411326 2.562304 2.075209 34 H 3.292995 2.304202 6.390081 3.356984 2.058677 35 H 4.398305 4.954046 6.925884 2.535166 5.184285 36 H 4.819852 3.908858 5.450481 3.127438 5.118448 37 H 3.888459 4.624629 7.083845 3.856120 5.910645 38 H 5.145000 4.568992 6.343025 0.976601 2.471049 39 H 6.428549 4.495441 4.501350 2.330455 3.831888 40 H 6.979060 2.576903 2.611787 5.841954 5.041421 41 H 8.349722 5.199581 2.601080 4.760693 5.366490 42 H 5.781686 3.082312 5.743266 4.833767 2.128357 43 H 2.449222 6.831378 11.109821 6.071975 6.619064 44 H 7.966419 6.117205 6.607137 4.585599 3.128006 45 H 4.435414 8.720599 12.651745 6.957855 8.022058 46 H 4.893021 7.388831 10.039697 3.833661 5.971565 47 H 6.780723 10.867220 14.482373 8.410147 9.701411 48 H 7.108866 9.852109 12.283028 6.099632 8.110017 6 7 8 9 10 6 N 0.000000 7 N 5.120489 0.000000 8 N 6.986219 2.256260 0.000000 9 N 7.603408 10.710176 12.829713 0.000000 10 C 3.188133 2.946978 4.381010 10.304074 0.000000 11 C 2.483841 4.441704 5.821794 10.026473 1.556509 12 C 3.568745 2.419362 3.597112 10.378591 1.550000 13 C 4.628650 3.308324 4.117118 11.728782 1.531853 14 C 3.007843 5.369269 6.860623 10.076066 2.546479 15 C 1.297704 4.896603 6.465350 8.861893 2.528946 16 C 5.499873 4.147987 4.284908 12.856117 2.570699 17 C 5.436815 3.587761 4.409549 12.077768 2.544769 18 C 1.375889 5.988541 7.798821 6.859021 4.380683 19 C 6.830834 5.035964 4.728431 14.143073 3.861261 20 C 6.779456 4.572770 4.840816 13.426532 3.839982 21 C 6.063855 2.199233 1.324120 12.360693 3.504560 22 C 2.315144 6.429048 7.950522 7.767143 4.753426 23 C 7.358203 5.188779 4.970622 14.378276 4.327031 24 C 2.449028 6.713699 8.683302 5.391640 5.481803 25 C 6.433725 1.323555 1.353696 11.838035 4.038450 26 C 3.734146 7.920896 9.812437 4.831608 6.780927 27 C 2.828893 6.490595 8.627435 4.833006 5.524056 28 C 4.869877 8.781074 10.755302 3.508889 7.875096 29 C 4.212808 7.510426 9.681843 3.510622 6.817639 30 C 5.063507 8.600032 10.698020 2.592115 7.893488 31 C 6.457871 9.733694 11.849720 1.163587 9.209349 32 H 3.328613 4.924296 5.924179 10.931277 2.141222 33 H 2.998322 2.715535 4.211045 9.410402 2.165374 34 H 4.015297 3.298638 3.918296 11.037307 2.203408 35 H 2.766650 5.300186 7.051698 9.275682 2.819276 36 H 4.041276 5.461978 6.739031 11.027903 2.762546 37 H 3.257084 6.378688 7.824485 10.148537 3.496756 38 H 3.744107 1.954333 4.042762 9.603302 1.929609 39 H 5.194346 3.493573 4.747102 11.349180 2.709047 40 H 7.575889 5.860889 5.256666 15.002820 4.724791 41 H 7.514441 5.161930 5.445262 13.811102 4.711355 42 H 6.398667 3.226817 2.154019 12.970907 3.903952 43 H 3.358959 7.264391 8.691608 7.736482 5.766783 44 H 7.146734 2.102257 2.149314 12.028225 4.872797 45 H 4.092567 8.347440 10.091323 5.635325 7.083294 46 H 2.454288 5.714823 7.904399 5.654106 4.729502 47 H 5.836326 9.746073 11.663037 3.489621 8.861570 48 H 4.846856 7.632745 9.853385 3.492572 7.140492 11 12 13 14 15 11 C 0.000000 12 C 2.546882 0.000000 13 C 2.520593 2.521601 0.000000 14 C 1.529552 3.905509 3.058458 0.000000 15 C 1.502689 2.892685 3.854936 2.489070 0.000000 16 C 3.162025 3.073836 1.395418 3.822487 4.487852 17 C 3.561525 3.635474 1.395958 3.610658 4.890037 18 C 3.664994 4.402803 5.859763 4.278775 2.217008 19 C 4.445007 4.374267 2.450051 4.846053 5.830228 20 C 4.741222 4.792887 2.440382 4.673158 6.151676 21 C 4.798509 2.523858 3.395336 5.985672 5.400224 22 C 3.912377 4.505961 6.155459 4.779927 2.436937 23 C 5.074197 5.064804 2.795318 5.179352 6.522445 24 C 4.924626 5.524104 6.979642 5.320940 3.577879 25 C 5.569288 3.464938 3.998681 6.469550 6.139182 26 C 6.153174 6.681829 8.287173 6.581969 4.721408 27 C 5.201988 5.752131 6.965070 5.374834 4.116298 28 C 7.343902 7.806689 9.380574 7.656412 5.969864 29 C 6.563598 7.024269 8.230087 6.641565 5.501775 30 C 7.522728 7.958436 9.358172 7.684790 6.298399 31 C 8.895955 9.280433 10.651370 8.988390 7.708593 32 H 1.094709 2.804954 2.639556 2.154700 2.114322 33 H 2.848165 1.092451 3.455712 4.190475 2.623196 34 H 2.742414 1.088742 2.866928 4.216772 3.072525 35 H 2.164129 4.188717 3.519589 1.091058 2.739496 36 H 2.169186 4.234575 2.683297 1.093213 3.441901 37 H 2.164884 4.704378 4.005743 1.093096 2.733435 38 H 3.224828 2.416593 2.704592 3.787467 3.725660 39 H 3.747423 3.880390 2.131358 3.616895 4.906509 40 H 5.160642 5.054003 3.427078 5.629812 6.480829 41 H 5.624606 5.704779 3.426594 5.378895 7.006361 42 H 4.960835 2.861988 3.704946 6.228487 5.564245 43 H 4.949069 5.366752 7.154768 5.829250 3.497910 44 H 6.419555 4.447581 4.790259 7.184495 6.982827 45 H 6.337793 6.873732 8.570846 6.878051 4.847782 46 H 4.549538 5.131909 6.103059 4.630255 3.710374 47 H 8.284709 8.721305 10.373700 8.626176 6.867532 48 H 7.029473 7.447942 8.467817 6.980186 6.136127 16 17 18 19 20 16 C 0.000000 17 C 2.374438 0.000000 18 C 6.620953 6.748725 0.000000 19 C 1.385889 2.786142 7.983938 0.000000 20 C 2.761939 1.391977 8.094070 2.428502 0.000000 21 C 3.430530 4.084882 6.842284 4.137262 4.702870 22 C 6.651715 7.242853 1.373384 8.014713 8.524142 23 C 2.370285 2.387608 8.612675 1.388604 1.387866 24 C 7.879998 7.704837 1.467646 9.231185 9.080838 25 C 4.592119 4.071735 7.286029 5.184113 4.715723 26 C 9.107881 9.073023 2.508107 10.474220 10.445919 27 C 8.049079 7.452797 2.478414 9.345882 8.827672 28 C 10.293272 10.052443 3.777476 11.649263 11.435225 29 C 9.364955 8.610661 3.758476 10.641258 9.970918 30 C 10.411544 9.849001 4.266938 11.728326 11.223384 31 C 11.750536 11.057058 5.695441 13.050237 12.418308 32 H 2.754897 3.859355 4.315430 3.989908 4.832981 33 H 4.127394 4.465809 3.614633 5.450308 5.716511 34 H 2.919266 4.166536 4.706800 4.199998 5.163317 35 H 4.546091 3.807344 4.076203 5.566830 4.964839 36 H 3.354319 2.986257 5.340610 4.140755 3.835214 37 H 4.547300 4.616600 4.326152 5.515948 5.571405 38 H 3.984652 2.867400 4.851453 5.032190 4.180185 39 H 3.355171 1.084334 6.520290 3.870426 2.148941 40 H 2.154287 3.869943 8.652798 1.083851 3.414847 41 H 3.846445 2.166965 8.853816 3.404492 1.084597 42 H 3.338775 4.586589 7.108929 3.971957 5.085048 43 H 7.571376 8.279105 2.219621 8.926320 9.549306 44 H 5.471913 4.595263 8.003204 5.942147 5.124137 45 H 9.249264 9.482424 2.740736 10.621067 10.832006 46 H 7.268039 6.478314 2.666160 8.518828 7.841575 47 H 11.235829 11.090386 4.655239 12.601614 12.472502 48 H 9.690111 8.678149 4.628055 10.907743 10.000801 21 22 23 24 25 21 C 0.000000 22 C 6.858575 0.000000 23 C 4.702840 8.836959 0.000000 24 C 7.861409 2.536093 9.742318 0.000000 25 C 2.088850 7.658251 5.214576 8.006332 0.000000 26 C 8.965033 3.030416 11.057624 1.403659 9.183502 27 C 7.975533 3.767203 9.663564 1.403535 7.764977 28 C 10.010753 4.411802 12.145536 2.425252 10.017604 29 C 9.131793 4.950453 10.885127 2.426030 8.729760 30 C 10.088552 5.212001 12.070343 2.799527 9.813842 31 C 11.323434 6.616815 13.328758 4.228055 10.899169 32 H 4.787792 4.233211 4.859090 5.689293 5.918909 33 H 3.249344 3.782894 6.101980 4.628880 3.889236 34 H 2.646401 4.493316 5.149262 5.973042 4.132097 35 H 6.303064 4.870517 5.714066 4.867070 6.456576 36 H 5.952991 5.802111 4.317261 6.377674 6.411808 37 H 6.869140 4.696307 5.944872 5.375976 7.496311 38 H 3.677229 5.575967 5.078158 5.526901 3.138747 39 H 4.551256 7.205028 3.374871 7.303785 4.098114 40 H 4.627114 8.535069 2.164106 9.965272 5.918094 41 H 5.513896 9.389495 2.146809 9.740195 5.191439 42 H 1.080719 6.924135 4.796684 8.246304 3.148775 43 H 7.590386 1.081189 9.810719 2.945374 8.453098 44 H 3.134129 8.488651 5.760055 8.587159 1.081167 45 H 9.150187 2.740048 11.323100 2.164510 9.592949 46 H 7.310062 4.027924 8.740653 2.148239 6.989008 47 H 10.897839 5.077142 13.146726 3.409909 10.964409 48 H 9.428482 5.891706 11.017900 3.411033 8.796468 26 27 28 29 30 26 C 0.000000 27 C 2.417994 0.000000 28 C 1.385836 2.792295 0.000000 29 C 2.793247 1.386352 2.431071 0.000000 30 C 2.411843 2.411103 1.403320 1.402483 0.000000 31 C 3.717185 3.717107 2.451613 2.451447 1.428529 32 H 6.809842 6.135890 8.076433 7.514308 8.386968 33 H 5.736250 4.898007 6.826940 6.137002 7.001518 34 H 7.020550 6.413686 8.238775 7.726555 8.552546 35 H 6.186380 4.670969 7.126110 5.851448 6.984899 36 H 7.659963 6.348295 8.715988 7.582632 8.684804 37 H 6.509846 5.588351 7.609113 6.832829 7.752530 38 H 6.869165 5.147347 7.714643 6.223220 7.436323 39 H 8.698950 6.872376 9.569101 7.936152 9.232809 40 H 11.152043 10.186886 12.376527 11.510378 12.543573 41 H 11.128020 9.355018 12.041377 10.416047 11.720265 42 H 9.285054 8.521570 10.412889 9.735923 10.620192 43 H 2.928670 4.309354 4.259898 5.310588 5.291642 44 H 9.767358 8.195334 10.493506 9.041724 10.163605 45 H 1.085240 3.406829 2.133684 3.878347 3.390322 46 H 3.396599 1.084731 3.876934 2.149021 3.398844 47 H 2.149364 3.877459 1.085194 3.413249 2.160006 48 H 3.878515 2.150601 3.413296 1.085288 2.159039 31 32 33 34 35 31 C 0.000000 32 H 9.785795 0.000000 33 H 8.315223 3.303789 0.000000 34 H 9.914943 2.574077 1.778152 0.000000 35 H 8.224669 3.061811 4.292117 4.726030 0.000000 36 H 9.960301 2.501156 4.744261 4.518375 1.775631 37 H 9.059234 2.483663 4.909537 4.852066 1.774373 38 H 8.600899 4.032565 2.558106 3.473335 3.488976 39 H 10.371734 4.313278 4.502471 4.624415 3.491471 40 H 13.892512 4.521033 6.131041 4.674115 6.446150 41 H 12.849191 5.811624 6.566398 6.166136 5.522720 42 H 11.903060 4.713119 3.643744 2.544597 6.706264 43 H 6.625604 5.171634 4.598764 5.259203 5.933029 44 H 11.154726 6.852914 4.778633 5.183625 7.053690 45 H 4.583081 6.841113 5.954991 7.048125 6.641886 46 H 4.597394 5.565596 4.392406 5.897662 3.834430 47 H 2.673752 8.956694 7.725361 9.087135 8.139884 48 H 2.673382 8.043666 6.618351 8.249761 6.080210 36 37 38 39 40 36 H 0.000000 37 H 1.774342 0.000000 38 H 3.985930 4.822916 0.000000 39 H 3.137908 4.674867 2.394915 0.000000 40 H 4.951524 6.173304 6.009537 4.954198 0.000000 41 H 4.504941 6.274040 4.732690 2.500657 4.303287 42 H 6.183201 7.004352 4.501068 5.222134 4.224807 43 H 6.847891 5.672946 6.553099 8.259894 9.381668 44 H 7.089149 8.243782 3.657769 4.453698 6.707101 45 H 7.965075 6.705231 7.407612 9.219687 11.211590 46 H 5.526184 4.995804 4.220553 5.843257 9.410400 47 H 9.698815 8.514355 8.752260 10.632122 13.292727 48 H 7.833309 7.256992 6.304410 7.898395 11.833302 41 42 43 44 45 41 H 0.000000 42 H 5.985980 0.000000 43 H 10.432864 7.590380 0.000000 44 H 5.392907 4.165888 9.286115 0.000000 45 H 11.586307 9.349620 2.285058 10.259107 0.000000 46 H 8.324598 7.919481 4.775471 7.390425 4.298909 47 H 13.099086 11.255314 4.717332 11.449751 2.459578 48 H 10.339485 10.122296 6.329893 8.987627 4.963584 46 47 48 46 H 0.000000 47 H 4.962113 0.000000 48 H 2.484536 4.307852 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866349 0.0628339 0.0601905 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4625556502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.4082535519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000703 -0.000024 -0.002633 Rot= 1.000000 -0.000071 0.000087 -0.000020 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3483. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3377 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3483. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 811 242. Error on total polarization charges = 0.01039 SCF Done: E(RAPFD) = -1794.26256548 A.U. after 9 cycles NFock= 9 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 -0.000035500 0.000001184 -0.000049139 2 9 0.000152414 0.000137337 0.000045713 3 9 0.000090877 0.000030467 0.000041799 4 8 -0.000064679 0.000377196 0.000056642 5 7 0.000019149 -0.000107554 0.000093189 6 7 -0.000031894 -0.000175273 0.000185348 7 7 -0.000142533 -0.000036646 0.000006011 8 7 0.000412246 -0.000308885 -0.000083825 9 7 -0.000155829 -0.000019845 -0.000022223 10 6 0.000029134 -0.000050692 0.000075725 11 6 0.000024852 0.000111486 -0.000163402 12 6 -0.000193252 0.000024624 -0.000019686 13 6 -0.000053160 0.000006044 -0.000010310 14 6 -0.000009233 -0.000102581 -0.000087781 15 6 -0.000012969 0.000136271 0.000021087 16 6 0.000006171 0.000012679 0.000017224 17 6 -0.000023733 0.000055899 0.000003285 18 6 -0.000075961 0.000086053 0.000024738 19 6 0.000075154 0.000020012 0.000011581 20 6 -0.000000007 -0.000031097 0.000047346 21 6 -0.000088804 -0.000140208 0.000298578 22 6 0.000114640 -0.000010580 0.000002111 23 6 -0.000128753 -0.000034046 -0.000114551 24 6 0.000097140 -0.000057904 0.000023988 25 6 0.000041603 0.000372575 -0.000372189 26 6 0.000023322 0.000058291 -0.000077788 27 6 0.000007351 0.000046356 -0.000123257 28 6 -0.000126663 -0.000040504 0.000030420 29 6 -0.000017900 -0.000060215 0.000148410 30 6 -0.000044823 0.000045683 -0.000158215 31 6 0.000239014 0.000016399 0.000083959 32 1 0.000006430 -0.000047325 0.000020330 33 1 0.000026432 -0.000041647 0.000036001 34 1 -0.000129563 -0.000110074 0.000043730 35 1 -0.000001185 0.000019310 0.000040166 36 1 0.000018088 -0.000022717 -0.000001479 37 1 0.000011190 -0.000003945 -0.000024319 38 1 -0.000078859 -0.000154969 -0.000093881 39 1 0.000019659 -0.000005978 0.000027463 40 1 -0.000003172 -0.000004029 -0.000003850 41 1 -0.000013263 0.000002381 0.000003438 42 1 -0.000027970 -0.000029104 0.000037144 43 1 0.000033101 -0.000004496 -0.000013634 44 1 0.000003616 0.000040144 -0.000039842 45 1 -0.000010811 -0.000013321 0.000042985 46 1 -0.000019808 -0.000009875 0.000022890 47 1 0.000028569 0.000007298 -0.000005766 48 1 0.000010171 0.000015820 -0.000026166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412246 RMS 0.000101453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451767 RMS 0.000092685 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= -6.40D-06 DEPred=-1.69D-05 R= 3.78D-01 Trust test= 3.78D-01 RLast= 5.48D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00247 0.00377 0.00540 0.00681 0.00745 Eigenvalues --- 0.01007 0.01186 0.01281 0.01467 0.01679 Eigenvalues --- 0.01695 0.01719 0.01769 0.01800 0.01879 Eigenvalues --- 0.01983 0.02055 0.02063 0.02123 0.02131 Eigenvalues --- 0.02165 0.02167 0.02172 0.02180 0.02189 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02241 Eigenvalues --- 0.02249 0.02260 0.02349 0.02394 0.02484 Eigenvalues --- 0.02509 0.02564 0.02627 0.03915 0.04806 Eigenvalues --- 0.04922 0.05459 0.05507 0.05633 0.05676 Eigenvalues --- 0.05937 0.06408 0.07390 0.09130 0.12593 Eigenvalues --- 0.14661 0.15665 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.16035 0.16820 Eigenvalues --- 0.17090 0.18441 0.20015 0.21903 0.22312 Eigenvalues --- 0.22504 0.22575 0.22702 0.23411 0.23653 Eigenvalues --- 0.24046 0.24176 0.24615 0.24746 0.24884 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25327 Eigenvalues --- 0.26389 0.27559 0.28169 0.29204 0.29277 Eigenvalues --- 0.29745 0.32094 0.32906 0.34006 0.34306 Eigenvalues --- 0.34440 0.34454 0.34501 0.34806 0.35258 Eigenvalues --- 0.35285 0.35345 0.35351 0.35427 0.35445 Eigenvalues --- 0.35543 0.35698 0.35873 0.35882 0.35984 Eigenvalues --- 0.36873 0.39424 0.40860 0.41512 0.42263 Eigenvalues --- 0.42766 0.43058 0.43766 0.44973 0.45423 Eigenvalues --- 0.46381 0.46622 0.47025 0.47388 0.47527 Eigenvalues --- 0.47717 0.47899 0.48053 0.49013 0.51958 Eigenvalues --- 0.52567 0.52761 0.55006 0.56205 0.59894 Eigenvalues --- 0.61318 0.65082 1.25728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.19724980D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73429 -0.03335 -0.12957 0.17479 0.25385 Iteration 1 RMS(Cart)= 0.00754376 RMS(Int)= 0.00001070 Iteration 2 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00000 0.00186 -0.00183 0.00003 3.30545 R2 3.23588 0.00010 0.00165 -0.00158 0.00008 3.23596 R3 2.55774 0.00006 0.00179 -0.00175 0.00004 2.55778 R4 2.53764 -0.00010 -0.00217 0.00211 -0.00005 2.53758 R5 2.66316 0.00003 -0.00231 0.00233 0.00001 2.66318 R6 1.84551 -0.00013 -0.00020 0.00016 -0.00004 1.84547 R7 2.55249 0.00023 -0.00032 0.00043 0.00012 2.55261 R8 2.73042 -0.00027 -0.00126 0.00112 -0.00014 2.73028 R9 2.53381 -0.00014 0.00142 -0.00147 -0.00005 2.53375 R10 2.45230 -0.00013 -0.00178 0.00173 -0.00005 2.45225 R11 2.60005 -0.00004 -0.00080 0.00080 0.00000 2.60005 R12 2.50116 -0.00010 0.00029 -0.00033 -0.00004 2.50112 R13 2.50222 0.00007 -0.00210 0.00214 0.00004 2.50226 R14 2.55811 0.00006 -0.00075 0.00078 0.00003 2.55814 R15 2.19886 -0.00013 -0.00046 0.00044 -0.00002 2.19884 R16 2.94138 0.00003 0.00043 -0.00034 0.00009 2.94146 R17 2.92908 -0.00025 -0.00025 0.00007 -0.00018 2.92890 R18 2.89478 -0.00016 -0.00021 0.00010 -0.00011 2.89467 R19 2.89043 0.00012 -0.00002 0.00012 0.00010 2.89053 R20 2.83967 0.00008 -0.00049 0.00055 0.00006 2.83973 R21 2.06870 0.00003 0.00081 -0.00080 0.00000 2.06871 R22 2.06443 0.00002 0.00021 -0.00021 0.00001 2.06444 R23 2.05742 0.00012 0.00015 -0.00007 0.00008 2.05750 R24 2.63696 -0.00020 -0.00069 0.00059 -0.00011 2.63685 R25 2.63798 -0.00005 -0.00023 0.00023 -0.00000 2.63797 R26 2.06180 -0.00002 -0.00020 0.00018 -0.00002 2.06178 R27 2.06587 -0.00001 0.00009 -0.00010 -0.00001 2.06587 R28 2.06565 0.00000 0.00006 -0.00006 -0.00000 2.06565 R29 2.61895 -0.00004 -0.00033 0.00031 -0.00003 2.61892 R30 2.63046 0.00002 -0.00042 0.00043 0.00001 2.63046 R31 2.04909 -0.00001 0.00017 -0.00018 -0.00001 2.04909 R32 2.59532 -0.00005 -0.00020 0.00017 -0.00003 2.59529 R33 2.77345 0.00004 0.00003 -0.00000 0.00003 2.77348 R34 2.62408 0.00007 0.00032 -0.00028 0.00005 2.62413 R35 2.04818 -0.00000 -0.00007 0.00007 0.00000 2.04818 R36 2.62269 0.00001 0.00018 -0.00016 0.00002 2.62271 R37 2.04959 0.00000 -0.00002 0.00002 0.00001 2.04960 R38 2.04226 0.00005 0.00013 -0.00010 0.00003 2.04230 R39 2.04315 0.00001 -0.00013 0.00014 0.00001 2.04316 R40 2.65253 -0.00006 -0.00092 0.00090 -0.00002 2.65251 R41 2.65230 0.00004 -0.00047 0.00052 0.00005 2.65235 R42 2.04311 0.00006 -0.00009 0.00014 0.00004 2.04315 R43 2.61885 -0.00007 -0.00005 0.00001 -0.00004 2.61881 R44 2.05081 0.00005 0.00044 -0.00041 0.00003 2.05083 R45 2.61983 -0.00003 -0.00000 -0.00003 -0.00003 2.61980 R46 2.04985 0.00000 0.00027 -0.00028 -0.00001 2.04984 R47 2.65189 0.00002 -0.00055 0.00057 0.00003 2.65192 R48 2.05072 0.00002 0.00014 -0.00012 0.00002 2.05073 R49 2.65031 -0.00003 -0.00048 0.00047 -0.00001 2.65030 R50 2.05090 0.00003 0.00015 -0.00012 0.00002 2.05092 R51 2.69953 0.00004 0.00076 -0.00075 0.00001 2.69954 A1 1.56194 0.00005 -0.00104 0.00110 0.00006 1.56200 A2 1.85945 0.00003 0.00102 -0.00089 0.00013 1.85957 A3 2.09131 -0.00027 -0.00077 0.00059 -0.00018 2.09113 A4 1.91267 0.00008 -0.00058 0.00063 0.00005 1.91272 A5 2.26683 0.00018 0.00122 -0.00109 0.00013 2.26697 A6 1.95486 0.00014 0.00121 -0.00109 0.00011 1.95497 A7 1.79042 0.00018 -0.00044 0.00068 0.00024 1.79066 A8 1.78942 0.00044 -0.00001 0.00049 0.00048 1.78989 A9 1.87917 0.00004 0.00030 -0.00002 0.00029 1.87946 A10 1.90064 0.00005 -0.00043 0.00057 0.00013 1.90077 A11 1.93547 0.00002 0.00001 0.00015 0.00016 1.93563 A12 1.92231 -0.00004 0.00028 -0.00040 -0.00012 1.92219 A13 1.90942 0.00011 -0.00199 0.00207 0.00008 1.90949 A14 1.91655 -0.00017 0.00181 -0.00233 -0.00053 1.91603 A15 1.94090 0.00008 -0.00118 0.00132 0.00014 1.94104 A16 1.94611 -0.00006 -0.00088 0.00088 -0.00000 1.94611 A17 1.85750 -0.00000 -0.00023 0.00022 -0.00002 1.85748 A18 1.92580 0.00001 -0.00036 0.00041 0.00005 1.92586 A19 1.90701 -0.00001 0.00205 -0.00206 -0.00002 1.90699 A20 1.88407 -0.00001 0.00075 -0.00092 -0.00017 1.88390 A21 1.91772 -0.00028 0.00058 -0.00084 -0.00026 1.91745 A22 1.90160 -0.00000 0.00021 -0.00037 -0.00015 1.90145 A23 1.88258 0.00022 0.00110 -0.00076 0.00034 1.88293 A24 1.89939 0.00008 -0.00232 0.00231 -0.00001 1.89938 A25 1.95567 -0.00000 0.00000 -0.00003 -0.00003 1.95564 A26 1.90622 -0.00001 0.00047 -0.00036 0.00012 1.90633 A27 2.14294 -0.00045 0.00137 -0.00179 -0.00042 2.14252 A28 2.10582 0.00033 -0.00130 0.00161 0.00032 2.10614 A29 2.03438 0.00012 -0.00005 0.00014 0.00009 2.03447 A30 1.92368 -0.00007 -0.00283 0.00272 -0.00010 1.92358 A31 1.92844 0.00004 0.00016 -0.00010 0.00007 1.92851 A32 1.92262 0.00003 0.00065 -0.00061 0.00003 1.92265 A33 1.89829 0.00002 0.00085 -0.00083 0.00002 1.89831 A34 1.89646 0.00000 0.00051 -0.00052 -0.00002 1.89644 A35 1.89367 -0.00002 0.00072 -0.00073 -0.00001 1.89366 A36 1.98402 -0.00010 -0.00005 -0.00006 -0.00011 1.98391 A37 2.12047 0.00010 0.00081 -0.00072 0.00010 2.12057 A38 2.17865 -0.00000 -0.00082 0.00082 0.00001 2.17866 A39 2.08205 -0.00020 0.00001 -0.00021 -0.00019 2.08185 A40 2.04560 0.00021 -0.00011 0.00031 0.00020 2.04580 A41 2.15551 -0.00001 0.00011 -0.00012 -0.00001 2.15550 A42 2.13226 -0.00008 -0.00016 0.00008 -0.00008 2.13219 A43 2.05835 0.00000 -0.00253 0.00251 -0.00002 2.05833 A44 2.09256 0.00007 0.00269 -0.00260 0.00009 2.09265 A45 2.00231 -0.00001 -0.00050 0.00049 -0.00001 2.00230 A46 2.07488 -0.00001 -0.00131 0.00132 0.00001 2.07489 A47 2.20590 0.00002 0.00180 -0.00180 0.00000 2.20590 A48 2.04846 -0.00002 0.00055 -0.00057 -0.00001 2.04844 A49 2.11117 0.00001 0.00045 -0.00043 0.00002 2.11119 A50 2.12355 0.00000 -0.00100 0.00100 -0.00000 2.12355 A51 2.06624 0.00000 0.00078 -0.00076 0.00002 2.06625 A52 2.12218 0.00001 0.00075 -0.00073 0.00001 2.12219 A53 2.09477 -0.00001 -0.00153 0.00149 -0.00003 2.09474 A54 1.92738 -0.00031 0.00048 -0.00080 -0.00032 1.92707 A55 2.14088 0.00016 -0.00030 0.00044 0.00014 2.14101 A56 2.21489 0.00015 -0.00016 0.00034 0.00018 2.21507 A57 1.92164 -0.00007 0.00038 -0.00044 -0.00006 1.92158 A58 2.10886 0.00007 0.00088 -0.00079 0.00008 2.10894 A59 2.25261 0.00001 -0.00126 0.00124 -0.00002 2.25259 A60 2.06877 -0.00000 0.00045 -0.00045 -0.00001 2.06877 A61 2.08489 0.00002 0.00078 -0.00077 0.00001 2.08491 A62 2.12952 -0.00002 -0.00123 0.00123 -0.00001 2.12951 A63 2.12445 -0.00000 0.00110 -0.00113 -0.00003 2.12441 A64 2.08287 -0.00001 -0.00134 0.00135 0.00001 2.08288 A65 2.07587 0.00001 0.00024 -0.00022 0.00002 2.07589 A66 2.00467 -0.00040 0.00054 -0.00100 -0.00045 2.00422 A67 2.12197 0.00019 0.00001 0.00021 0.00021 2.12218 A68 2.15652 0.00021 -0.00055 0.00080 0.00024 2.15677 A69 2.10804 -0.00000 -0.00003 0.00002 -0.00001 2.10803 A70 2.09963 -0.00001 -0.00075 0.00074 -0.00001 2.09962 A71 2.07544 0.00001 0.00077 -0.00075 0.00002 2.07546 A72 2.10868 -0.00004 -0.00093 0.00090 -0.00003 2.10865 A73 2.07401 -0.00002 -0.00167 0.00165 -0.00002 2.07398 A74 2.10049 0.00005 0.00260 -0.00254 0.00006 2.10055 A75 2.08917 0.00003 0.00069 -0.00067 0.00002 2.08919 A76 2.10119 0.00000 0.00114 -0.00113 0.00001 2.10120 A77 2.09280 -0.00004 -0.00183 0.00180 -0.00003 2.09278 A78 2.08851 0.00004 0.00145 -0.00142 0.00003 2.08854 A79 2.10235 -0.00001 0.00035 -0.00035 -0.00000 2.10234 A80 2.09233 -0.00003 -0.00179 0.00177 -0.00002 2.09230 A81 2.09607 -0.00004 -0.00142 0.00140 -0.00002 2.09605 A82 2.09316 -0.00002 0.00022 -0.00024 -0.00002 2.09314 A83 2.09395 0.00006 0.00120 -0.00116 0.00004 2.09399 A84 3.13952 0.00019 0.00064 0.00144 0.00208 3.14160 A85 3.14112 0.00001 -0.00018 0.00029 0.00010 3.14123 D1 0.00462 0.00002 -0.00021 0.00042 0.00021 0.00483 D2 -3.12637 -0.00000 0.00370 -0.00380 -0.00011 -3.12647 D3 -0.00438 -0.00000 0.00032 -0.00031 0.00000 -0.00438 D4 3.12530 0.00000 -0.00024 0.00026 0.00002 3.12532 D5 -2.84936 -0.00004 0.00383 -0.00471 -0.00088 -2.85024 D6 -0.76533 -0.00003 0.00409 -0.00487 -0.00078 -0.76611 D7 1.34545 -0.00020 0.00606 -0.00730 -0.00124 1.34421 D8 3.00274 0.00005 -0.00028 0.00044 0.00015 3.00289 D9 0.01330 0.00003 0.00037 -0.00024 0.00013 0.01343 D10 -1.01514 0.00002 -0.00202 0.00216 0.00014 -1.01500 D11 1.06430 -0.00005 -0.00438 0.00425 -0.00013 1.06417 D12 3.13159 0.00006 -0.00307 0.00319 0.00012 3.13171 D13 1.93928 0.00002 -0.00307 0.00321 0.00014 1.93943 D14 -2.26446 -0.00005 -0.00542 0.00530 -0.00013 -2.26459 D15 -0.19717 0.00006 -0.00412 0.00424 0.00012 -0.19705 D16 -0.02075 -0.00001 -0.00029 0.00024 -0.00005 -0.02080 D17 3.12984 -0.00002 -0.00271 0.00263 -0.00009 3.12976 D18 -2.99014 0.00002 0.00072 -0.00075 -0.00003 -2.99017 D19 0.16045 0.00001 -0.00171 0.00164 -0.00007 0.16038 D20 -0.00344 -0.00003 0.00003 -0.00039 -0.00036 -0.00380 D21 3.12714 -0.00001 -0.00401 0.00398 -0.00003 3.12711 D22 -0.00007 0.00003 0.00023 0.00014 0.00037 0.00030 D23 -3.12738 0.00001 0.00078 -0.00065 0.00013 -3.12725 D24 -0.00193 -0.00003 -0.00038 0.00021 -0.00018 -0.00211 D25 3.13220 -0.00001 -0.00072 0.00069 -0.00003 3.13217 D26 0.01805 0.00000 0.00005 -0.00010 -0.00005 0.01800 D27 -3.13302 0.00001 0.00261 -0.00262 -0.00001 -3.13303 D28 -0.00995 0.00002 0.00022 -0.00007 0.00015 -0.00981 D29 3.13926 -0.00000 0.00056 -0.00056 -0.00000 3.13926 D30 -0.93917 0.00001 0.00767 -0.00571 0.00197 -0.93720 D31 1.21831 0.00004 0.00571 -0.00357 0.00214 1.22045 D32 -3.01441 -0.00001 0.00600 -0.00408 0.00192 -3.01249 D33 -3.00935 -0.00005 0.00786 -0.00616 0.00170 -3.00765 D34 -0.85188 -0.00002 0.00590 -0.00402 0.00187 -0.85000 D35 1.19859 -0.00007 0.00618 -0.00453 0.00166 1.20025 D36 1.16567 0.00012 0.00671 -0.00434 0.00238 1.16805 D37 -2.96004 0.00014 0.00475 -0.00221 0.00255 -2.95749 D38 -0.90957 0.00009 0.00504 -0.00271 0.00233 -0.90724 D39 1.24372 -0.00021 -0.00483 -0.00378 -0.00862 1.23510 D40 -0.83707 -0.00009 -0.00403 -0.00424 -0.00827 -0.84534 D41 -2.94693 -0.00012 -0.00306 -0.00533 -0.00838 -2.95531 D42 -2.98249 -0.00016 -0.00456 -0.00370 -0.00826 -2.99075 D43 1.21990 -0.00003 -0.00376 -0.00415 -0.00791 1.21200 D44 -0.88995 -0.00007 -0.00278 -0.00524 -0.00802 -0.89798 D45 -0.87861 -0.00016 -0.00570 -0.00287 -0.00857 -0.88719 D46 -2.95941 -0.00003 -0.00490 -0.00332 -0.00822 -2.96763 D47 1.21392 -0.00007 -0.00392 -0.00441 -0.00834 1.20558 D48 -3.06017 0.00015 -0.00351 0.00945 0.00595 -3.05423 D49 0.07067 0.00012 0.00011 0.00519 0.00530 0.07597 D50 1.15284 0.00003 -0.00264 0.00808 0.00545 1.15829 D51 -1.99950 -0.00001 0.00098 0.00382 0.00480 -1.99470 D52 -0.95882 0.00012 -0.00285 0.00873 0.00587 -0.95295 D53 2.17202 0.00008 0.00076 0.00447 0.00523 2.17725 D54 1.11619 -0.00001 0.00087 -0.00096 -0.00008 1.11611 D55 -0.98235 -0.00001 0.00154 -0.00163 -0.00009 -0.98244 D56 -3.07445 -0.00003 0.00012 -0.00026 -0.00014 -3.07460 D57 -1.05282 -0.00000 0.00310 -0.00332 -0.00022 -1.05304 D58 3.13182 -0.00000 0.00377 -0.00399 -0.00022 3.13160 D59 1.03972 -0.00002 0.00235 -0.00263 -0.00028 1.03944 D60 -3.12167 0.00002 0.00115 -0.00118 -0.00003 -3.12171 D61 1.06297 0.00002 0.00181 -0.00185 -0.00004 1.06293 D62 -1.02913 0.00000 0.00039 -0.00049 -0.00009 -1.02923 D63 1.88510 -0.00006 0.00167 -0.00227 -0.00060 1.88450 D64 -1.24466 -0.00008 0.00602 -0.00697 -0.00095 -1.24561 D65 -2.23207 0.00001 -0.00073 0.00036 -0.00038 -2.23245 D66 0.92135 -0.00001 0.00362 -0.00434 -0.00073 0.92062 D67 -0.14926 -0.00001 0.00200 -0.00247 -0.00047 -0.14972 D68 3.00417 -0.00003 0.00635 -0.00717 -0.00082 3.00335 D69 -0.00696 0.00006 0.00134 -0.00088 0.00046 -0.00651 D70 3.12651 -0.00000 0.00251 -0.00267 -0.00017 3.12635 D71 -3.13821 0.00009 -0.00213 0.00320 0.00107 -3.13714 D72 -0.00474 0.00003 -0.00097 0.00142 0.00045 -0.00429 D73 -3.12848 -0.00000 -0.00267 0.00272 0.00004 -3.12843 D74 0.01938 0.00002 -0.00302 0.00332 0.00030 0.01969 D75 0.00301 -0.00004 0.00073 -0.00130 -0.00056 0.00244 D76 -3.13232 -0.00002 0.00039 -0.00069 -0.00030 -3.13262 D77 3.13651 -0.00006 0.00159 -0.00227 -0.00068 3.13584 D78 -0.00262 -0.00005 0.00137 -0.00190 -0.00053 -0.00315 D79 0.00288 -0.00000 0.00045 -0.00051 -0.00006 0.00282 D80 -3.13626 0.00001 0.00023 -0.00015 0.00008 -3.13617 D81 0.00040 0.00002 -0.00001 0.00031 0.00030 0.00070 D82 -3.14091 0.00001 -0.00066 0.00083 0.00018 -3.14073 D83 3.13561 0.00000 0.00032 -0.00029 0.00003 3.13564 D84 -0.00570 -0.00001 -0.00032 0.00023 -0.00009 -0.00579 D85 0.00353 -0.00002 -0.00038 0.00017 -0.00020 0.00333 D86 -3.12489 -0.00002 0.00022 -0.00045 -0.00022 -3.12511 D87 3.12959 0.00000 -0.00101 0.00106 0.00005 3.12964 D88 0.00117 0.00000 -0.00041 0.00044 0.00003 0.00120 D89 -2.95806 -0.00001 0.00129 -0.00149 -0.00021 -2.95826 D90 0.18504 -0.00000 0.00202 -0.00207 -0.00005 0.18499 D91 0.19965 -0.00003 0.00194 -0.00241 -0.00047 0.19918 D92 -2.94044 -0.00002 0.00267 -0.00298 -0.00031 -2.94075 D93 -3.14113 0.00001 -0.00018 0.00031 0.00013 -3.14100 D94 0.00086 -0.00002 0.00034 -0.00057 -0.00023 0.00063 D95 -0.00201 -0.00000 0.00004 -0.00006 -0.00002 -0.00203 D96 3.13998 -0.00003 0.00056 -0.00094 -0.00038 3.13960 D97 3.13957 -0.00002 -0.00002 -0.00022 -0.00024 3.13932 D98 -0.00243 0.00001 -0.00055 0.00067 0.00012 -0.00231 D99 -0.00231 -0.00001 0.00061 -0.00073 -0.00012 -0.00243 D100 3.13888 0.00002 0.00008 0.00016 0.00024 3.13912 D101 -3.13155 0.00001 0.00112 -0.00103 0.00009 -3.13145 D102 0.02318 0.00000 0.00193 -0.00187 0.00006 0.02324 D103 0.00855 -0.00001 0.00039 -0.00045 -0.00006 0.00848 D104 -3.11991 -0.00001 0.00120 -0.00129 -0.00010 -3.12001 D105 3.13340 -0.00001 -0.00127 0.00118 -0.00010 3.13331 D106 -0.00454 -0.00001 -0.00158 0.00149 -0.00009 -0.00463 D107 -0.00673 0.00000 -0.00056 0.00062 0.00006 -0.00667 D108 3.13851 0.00001 -0.00086 0.00093 0.00007 3.13858 D109 -0.00467 0.00000 0.00013 -0.00010 0.00004 -0.00463 D110 -3.13952 -0.00000 0.00020 -0.00022 -0.00002 -3.13954 D111 3.12397 0.00001 -0.00068 0.00075 0.00007 3.12404 D112 -0.01088 0.00000 -0.00061 0.00062 0.00001 -0.01087 D113 0.00107 -0.00000 0.00021 -0.00024 -0.00003 0.00104 D114 -3.13833 0.00000 0.00010 -0.00008 0.00002 -3.13831 D115 3.13896 -0.00000 0.00051 -0.00055 -0.00004 3.13892 D116 -0.00044 0.00000 0.00040 -0.00039 0.00001 -0.00043 D117 -0.00114 -0.00000 -0.00048 0.00048 -0.00000 -0.00114 D118 -3.13973 -0.00000 -0.00043 0.00037 -0.00005 -3.13978 D119 3.13375 0.00000 -0.00054 0.00059 0.00005 3.13381 D120 -0.00484 0.00000 -0.00049 0.00049 0.00000 -0.00484 D121 0.00292 -0.00000 0.00031 -0.00031 -0.00001 0.00292 D122 3.14151 0.00000 0.00025 -0.00020 0.00005 3.14156 D123 -3.14085 -0.00000 0.00042 -0.00047 -0.00005 -3.14090 D124 -0.00226 -0.00000 0.00037 -0.00036 0.00001 -0.00226 Item Value Threshold Converged? Maximum Force 0.000452 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.052723 0.000006 NO RMS Displacement 0.007546 0.000004 NO Predicted change in Energy=-8.519006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763154 -1.640817 2.627432 2 9 0 -3.564788 -1.007602 1.754952 3 9 0 -6.954142 -0.904409 -1.479273 4 8 0 -0.769324 0.270750 -1.204137 5 7 0 -2.132994 1.986896 0.761264 6 7 0 1.554597 -1.068937 0.258329 7 7 0 -1.844492 2.696647 -0.351226 8 7 0 -3.721444 3.485723 0.620179 9 7 0 8.608319 0.941927 -1.743732 10 6 0 -1.497409 -0.218468 -0.101113 11 6 0 -0.874541 -1.585017 0.308085 12 6 0 -1.379048 0.793004 1.067271 13 6 0 -2.971631 -0.419718 -0.465199 14 6 0 -0.806296 -2.541252 -0.883823 15 6 0 0.488645 -1.409222 0.915532 16 6 0 -3.935372 -0.798622 0.470038 17 6 0 -3.416886 -0.213940 -1.772141 18 6 0 2.655056 -0.966824 1.077862 19 6 0 -5.275784 -0.968022 0.161419 20 6 0 -4.751601 -0.372820 -2.133949 21 6 0 -3.258368 2.459081 1.316538 22 6 0 2.412608 -1.239969 2.401778 23 6 0 -5.660657 -0.747578 -1.154471 24 6 0 3.941220 -0.571537 0.491719 25 6 0 -2.825966 3.583737 -0.390289 26 6 0 5.140031 -0.656852 1.216839 27 6 0 3.977897 -0.093303 -0.827346 28 6 0 6.342152 -0.267016 0.648139 29 6 0 5.174504 0.297708 -1.408013 30 6 0 6.364183 0.213829 -0.670060 31 6 0 7.600974 0.614913 -1.261831 32 1 0 -1.532732 -2.008411 1.073536 33 1 0 -0.327847 1.060781 1.196616 34 1 0 -1.762721 0.385461 2.001161 35 1 0 -0.137544 -2.143324 -1.648551 36 1 0 -1.798591 -2.678868 -1.321450 37 1 0 -0.430266 -3.516354 -0.563455 38 1 0 -0.981790 1.221053 -1.278229 39 1 0 -2.684880 0.072896 -2.518911 40 1 0 -5.990760 -1.258792 0.922338 41 1 0 -5.087287 -0.211247 -3.152560 42 1 0 -3.688322 2.036276 2.213403 43 1 0 3.096749 -1.216686 3.238672 44 1 0 -2.887053 4.326727 -1.173361 45 1 0 5.140037 -1.042245 2.231359 46 1 0 3.050820 -0.030779 -1.387039 47 1 0 7.265523 -0.337455 1.213901 48 1 0 5.195661 0.669500 -2.427424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.460187 0.000000 3 F 8.772911 4.685998 0.000000 4 O 4.547911 4.266733 6.301482 0.000000 5 N 5.003055 3.464746 6.051704 2.944070 0.000000 6 N 2.562435 5.334017 8.685906 3.055189 4.815535 7 N 5.872463 4.595309 6.352056 2.787188 1.350783 8 N 7.100852 4.637048 5.842199 4.730665 2.188507 9 N 9.344744 12.815069 15.673834 9.417103 11.078933 10 C 3.818138 2.888212 5.669724 1.409292 2.451793 11 C 2.839811 3.108740 6.373337 2.396197 3.814137 12 C 3.598141 2.914197 6.359855 2.409109 1.444801 13 C 5.000407 2.372028 4.138075 2.423413 2.828306 14 C 3.950046 4.113939 6.389822 2.830429 4.997055 15 C 1.749169 4.158875 7.834858 2.982916 4.293065 16 C 5.238300 1.353517 3.594993 3.737684 3.330539 17 C 6.234176 3.618309 3.615895 2.750844 3.593076 18 C 2.536676 6.256723 9.943818 4.297149 5.634724 19 C 6.557641 2.338466 2.347935 4.869033 4.355282 20 C 7.395342 4.115219 2.358469 4.139718 4.561537 21 C 5.890692 3.507705 5.726113 4.163884 1.340804 22 C 1.712395 6.016780 10.144513 5.040792 5.810889 23 C 7.507730 3.595138 1.342831 4.996458 4.857139 24 C 3.975516 7.624045 11.077207 5.076869 6.596537 25 C 7.020284 5.121358 6.194447 3.983466 2.087147 26 C 4.702660 8.728486 12.393519 6.453065 7.752021 27 C 4.966372 8.024730 10.981456 4.776046 6.647849 28 C 6.077018 9.996047 13.480489 7.368392 8.770462 29 C 6.285117 9.385276 12.188282 5.947385 7.807601 30 C 6.759045 10.293544 13.389662 7.153698 8.797413 31 C 8.183548 11.679374 14.635812 8.377569 10.036203 32 H 2.796571 2.365417 6.093221 3.311369 4.052198 33 H 3.245943 3.881718 7.411486 2.565670 2.075036 34 H 3.298192 2.291002 6.381852 3.357668 2.058893 35 H 4.398613 4.961825 6.930337 2.534641 5.181481 36 H 4.820140 3.921331 5.454660 3.126244 5.120437 37 H 3.888914 4.636171 7.086743 3.855852 5.911000 38 H 5.146777 4.564972 6.342475 0.976579 2.464004 39 H 6.427332 4.495288 4.501396 2.331766 3.837645 40 H 6.976291 2.577146 2.611786 5.841643 5.044085 41 H 8.347433 5.199601 2.601059 4.761667 5.373797 42 H 5.788616 3.080687 5.740127 4.828790 2.128426 43 H 2.449319 6.827973 11.107516 6.074334 6.614431 44 H 7.961258 6.122859 6.633218 4.575661 3.128289 45 H 4.435343 8.717921 12.651361 6.960397 8.014602 46 H 4.893017 7.388678 10.043456 3.836388 5.963065 47 H 6.780680 10.864505 14.483559 8.412823 9.692244 48 H 7.108885 9.851416 12.287957 6.102170 8.100151 6 7 8 9 10 6 N 0.000000 7 N 5.109304 0.000000 8 N 6.979432 2.255930 0.000000 9 N 7.603080 10.690152 12.809450 0.000000 10 C 3.188610 2.946340 4.380368 10.303904 0.000000 11 C 2.483852 4.439386 5.823630 10.025968 1.556556 12 C 3.567560 2.419220 3.596865 10.376484 1.549905 13 C 4.629440 3.315896 4.122225 11.729619 1.531794 14 C 3.007663 5.366293 6.861818 10.075066 2.546685 15 C 1.297676 4.889414 6.463170 8.861642 2.529006 16 C 5.500695 4.154896 4.292309 12.855911 2.570303 17 C 5.437782 3.600408 4.416271 12.080662 2.544946 18 C 1.375889 5.975722 7.790661 6.859013 4.380980 19 C 6.831814 5.046422 4.739438 14.143756 3.860943 20 C 6.780538 4.588138 4.851268 13.430126 3.840054 21 C 6.060639 2.199300 1.324140 12.348492 3.504280 22 C 2.315125 6.418635 7.945618 7.767416 4.753541 23 C 7.359291 5.202981 4.983048 14.380727 4.326911 24 C 2.449051 6.698212 8.671463 5.391625 5.482225 25 C 6.423193 1.323535 1.353711 11.813290 4.038000 26 C 3.734152 7.904957 9.800136 4.832194 6.781208 27 C 2.828946 6.473849 8.613049 4.832419 5.524677 28 C 4.869878 8.763741 10.740568 3.509715 7.875433 29 C 4.212855 7.492530 9.665138 3.509816 6.818273 30 C 5.063548 8.581864 10.681287 2.592112 7.893998 31 C 6.457934 9.714918 11.831342 1.163577 9.209905 32 H 3.328479 4.925923 5.931400 10.930801 2.141249 33 H 2.993271 2.715158 4.210597 9.408232 2.165283 34 H 4.019619 3.298786 3.918587 11.040487 2.203333 35 H 2.766558 5.293586 7.048238 9.274586 2.819375 36 H 4.041219 5.462564 6.743106 11.026887 2.762880 37 H 3.256511 6.375458 7.827000 10.147184 3.496943 38 H 3.746775 1.944470 4.029688 9.605456 1.929685 39 H 5.195191 3.505593 4.751393 11.353082 2.709378 40 H 7.576896 5.870179 5.267971 15.002806 4.724397 41 H 7.515611 5.178710 5.455885 13.816085 4.711540 42 H 6.399442 3.226938 2.154148 12.963946 3.903967 43 H 3.358944 7.253785 8.686593 7.737012 5.766878 44 H 7.133806 2.102380 2.149484 11.996907 4.872332 45 H 4.092547 8.332629 10.080884 5.636246 7.083411 46 H 2.454321 5.698757 7.890391 5.653245 4.730245 47 H 5.836340 9.728708 11.648289 3.491061 8.861850 48 H 4.846935 7.614701 9.835332 3.491115 7.141246 11 12 13 14 15 11 C 0.000000 12 C 2.546739 0.000000 13 C 2.520651 2.521008 0.000000 14 C 1.529604 3.905391 3.060201 0.000000 15 C 1.502721 2.891558 3.854743 2.489185 0.000000 16 C 3.164385 3.069976 1.395361 3.828945 4.488120 17 C 3.559595 3.637166 1.395956 3.608418 4.889321 18 C 3.665075 4.401262 5.860032 4.278783 2.217071 19 C 4.446700 4.371079 2.449982 4.852207 5.830265 20 C 4.739678 4.793857 2.440331 4.672296 6.150905 21 C 4.801494 2.523844 3.397689 5.988120 5.400433 22 C 3.912538 4.504503 6.154868 4.780151 2.437049 23 C 5.074178 5.063764 2.795254 5.182214 6.522008 24 C 4.924674 5.522544 6.980419 5.320789 3.577934 25 C 5.568824 3.465002 4.006804 6.468240 6.133633 26 C 6.153242 6.680034 8.287614 6.581986 4.721466 27 C 5.201977 5.750824 6.966609 5.374397 4.116327 28 C 7.343937 7.804886 9.381332 7.656328 5.969898 29 C 6.563581 7.022920 8.231835 6.641117 5.501795 30 C 7.522748 7.956846 9.359529 7.684525 6.298440 31 C 8.895992 9.278859 10.652936 8.988128 7.708648 32 H 1.094712 2.805635 2.638576 2.154735 2.114227 33 H 2.844048 1.092455 3.455879 4.187097 2.616597 34 H 2.745570 1.088782 2.862291 4.219424 3.077033 35 H 2.164093 4.187965 3.521817 1.091048 2.739624 36 H 2.169277 4.235080 2.685693 1.093209 3.442025 37 H 2.164954 4.704256 4.007162 1.093095 2.733460 38 H 3.225202 2.417108 2.704185 3.786991 3.727347 39 H 3.744050 3.883871 2.131343 3.610591 4.905439 40 H 5.163277 5.049629 3.427017 5.637871 6.481154 41 H 5.622325 5.706709 3.426568 5.376149 7.005393 42 H 4.966021 2.862183 3.704115 6.233190 5.568032 43 H 4.949257 5.365314 7.153954 5.829510 3.498036 44 H 6.418225 4.447663 4.799728 7.182098 6.975667 45 H 6.337880 6.871806 8.570771 6.878245 4.847837 46 H 4.549457 5.130886 6.104996 4.629584 3.710348 47 H 8.284778 8.719407 10.374270 8.626206 6.867590 48 H 7.029453 7.446808 8.470028 6.979622 6.136158 16 17 18 19 20 16 C 0.000000 17 C 2.374457 0.000000 18 C 6.620535 6.749655 0.000000 19 C 1.385875 2.786179 7.983615 0.000000 20 C 2.761935 1.391981 8.094883 2.428528 0.000000 21 C 3.433297 4.087800 6.838302 4.141172 4.706939 22 C 6.650056 7.242743 1.373369 8.012774 8.523535 23 C 2.370283 2.387633 8.612924 1.388628 1.387877 24 C 7.879894 7.706794 1.467662 9.231439 9.082882 25 C 4.601740 4.084244 7.273560 5.198509 4.733156 26 C 9.107181 9.074745 2.508086 10.473774 10.447623 27 C 8.049876 7.455871 2.478459 9.347374 8.831165 28 C 10.292804 10.054820 3.777442 11.649238 11.437769 29 C 9.365834 8.614312 3.758488 10.643013 9.975177 30 C 10.411806 9.852253 4.266942 11.729321 11.227100 31 C 11.750945 11.060771 5.695450 13.051522 12.422653 32 H 2.756897 3.855910 4.315379 3.990590 4.829517 33 H 4.123049 4.469965 3.608739 5.446995 5.719919 34 H 2.909777 4.163334 4.711467 4.190248 5.158248 35 H 4.551938 3.806821 4.076284 5.573047 4.965865 36 H 3.363122 2.982931 5.340671 4.149310 3.833834 37 H 4.554113 4.613758 4.325880 5.522544 5.569757 38 H 3.982357 2.869294 4.854341 5.030211 4.181407 39 H 3.355158 1.084331 6.521711 3.870460 2.148998 40 H 2.154287 3.869981 8.652142 1.083852 3.414872 41 H 3.846444 2.166980 8.855012 3.404511 1.084601 42 H 3.337215 4.584944 7.109608 3.969443 5.082694 43 H 7.569071 8.278960 2.219600 8.923600 9.548495 44 H 5.483515 4.610522 7.987783 5.960037 5.146359 45 H 9.247954 9.483408 2.740688 10.619769 10.832753 46 H 7.269470 6.481750 2.666185 8.521062 7.845549 47 H 11.235037 11.092591 4.655214 12.601180 12.474799 48 H 9.691565 8.682502 4.628094 10.910305 10.006027 21 22 23 24 25 21 C 0.000000 22 C 6.857163 0.000000 23 C 4.707393 8.835551 0.000000 24 C 7.854873 2.536096 9.743560 0.000000 25 C 2.089277 7.648949 5.232565 7.989934 0.000000 26 C 8.958352 3.030337 11.058309 1.403647 9.166382 27 C 7.967084 3.767255 9.666271 1.403561 7.746237 28 C 10.002417 4.411712 12.146924 2.425216 9.998050 29 C 9.121844 4.950457 10.888417 2.426017 8.708689 30 C 10.078751 5.211973 12.072934 2.799514 9.792517 31 C 11.312570 6.616778 13.331870 4.228049 10.876330 32 H 4.795348 4.233253 4.857312 5.689224 5.923458 33 H 3.249243 3.775706 6.102183 4.624529 3.888981 34 H 2.646803 4.498432 5.141565 5.977391 4.132612 35 H 6.301860 4.870779 5.718129 4.866989 6.450586 36 H 5.957219 5.802331 4.321263 6.377606 6.414264 37 H 6.873017 4.696431 5.947470 5.375429 7.495376 38 H 3.667197 5.578621 5.077659 5.530111 3.125971 39 H 4.553398 7.205635 3.374925 7.306462 4.108155 40 H 4.630760 8.532624 2.164127 9.965038 5.932031 41 H 5.518010 9.389215 2.146803 9.742921 5.210146 42 H 1.080737 6.927526 4.794009 8.244683 3.149207 43 H 7.589030 1.081195 9.808767 2.945352 8.443457 44 H 3.134577 8.476799 5.782889 8.566843 1.081188 45 H 9.144910 2.739892 11.322794 2.164503 9.577575 46 H 7.301683 4.027975 8.744011 2.148246 6.971000 47 H 10.889602 5.077044 13.147757 3.409887 10.944739 48 H 9.417561 5.891744 11.022166 3.411039 8.774349 26 27 28 29 30 26 C 0.000000 27 C 2.418023 0.000000 28 C 1.385817 2.792299 0.000000 29 C 2.793246 1.386338 2.431064 0.000000 30 C 2.411851 2.411106 1.403334 1.402478 0.000000 31 C 3.717181 3.717127 2.451615 2.451478 1.428535 32 H 6.809773 6.135798 8.076337 7.514206 8.386880 33 H 5.731349 4.895688 6.822958 6.135327 6.998934 34 H 7.024925 6.417504 8.242898 7.730153 8.556369 35 H 6.186506 4.670526 7.126133 5.851013 6.984702 36 H 7.660021 6.347999 8.715962 7.582318 8.684635 37 H 6.509563 5.587380 7.608667 6.831823 7.751785 38 H 6.872306 5.150662 7.717860 6.226505 7.439603 39 H 8.701586 6.876163 9.572515 7.940690 9.237081 40 H 11.150944 10.187928 12.375763 11.511574 12.543881 41 H 11.130509 9.359385 12.044936 10.421460 11.725172 42 H 9.283636 8.517757 10.409881 9.730723 10.615486 43 H 2.928519 4.309398 4.259739 5.310568 5.291568 44 H 9.745932 8.172144 10.468933 9.015363 10.136796 45 H 1.085255 3.406866 2.133693 3.878362 3.390352 46 H 3.396608 1.084729 3.876934 2.149041 3.398862 47 H 2.149358 3.877471 1.085202 3.413242 2.160009 48 H 3.878525 2.150597 3.413296 1.085300 2.159029 31 32 33 34 35 31 C 0.000000 32 H 9.785722 0.000000 33 H 8.313180 3.299521 0.000000 34 H 9.918596 2.577598 1.778261 0.000000 35 H 8.224480 3.061783 4.289228 4.728251 0.000000 36 H 9.960139 2.501231 4.742227 4.520083 1.775635 37 H 9.058472 2.483760 4.904947 4.855601 1.774354 38 H 8.604157 4.032838 2.564797 3.473106 3.488399 39 H 10.376552 4.308708 4.509618 4.623756 3.486844 40 H 13.893041 4.523141 6.125702 4.663018 6.453837 41 H 12.854935 5.807284 6.571579 6.161951 5.522221 42 H 11.897299 4.722855 3.643932 2.545226 6.707591 43 H 6.625505 5.171724 4.591808 5.264291 5.933317 44 H 11.125830 6.856874 4.778361 5.184138 7.046075 45 H 4.583095 6.841043 5.949047 7.052617 6.642209 46 H 4.597444 5.565466 4.391146 5.901130 3.833654 47 H 2.673720 8.956623 7.721051 9.091292 8.140037 48 H 2.673409 8.043582 6.617848 8.253007 6.079613 36 37 38 39 40 36 H 0.000000 37 H 1.774331 0.000000 38 H 3.984774 4.822667 0.000000 39 H 3.129158 4.667956 2.399599 0.000000 40 H 4.962407 6.182496 6.006822 4.954233 0.000000 41 H 4.500849 6.270170 4.734945 2.500761 4.303302 42 H 6.188607 7.011246 4.492371 5.220781 4.222030 43 H 6.848141 5.673136 6.555871 8.260751 9.378165 44 H 7.091195 8.241463 3.645029 4.466146 6.724803 45 H 7.965271 6.705258 7.410566 9.221601 11.209597 46 H 5.525710 4.994546 4.223845 5.847234 9.412301 47 H 9.698886 8.514081 8.755446 10.635450 13.291460 48 H 7.832899 7.255812 6.307596 7.903622 11.835338 41 42 43 44 45 41 H 0.000000 42 H 5.983479 0.000000 43 H 10.432506 7.594085 0.000000 44 H 5.417700 4.166338 9.273691 0.000000 45 H 11.587721 9.349735 2.284762 10.239734 0.000000 46 H 8.329371 7.915298 4.775530 7.368301 4.298917 47 H 13.102436 11.252570 4.717142 11.424904 2.459602 48 H 10.346040 10.115855 6.329911 8.959814 4.963610 46 47 48 46 H 0.000000 47 H 4.962122 0.000000 48 H 2.484579 4.307845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864368 0.0628797 0.0602031 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4533816987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3991019275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000160 0.000316 0.000597 Rot= 1.000000 0.000015 -0.000054 0.000000 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1301 816. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1335 231. Error on total polarization charges = 0.01039 SCF Done: E(RAPFD) = -1794.26257162 A.U. after 8 cycles NFock= 8 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 -0.000037698 -0.000003742 -0.000027533 2 9 0.000027513 -0.000062514 0.000035919 3 9 0.000078374 0.000019485 0.000035868 4 8 -0.000034864 -0.000096717 0.000087948 5 7 -0.000021584 -0.000186735 0.000066478 6 7 -0.000031285 -0.000109722 0.000135510 7 7 -0.000196062 0.000093128 0.000025051 8 7 0.000299803 -0.000174327 -0.000065954 9 7 -0.000095008 -0.000028658 0.000040777 10 6 0.000019734 0.000033274 -0.000004721 11 6 0.000007536 0.000100789 -0.000126881 12 6 0.000060001 0.000055434 0.000020143 13 6 -0.000019688 0.000081354 -0.000023615 14 6 -0.000012876 -0.000069658 -0.000063966 15 6 0.000019523 0.000050441 0.000026909 16 6 -0.000031504 0.000025743 0.000002447 17 6 -0.000002338 0.000003181 -0.000000325 18 6 -0.000061267 0.000056237 0.000004731 19 6 0.000059662 0.000012738 0.000024953 20 6 -0.000006758 -0.000028428 0.000040253 21 6 -0.000037634 -0.000054873 0.000153424 22 6 0.000084619 -0.000008886 -0.000002091 23 6 -0.000103372 -0.000019704 -0.000095915 24 6 0.000076677 -0.000041893 0.000015387 25 6 -0.000062250 0.000255628 -0.000193277 26 6 0.000015412 0.000046757 -0.000060851 27 6 0.000006826 0.000029752 -0.000087393 28 6 -0.000116742 -0.000032073 0.000016572 29 6 -0.000004628 -0.000043395 0.000111527 30 6 0.000005369 0.000019626 -0.000053499 31 6 0.000127260 0.000042127 -0.000059579 32 1 -0.000033920 -0.000047159 0.000051616 33 1 0.000002966 0.000015768 0.000002558 34 1 -0.000027797 -0.000017897 -0.000036247 35 1 -0.000006024 0.000016505 0.000038796 36 1 0.000009250 -0.000011922 0.000000240 37 1 0.000005396 -0.000002229 -0.000014723 38 1 0.000003503 0.000061508 -0.000064451 39 1 0.000042828 0.000019059 0.000030395 40 1 -0.000006571 -0.000000794 -0.000004911 41 1 -0.000012511 0.000003234 0.000004790 42 1 -0.000020514 -0.000017725 0.000025363 43 1 0.000022525 -0.000002989 -0.000011397 44 1 0.000001337 0.000020776 -0.000022313 45 1 -0.000009949 -0.000010813 0.000031492 46 1 -0.000016430 -0.000008496 0.000017371 47 1 0.000023152 0.000006226 -0.000006914 48 1 0.000010011 0.000012573 -0.000019960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299803 RMS 0.000065989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271523 RMS 0.000043231 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= -6.14D-06 DEPred=-8.52D-06 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 5.0454D-01 8.7578D-02 Trust test= 7.21D-01 RLast= 2.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00348 0.00403 0.00629 0.00684 0.00940 Eigenvalues --- 0.00983 0.01185 0.01303 0.01482 0.01675 Eigenvalues --- 0.01695 0.01711 0.01778 0.01798 0.01971 Eigenvalues --- 0.01984 0.02056 0.02062 0.02123 0.02131 Eigenvalues --- 0.02166 0.02168 0.02172 0.02177 0.02191 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02248 0.02261 0.02350 0.02439 0.02499 Eigenvalues --- 0.02553 0.02587 0.02673 0.03976 0.04869 Eigenvalues --- 0.05053 0.05438 0.05513 0.05639 0.05676 Eigenvalues --- 0.05952 0.06419 0.07366 0.09108 0.12656 Eigenvalues --- 0.14096 0.15892 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16025 0.16151 0.16852 Eigenvalues --- 0.17114 0.18596 0.19915 0.21819 0.22239 Eigenvalues --- 0.22520 0.22623 0.23282 0.23529 0.23772 Eigenvalues --- 0.24017 0.24466 0.24545 0.24848 0.24972 Eigenvalues --- 0.24998 0.24999 0.25000 0.25143 0.26170 Eigenvalues --- 0.27393 0.27623 0.28698 0.29199 0.29330 Eigenvalues --- 0.29900 0.31882 0.32780 0.32922 0.34328 Eigenvalues --- 0.34446 0.34469 0.34498 0.34768 0.35255 Eigenvalues --- 0.35334 0.35346 0.35362 0.35399 0.35449 Eigenvalues --- 0.35548 0.35648 0.35877 0.35881 0.35960 Eigenvalues --- 0.36132 0.39221 0.40992 0.41530 0.42229 Eigenvalues --- 0.42768 0.42884 0.43979 0.45216 0.45656 Eigenvalues --- 0.46437 0.46641 0.47173 0.47407 0.47447 Eigenvalues --- 0.47660 0.47898 0.48101 0.49135 0.51676 Eigenvalues --- 0.52594 0.52756 0.55052 0.56196 0.59971 Eigenvalues --- 0.61684 0.64874 1.25658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.20140248D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68203 0.30338 0.19568 -0.11283 -0.07070 RFO-DIIS coefs: 0.00243 Iteration 1 RMS(Cart)= 0.00516536 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30545 0.00000 -0.00025 0.00022 -0.00002 3.30543 R2 3.23596 0.00008 -0.00019 0.00055 0.00036 3.23632 R3 2.55778 0.00005 -0.00018 0.00033 0.00015 2.55793 R4 2.53758 -0.00009 0.00024 -0.00045 -0.00021 2.53738 R5 2.66318 -0.00005 0.00011 -0.00028 -0.00017 2.66301 R6 1.84547 0.00006 0.00001 0.00007 0.00008 1.84555 R7 2.55261 0.00020 -0.00026 0.00053 0.00027 2.55288 R8 2.73028 -0.00002 0.00020 -0.00030 -0.00010 2.73018 R9 2.53375 -0.00006 0.00000 -0.00006 -0.00005 2.53370 R10 2.45225 -0.00011 0.00017 -0.00041 -0.00024 2.45201 R11 2.60005 -0.00004 -0.00007 -0.00016 -0.00024 2.59982 R12 2.50112 -0.00002 0.00006 -0.00006 0.00000 2.50112 R13 2.50226 0.00004 -0.00003 -0.00007 -0.00009 2.50217 R14 2.55814 -0.00006 -0.00005 -0.00016 -0.00021 2.55793 R15 2.19884 -0.00011 0.00002 -0.00016 -0.00014 2.19870 R16 2.94146 0.00003 -0.00042 0.00029 -0.00013 2.94133 R17 2.92890 -0.00004 0.00004 -0.00033 -0.00029 2.92861 R18 2.89467 -0.00004 0.00012 -0.00053 -0.00041 2.89426 R19 2.89053 0.00007 -0.00011 0.00024 0.00014 2.89067 R20 2.83973 0.00006 -0.00010 0.00026 0.00016 2.83989 R21 2.06871 0.00008 -0.00002 0.00032 0.00030 2.06901 R22 2.06444 0.00001 0.00001 0.00003 0.00004 2.06448 R23 2.05750 -0.00002 -0.00002 0.00011 0.00009 2.05759 R24 2.63685 0.00000 0.00020 -0.00034 -0.00013 2.63672 R25 2.63797 -0.00005 -0.00008 -0.00016 -0.00024 2.63773 R26 2.06178 -0.00003 0.00007 -0.00017 -0.00011 2.06168 R27 2.06587 -0.00001 -0.00001 0.00004 0.00003 2.06589 R28 2.06565 0.00000 0.00002 0.00001 0.00003 2.06568 R29 2.61892 -0.00002 0.00007 -0.00011 -0.00004 2.61889 R30 2.63046 0.00002 0.00005 0.00001 0.00006 2.63052 R31 2.04909 0.00001 -0.00001 0.00005 0.00005 2.04913 R32 2.59529 -0.00003 0.00009 -0.00011 -0.00002 2.59527 R33 2.77348 0.00003 -0.00008 0.00012 0.00004 2.77352 R34 2.62413 0.00004 -0.00013 0.00019 0.00006 2.62419 R35 2.04818 -0.00000 -0.00002 -0.00001 -0.00003 2.04816 R36 2.62271 -0.00002 -0.00010 0.00003 -0.00007 2.62263 R37 2.04960 0.00000 -0.00004 0.00001 -0.00003 2.04957 R38 2.04230 0.00003 -0.00006 0.00016 0.00010 2.04240 R39 2.04316 0.00001 -0.00004 0.00001 -0.00002 2.04314 R40 2.65251 -0.00005 0.00005 -0.00025 -0.00021 2.65230 R41 2.65235 0.00003 -0.00018 0.00005 -0.00014 2.65221 R42 2.04315 0.00003 -0.00007 0.00015 0.00008 2.04323 R43 2.61881 -0.00005 0.00008 -0.00015 -0.00007 2.61874 R44 2.05083 0.00004 -0.00004 0.00019 0.00015 2.05098 R45 2.61980 -0.00002 0.00010 -0.00005 0.00004 2.61984 R46 2.04984 0.00000 0.00003 0.00004 0.00007 2.04991 R47 2.65192 0.00001 -0.00009 -0.00002 -0.00011 2.65181 R48 2.05073 0.00002 -0.00003 0.00008 0.00005 2.05078 R49 2.65030 -0.00003 -0.00001 -0.00015 -0.00016 2.65014 R50 2.05092 0.00002 -0.00005 0.00010 0.00004 2.05096 R51 2.69954 0.00004 0.00002 0.00020 0.00023 2.69977 A1 1.56200 0.00002 -0.00004 0.00009 0.00005 1.56205 A2 1.85957 0.00011 -0.00054 0.00107 0.00053 1.86010 A3 2.09113 0.00013 -0.00005 0.00036 0.00031 2.09144 A4 1.91272 -0.00007 0.00008 -0.00028 -0.00020 1.91252 A5 2.26697 -0.00006 -0.00011 0.00009 -0.00002 2.26695 A6 1.95497 0.00010 -0.00024 0.00061 0.00037 1.95534 A7 1.79066 0.00017 -0.00060 0.00121 0.00061 1.79127 A8 1.78989 0.00027 -0.00090 0.00185 0.00095 1.79084 A9 1.87946 -0.00000 -0.00053 0.00055 0.00002 1.87948 A10 1.90077 0.00002 -0.00040 0.00074 0.00034 1.90112 A11 1.93563 -0.00000 -0.00009 0.00028 0.00019 1.93581 A12 1.92219 -0.00000 -0.00000 0.00015 0.00014 1.92233 A13 1.90949 0.00000 0.00057 -0.00071 -0.00014 1.90935 A14 1.91603 -0.00002 0.00043 -0.00097 -0.00053 1.91549 A15 1.94104 0.00002 0.00002 0.00001 0.00002 1.94107 A16 1.94611 0.00001 -0.00031 0.00044 0.00013 1.94624 A17 1.85748 -0.00001 0.00019 -0.00019 -0.00000 1.85748 A18 1.92586 -0.00001 -0.00017 0.00021 0.00004 1.92589 A19 1.90699 0.00000 0.00020 -0.00012 0.00008 1.90707 A20 1.88390 -0.00002 0.00011 -0.00038 -0.00027 1.88363 A21 1.91745 0.00002 -0.00005 0.00008 0.00002 1.91747 A22 1.90145 0.00002 0.00001 0.00034 0.00035 1.90180 A23 1.88293 -0.00004 -0.00006 -0.00020 -0.00026 1.88267 A24 1.89938 -0.00000 0.00001 0.00002 0.00003 1.89941 A25 1.95564 -0.00002 0.00017 -0.00065 -0.00048 1.95516 A26 1.90633 0.00002 -0.00008 0.00044 0.00035 1.90669 A27 2.14252 0.00000 0.00031 -0.00070 -0.00039 2.14213 A28 2.10614 -0.00004 -0.00022 0.00038 0.00015 2.10629 A29 2.03447 0.00003 -0.00009 0.00033 0.00024 2.03471 A30 1.92358 -0.00006 0.00021 -0.00083 -0.00063 1.92295 A31 1.92851 0.00002 -0.00003 0.00018 0.00015 1.92866 A32 1.92265 0.00002 -0.00001 0.00025 0.00024 1.92289 A33 1.89831 0.00002 -0.00007 0.00023 0.00015 1.89846 A34 1.89644 0.00001 -0.00008 0.00008 -0.00000 1.89644 A35 1.89366 -0.00001 -0.00001 0.00011 0.00009 1.89375 A36 1.98391 -0.00006 0.00019 -0.00039 -0.00020 1.98371 A37 2.12057 0.00009 -0.00019 0.00064 0.00045 2.12102 A38 2.17866 -0.00003 0.00000 -0.00025 -0.00025 2.17841 A39 2.08185 0.00001 0.00025 -0.00042 -0.00017 2.08169 A40 2.04580 0.00002 -0.00022 0.00055 0.00033 2.04613 A41 2.15550 -0.00003 -0.00003 -0.00013 -0.00016 2.15534 A42 2.13219 -0.00001 0.00009 -0.00023 -0.00014 2.13205 A43 2.05833 -0.00005 0.00024 -0.00057 -0.00034 2.05799 A44 2.09265 0.00006 -0.00032 0.00080 0.00048 2.09313 A45 2.00230 -0.00001 0.00006 -0.00012 -0.00007 2.00223 A46 2.07489 -0.00001 -0.00009 -0.00014 -0.00023 2.07466 A47 2.20590 0.00002 0.00003 0.00027 0.00030 2.20620 A48 2.04844 0.00002 -0.00001 0.00009 0.00008 2.04852 A49 2.11119 0.00000 -0.00005 0.00009 0.00004 2.11123 A50 2.12355 -0.00002 0.00006 -0.00018 -0.00012 2.12343 A51 2.06625 0.00000 -0.00005 0.00012 0.00007 2.06633 A52 2.12219 0.00001 -0.00009 0.00016 0.00007 2.12226 A53 2.09474 -0.00001 0.00013 -0.00028 -0.00015 2.09460 A54 1.92707 -0.00012 0.00048 -0.00090 -0.00042 1.92665 A55 2.14101 0.00006 -0.00006 0.00042 0.00035 2.14137 A56 2.21507 0.00005 -0.00042 0.00049 0.00007 2.21514 A57 1.92158 -0.00005 0.00003 -0.00018 -0.00015 1.92143 A58 2.10894 0.00005 -0.00018 0.00041 0.00023 2.10917 A59 2.25259 0.00000 0.00016 -0.00024 -0.00008 2.25251 A60 2.06877 -0.00001 -0.00004 0.00001 -0.00003 2.06873 A61 2.08491 0.00002 -0.00004 0.00017 0.00013 2.08504 A62 2.12951 -0.00001 0.00009 -0.00018 -0.00010 2.12941 A63 2.12441 -0.00000 0.00017 0.00006 0.00022 2.12463 A64 2.08288 -0.00001 -0.00007 -0.00012 -0.00019 2.08269 A65 2.07589 0.00001 -0.00010 0.00007 -0.00003 2.07586 A66 2.00422 -0.00025 0.00092 -0.00186 -0.00094 2.00328 A67 2.12218 0.00012 -0.00043 0.00092 0.00049 2.12267 A68 2.15677 0.00013 -0.00049 0.00094 0.00045 2.15722 A69 2.10803 -0.00000 0.00006 -0.00003 0.00003 2.10806 A70 2.09962 -0.00001 0.00004 -0.00017 -0.00013 2.09949 A71 2.07546 0.00001 -0.00010 0.00020 0.00010 2.07556 A72 2.10865 -0.00002 0.00009 -0.00024 -0.00015 2.10850 A73 2.07398 -0.00001 0.00006 -0.00033 -0.00027 2.07371 A74 2.10055 0.00004 -0.00015 0.00057 0.00042 2.10097 A75 2.08919 0.00003 -0.00000 0.00022 0.00022 2.08941 A76 2.10120 0.00000 -0.00003 0.00019 0.00016 2.10136 A77 2.09278 -0.00003 0.00004 -0.00041 -0.00038 2.09240 A78 2.08854 0.00003 -0.00002 0.00035 0.00034 2.08888 A79 2.10234 -0.00000 -0.00003 0.00004 0.00001 2.10235 A80 2.09230 -0.00003 0.00004 -0.00039 -0.00035 2.09195 A81 2.09605 -0.00004 -0.00003 -0.00037 -0.00040 2.09565 A82 2.09314 0.00002 0.00005 0.00009 0.00015 2.09329 A83 2.09399 0.00002 -0.00003 0.00028 0.00025 2.09424 A84 3.14160 0.00000 -0.00024 0.00180 0.00156 3.14316 A85 3.14123 -0.00000 -0.00005 0.00012 0.00007 3.14130 D1 0.00483 0.00001 0.00019 0.00033 0.00051 0.00534 D2 -3.12647 0.00000 0.00005 0.00029 0.00034 -3.12614 D3 -0.00438 -0.00000 -0.00053 0.00059 0.00006 -0.00432 D4 3.12532 0.00000 -0.00024 0.00017 -0.00007 3.12524 D5 -2.85024 -0.00002 0.00071 -0.00213 -0.00142 -2.85167 D6 -0.76611 -0.00001 0.00018 -0.00123 -0.00105 -0.76716 D7 1.34421 -0.00002 0.00040 -0.00177 -0.00137 1.34284 D8 3.00289 0.00001 0.00025 0.00043 0.00068 3.00357 D9 0.01343 0.00001 0.00076 -0.00064 0.00013 0.01356 D10 -1.01500 -0.00000 0.00144 -0.00011 0.00133 -1.01367 D11 1.06417 0.00002 0.00143 0.00017 0.00160 1.06577 D12 3.13171 0.00003 0.00131 0.00076 0.00207 3.13379 D13 1.93943 0.00000 0.00083 0.00118 0.00201 1.94143 D14 -2.26459 0.00003 0.00082 0.00145 0.00228 -2.26231 D15 -0.19705 0.00004 0.00070 0.00205 0.00275 -0.19430 D16 -0.02080 -0.00001 -0.00084 0.00080 -0.00003 -0.02083 D17 3.12976 0.00000 -0.00022 0.00005 -0.00017 3.12959 D18 -2.99017 -0.00003 -0.00026 -0.00043 -0.00070 -2.99086 D19 0.16038 -0.00002 0.00035 -0.00119 -0.00083 0.15955 D20 -0.00380 -0.00002 0.00022 -0.00116 -0.00094 -0.00473 D21 3.12711 -0.00001 0.00036 -0.00111 -0.00075 3.12636 D22 0.00030 0.00002 -0.00065 0.00166 0.00101 0.00130 D23 -3.12725 0.00001 -0.00022 0.00054 0.00033 -3.12692 D24 -0.00211 -0.00001 -0.00048 0.00031 -0.00018 -0.00229 D25 3.13217 -0.00000 -0.00021 0.00011 -0.00011 3.13207 D26 0.01800 0.00001 0.00049 -0.00054 -0.00006 0.01794 D27 -3.13303 -0.00000 -0.00016 0.00025 0.00009 -3.13294 D28 -0.00981 0.00000 0.00001 0.00014 0.00015 -0.00966 D29 3.13926 -0.00000 -0.00026 0.00034 0.00008 3.13934 D30 -0.93720 0.00002 0.00399 0.00023 0.00422 -0.93298 D31 1.22045 0.00003 0.00354 0.00083 0.00437 1.22482 D32 -3.01249 0.00001 0.00362 0.00049 0.00411 -3.00838 D33 -3.00765 -0.00000 0.00478 -0.00107 0.00371 -3.00394 D34 -0.85000 0.00001 0.00434 -0.00047 0.00387 -0.84614 D35 1.20025 -0.00001 0.00441 -0.00081 0.00360 1.20385 D36 1.16805 0.00002 0.00389 0.00049 0.00437 1.17242 D37 -2.95749 0.00003 0.00344 0.00108 0.00453 -2.95296 D38 -0.90724 0.00001 0.00352 0.00074 0.00427 -0.90297 D39 1.23510 0.00005 0.00186 0.00029 0.00215 1.23725 D40 -0.84534 0.00001 0.00187 -0.00019 0.00169 -0.84365 D41 -2.95531 0.00000 0.00186 -0.00033 0.00153 -2.95379 D42 -2.99075 0.00006 0.00099 0.00148 0.00246 -2.98829 D43 1.21200 0.00002 0.00100 0.00100 0.00200 1.21400 D44 -0.89798 0.00001 0.00098 0.00086 0.00184 -0.89614 D45 -0.88719 0.00005 0.00196 0.00008 0.00203 -0.88515 D46 -2.96763 0.00002 0.00197 -0.00040 0.00157 -2.96606 D47 1.20558 0.00001 0.00196 -0.00054 0.00141 1.20700 D48 -3.05423 -0.00004 -0.00205 -0.00053 -0.00258 -3.05680 D49 0.07597 -0.00003 -0.00193 -0.00021 -0.00214 0.07383 D50 1.15829 -0.00004 -0.00170 -0.00093 -0.00263 1.15566 D51 -1.99470 -0.00003 -0.00158 -0.00061 -0.00219 -1.99689 D52 -0.95295 -0.00003 -0.00232 -0.00006 -0.00238 -0.95533 D53 2.17725 -0.00002 -0.00220 0.00026 -0.00194 2.17531 D54 1.11611 0.00001 -0.00110 0.00061 -0.00049 1.11562 D55 -0.98244 0.00001 -0.00112 0.00075 -0.00037 -0.98281 D56 -3.07460 -0.00000 -0.00108 0.00034 -0.00074 -3.07534 D57 -1.05304 -0.00001 -0.00058 -0.00011 -0.00070 -1.05374 D58 3.13160 -0.00001 -0.00060 0.00003 -0.00058 3.13102 D59 1.03944 -0.00003 -0.00056 -0.00038 -0.00094 1.03849 D60 -3.12171 0.00001 -0.00074 0.00030 -0.00043 -3.12214 D61 1.06293 0.00001 -0.00076 0.00044 -0.00032 1.06261 D62 -1.02923 -0.00000 -0.00072 0.00003 -0.00068 -1.02991 D63 1.88450 -0.00003 -0.00064 -0.00200 -0.00265 1.88185 D64 -1.24561 -0.00004 -0.00080 -0.00204 -0.00284 -1.24845 D65 -2.23245 0.00000 -0.00098 -0.00153 -0.00250 -2.23495 D66 0.92062 -0.00001 -0.00113 -0.00157 -0.00270 0.91792 D67 -0.14972 -0.00001 -0.00076 -0.00178 -0.00255 -0.15227 D68 3.00335 -0.00002 -0.00092 -0.00183 -0.00275 3.00060 D69 -0.00651 -0.00003 -0.00024 -0.00022 -0.00045 -0.00696 D70 3.12635 0.00001 -0.00015 0.00046 0.00031 3.12666 D71 -3.13714 -0.00004 -0.00035 -0.00053 -0.00088 -3.13802 D72 -0.00429 -0.00000 -0.00026 0.00016 -0.00011 -0.00440 D73 -3.12843 -0.00001 0.00028 -0.00071 -0.00043 -3.12887 D74 0.01969 -0.00001 0.00035 -0.00075 -0.00040 0.01929 D75 0.00244 0.00000 0.00039 -0.00042 -0.00002 0.00242 D76 -3.13262 -0.00000 0.00046 -0.00045 0.00001 -3.13261 D77 3.13584 0.00004 0.00006 0.00080 0.00086 3.13670 D78 -0.00315 0.00003 0.00003 0.00063 0.00066 -0.00250 D79 0.00282 0.00000 -0.00002 0.00013 0.00011 0.00293 D80 -3.13617 -0.00001 -0.00005 -0.00004 -0.00009 -3.13627 D81 0.00070 0.00000 -0.00023 0.00038 0.00015 0.00085 D82 -3.14073 -0.00000 -0.00003 -0.00012 -0.00016 -3.14089 D83 3.13564 0.00001 -0.00030 0.00041 0.00011 3.13575 D84 -0.00579 0.00000 -0.00010 -0.00009 -0.00020 -0.00599 D85 0.00333 -0.00001 0.00078 -0.00138 -0.00060 0.00273 D86 -3.12511 -0.00001 0.00046 -0.00092 -0.00046 -3.12556 D87 3.12964 0.00000 0.00030 -0.00017 0.00013 3.12977 D88 0.00120 0.00000 -0.00001 0.00029 0.00028 0.00148 D89 -2.95826 -0.00001 -0.00037 -0.00105 -0.00142 -2.95969 D90 0.18499 -0.00001 -0.00066 -0.00031 -0.00098 0.18402 D91 0.19918 -0.00003 0.00012 -0.00231 -0.00219 0.19699 D92 -2.94075 -0.00002 -0.00017 -0.00157 -0.00174 -2.94249 D93 -3.14100 0.00000 -0.00014 0.00038 0.00024 -3.14077 D94 0.00063 0.00000 0.00020 -0.00018 0.00002 0.00065 D95 -0.00203 0.00001 -0.00011 0.00056 0.00044 -0.00159 D96 3.13960 0.00001 0.00023 -0.00000 0.00023 3.13983 D97 3.13932 -0.00001 0.00027 -0.00063 -0.00037 3.13896 D98 -0.00231 -0.00000 -0.00008 -0.00007 -0.00015 -0.00246 D99 -0.00243 -0.00000 0.00007 -0.00014 -0.00006 -0.00250 D100 3.13912 0.00000 -0.00027 0.00043 0.00015 3.13927 D101 -3.13145 0.00000 -0.00027 0.00053 0.00026 -3.13120 D102 0.02324 0.00000 -0.00022 0.00049 0.00027 0.02351 D103 0.00848 -0.00000 0.00002 -0.00021 -0.00019 0.00830 D104 -3.12001 -0.00001 0.00007 -0.00025 -0.00018 -3.12019 D105 3.13331 -0.00001 0.00026 -0.00057 -0.00030 3.13300 D106 -0.00463 -0.00001 0.00022 -0.00056 -0.00034 -0.00497 D107 -0.00667 0.00000 -0.00002 0.00015 0.00013 -0.00654 D108 3.13858 0.00000 -0.00007 0.00016 0.00009 3.13867 D109 -0.00463 0.00000 -0.00003 0.00017 0.00014 -0.00449 D110 -3.13954 -0.00000 0.00007 -0.00007 -0.00001 -3.13955 D111 3.12404 0.00000 -0.00008 0.00021 0.00013 3.12417 D112 -0.01087 0.00000 0.00001 -0.00003 -0.00002 -0.01089 D113 0.00104 -0.00000 0.00003 -0.00006 -0.00003 0.00102 D114 -3.13831 0.00000 -0.00008 0.00010 0.00002 -3.13828 D115 3.13892 -0.00000 0.00008 -0.00007 0.00001 3.13893 D116 -0.00043 0.00000 -0.00003 0.00009 0.00006 -0.00037 D117 -0.00114 -0.00000 0.00004 -0.00007 -0.00003 -0.00117 D118 -3.13978 -0.00000 0.00018 -0.00029 -0.00011 -3.13989 D119 3.13381 0.00000 -0.00005 0.00017 0.00011 3.13392 D120 -0.00484 0.00000 0.00008 -0.00005 0.00004 -0.00480 D121 0.00292 -0.00000 -0.00004 0.00002 -0.00002 0.00290 D122 3.14156 0.00000 -0.00018 0.00023 0.00005 -3.14157 D123 -3.14090 -0.00000 0.00007 -0.00014 -0.00007 -3.14097 D124 -0.00226 0.00000 -0.00007 0.00007 0.00000 -0.00225 Item Value Threshold Converged? Maximum Force 0.000272 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.020360 0.000006 NO RMS Displacement 0.005165 0.000004 NO Predicted change in Energy=-2.098095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759921 -1.638571 2.625751 2 9 0 -3.557738 -1.011315 1.754806 3 9 0 -6.956806 -0.903317 -1.469338 4 8 0 -0.770976 0.270284 -1.210175 5 7 0 -2.132908 1.986541 0.758430 6 7 0 1.555454 -1.070193 0.257473 7 7 0 -1.850409 2.695952 -0.355991 8 7 0 -3.722705 3.483944 0.623452 9 7 0 8.610316 0.939240 -1.740171 10 6 0 -1.496892 -0.217958 -0.105404 11 6 0 -0.873924 -1.584578 0.303139 12 6 0 -1.376226 0.793881 1.062223 13 6 0 -2.971837 -0.418730 -0.465906 14 6 0 -0.803279 -2.539445 -0.889820 15 6 0 0.488220 -1.408896 0.913158 16 6 0 -3.932597 -0.799579 0.471501 17 6 0 -3.420659 -0.211097 -1.771197 18 6 0 2.654492 -0.966625 1.078516 19 6 0 -5.273777 -0.969032 0.166353 20 6 0 -4.756334 -0.370119 -2.129505 21 6 0 -3.256001 2.458227 1.318657 22 6 0 2.410010 -1.238253 2.402357 23 6 0 -5.662510 -0.746721 -1.148122 24 6 0 3.941468 -0.572341 0.493432 25 6 0 -2.832461 3.582554 -0.391424 26 6 0 5.139107 -0.654573 1.220628 27 6 0 3.979851 -0.097683 -0.826798 28 6 0 6.341790 -0.265405 0.652749 29 6 0 5.177187 0.292653 -1.406471 30 6 0 6.365824 0.211842 -0.666659 31 6 0 7.603369 0.612369 -1.257519 32 1 0 -1.533103 -2.009243 1.067263 33 1 0 -0.324940 1.062915 1.188400 34 1 0 -1.756940 0.385758 1.997124 35 1 0 -0.133862 -2.139494 -1.652830 36 1 0 -1.794823 -2.677516 -1.329040 37 1 0 -0.426503 -3.514575 -0.570370 38 1 0 -0.983812 1.220452 -1.285503 39 1 0 -2.690517 0.077269 -2.519236 40 1 0 -5.986510 -1.261443 0.928726 41 1 0 -5.095067 -0.206994 -3.146841 42 1 0 -3.681775 2.035860 2.217787 43 1 0 3.092928 -1.214021 3.240208 44 1 0 -2.897827 4.325082 -1.174648 45 1 0 5.137693 -1.037096 2.236316 46 1 0 3.053437 -0.037543 -1.387921 47 1 0 7.264416 -0.333397 1.220070 48 1 0 5.199831 0.661745 -2.426855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449064 0.000000 3 F 8.766882 4.686195 0.000000 4 O 4.549913 4.266105 6.301507 0.000000 5 N 4.999678 3.465551 6.048489 2.945471 0.000000 6 N 2.562161 5.328245 8.687248 3.059925 4.816491 7 N 5.873048 4.595026 6.345831 2.789026 1.350927 8 N 7.095301 4.638376 5.838427 4.733128 2.188125 9 N 9.345324 12.809413 15.678126 9.420034 11.079562 10 C 3.817140 2.887365 5.669276 1.409204 2.451641 11 C 2.840228 3.104646 6.372381 2.396086 3.813820 12 C 3.595075 2.915029 6.358628 2.409206 1.444748 13 C 4.997236 2.371918 4.137835 2.423317 2.826327 14 C 3.951507 4.112940 6.393641 2.828117 4.996918 15 C 1.749156 4.151652 7.833282 2.985593 4.292231 16 C 5.231102 1.353596 3.594920 3.737444 3.329215 17 C 6.232823 3.618264 3.615885 2.750871 3.589837 18 C 2.536701 6.249094 9.943471 4.301382 5.634079 19 C 6.549995 2.338752 2.347847 4.868876 4.353278 20 C 7.392597 4.115293 2.358431 4.139850 4.558111 21 C 5.883866 3.509842 5.724408 4.166226 1.340777 22 C 1.712586 6.007065 10.140978 5.044278 5.808605 23 C 7.502342 3.595423 1.342722 4.996524 4.854251 24 C 3.975660 7.617207 11.078555 5.081281 6.596676 25 C 7.019167 5.122105 6.188307 3.986377 2.087773 26 C 4.703179 8.720534 12.393906 6.457031 7.750568 27 C 4.966123 8.019641 10.985097 4.780453 6.650019 28 C 6.077465 9.988572 13.481945 7.372170 8.769432 29 C 6.284957 9.380454 12.192952 5.951444 7.809836 30 C 6.759449 10.287696 13.393295 7.157705 8.798232 31 C 8.184088 11.673935 14.640384 8.381463 10.037304 32 H 2.797185 2.359602 6.088840 3.311164 4.052336 33 H 3.246680 3.882554 7.410214 2.565224 2.075260 34 H 3.290542 2.292031 6.380962 3.357413 2.058693 35 H 4.399549 4.960615 6.936452 2.531578 5.180205 36 H 4.821462 3.923544 5.460177 3.122806 5.121060 37 H 3.891296 4.634370 7.090251 3.853982 5.910990 38 H 5.149032 4.566110 6.341990 0.976623 2.466774 39 H 6.428104 4.494944 4.501672 2.331423 3.833972 40 H 6.966811 2.577578 2.611596 5.841480 5.042684 41 H 8.345844 5.199659 2.600953 4.761957 5.370021 42 H 5.778974 3.084641 5.741034 4.831245 2.128649 43 H 2.449637 6.817541 11.102860 6.077731 6.611518 44 H 7.961615 6.123260 6.625579 4.578880 3.129004 45 H 4.436025 8.708790 12.650164 6.964187 8.011751 46 H 4.892144 7.384619 10.047943 3.840897 5.966734 47 H 6.781436 10.856544 14.484505 8.416535 9.690455 48 H 7.108663 9.847864 12.294311 6.106070 8.103714 6 7 8 9 10 6 N 0.000000 7 N 5.114692 0.000000 8 N 6.980907 2.255157 0.000000 9 N 7.602597 10.697137 12.812714 0.000000 10 C 3.189796 2.945953 4.380588 10.303748 0.000000 11 C 2.483657 4.439697 5.823064 10.024748 1.556485 12 C 3.566110 2.419516 3.596516 10.373310 1.549752 13 C 4.630771 3.312238 4.120845 11.730903 1.531578 14 C 3.006427 5.365709 6.862525 10.071748 2.546705 15 C 1.297548 4.891800 6.461866 8.861283 2.529125 16 C 5.498885 4.151986 4.291353 12.854557 2.569778 17 C 5.441988 3.594361 4.413491 12.085884 2.544757 18 C 1.375763 5.980503 7.789948 6.859238 4.381343 19 C 6.830588 5.042261 4.737484 14.143704 3.860417 20 C 6.784278 4.581544 4.847779 13.436269 3.839804 21 C 6.060195 2.199239 1.324091 12.348005 3.504909 22 C 2.314959 6.421652 7.941904 7.768256 4.753288 23 C 7.360661 5.197267 4.979944 14.384246 4.326572 24 C 2.448795 6.704408 8.672364 5.391846 5.482696 25 C 6.428290 1.323535 1.353599 11.821310 4.038495 26 C 3.734030 7.909809 9.798758 4.832790 6.781260 27 C 2.828272 6.482127 8.617461 4.832253 5.525359 28 C 4.869594 8.769225 10.740230 3.510476 7.875404 29 C 4.212246 7.501097 9.670213 3.509387 6.818859 30 C 5.063329 8.589168 10.684075 2.592156 7.894432 31 C 6.457824 9.722550 11.834861 1.163503 9.210405 32 H 3.328176 4.925971 5.930129 10.929967 2.141298 33 H 2.992099 2.716433 4.210149 9.403756 2.165188 34 H 4.014739 3.298921 3.917903 11.034206 2.202889 35 H 2.765221 5.292434 7.048709 9.270753 2.818630 36 H 4.040404 5.461142 6.744816 11.023468 2.763235 37 H 3.253995 6.375274 7.827479 10.142436 3.497086 38 H 3.751760 1.947327 4.033489 9.609011 1.930003 39 H 5.201447 3.498987 4.748403 11.360403 2.708964 40 H 7.574192 5.866755 5.266565 15.001112 4.723871 41 H 7.520897 5.171436 5.451743 13.824980 4.711403 42 H 6.396793 3.227067 2.154189 12.960073 3.905205 43 H 3.358752 7.256521 8.681655 7.738364 5.766429 44 H 7.140845 2.102701 2.149674 12.009209 4.872896 45 H 4.092597 8.336022 10.077092 5.637150 7.083245 46 H 2.453088 5.708290 7.896999 5.653060 4.731057 47 H 5.836242 9.733497 11.646668 3.492001 8.861757 48 H 4.846309 7.624457 9.842806 3.489978 7.142067 11 12 13 14 15 11 C 0.000000 12 C 2.546681 0.000000 13 C 2.520292 2.520233 0.000000 14 C 1.529677 3.905099 3.062643 0.000000 15 C 1.502805 2.889742 3.854120 2.489345 0.000000 16 C 3.162286 3.069707 1.395291 3.830530 4.484412 17 C 3.560221 3.635650 1.395828 3.612299 4.890789 18 C 3.665078 4.398447 5.860120 4.278352 2.217134 19 C 4.444808 4.370509 2.449798 4.854591 5.826818 20 C 4.739807 4.792405 2.440155 4.676477 6.151601 21 C 4.801026 2.523760 3.397395 5.989152 5.397988 22 C 3.912911 4.501234 6.153277 4.780873 2.437233 23 C 5.073334 5.062737 2.795124 5.185818 6.520647 24 C 4.924310 5.519779 6.981240 5.319352 3.577837 25 C 5.569339 3.465604 4.004403 6.468759 6.135425 26 C 6.153311 6.676277 8.287788 6.581693 4.721683 27 C 5.200648 5.748987 6.968448 5.370708 4.115606 28 C 7.343635 7.801124 9.381820 7.655246 5.969897 29 C 6.562218 7.020891 8.233913 6.637295 5.501124 30 C 7.522073 7.954065 9.361081 7.682150 6.298321 31 C 8.895320 9.276167 10.654801 8.985592 7.708612 32 H 1.094871 2.807514 2.636341 2.154978 2.114216 33 H 2.845047 1.092475 3.455150 4.186264 2.616647 34 H 2.744363 1.088827 2.861763 4.219091 3.071890 35 H 2.163663 4.185650 3.524758 1.090992 2.739535 36 H 2.169464 4.236030 2.689327 1.093223 3.442257 37 H 2.165200 4.704267 4.009226 1.093109 2.733397 38 H 3.225532 2.418217 2.703868 3.784968 3.730210 39 H 3.745336 3.881719 2.131038 3.614396 4.908603 40 H 5.160845 5.049445 3.426867 5.639706 6.476428 41 H 5.623001 5.705063 3.426420 5.380884 7.007229 42 H 4.965630 2.862411 3.705567 6.235092 5.563925 43 H 4.949707 5.361774 7.151862 5.830463 3.498233 44 H 6.419043 4.448398 4.797034 7.182617 6.978736 45 H 6.338489 6.867467 8.570230 6.879311 4.848358 46 H 4.547215 5.129950 6.107319 4.624054 3.708897 47 H 8.284854 8.715295 10.374521 8.625891 6.867877 48 H 7.027754 7.445512 8.472833 6.974770 6.135350 16 17 18 19 20 16 C 0.000000 17 C 2.374465 0.000000 18 C 6.617108 6.752714 0.000000 19 C 1.385855 2.786146 7.980570 0.000000 20 C 2.761921 1.392013 8.097380 2.428457 0.000000 21 C 3.433476 4.086515 6.835292 4.140692 4.705354 22 C 6.644494 7.243638 1.373356 8.007045 8.523374 23 C 2.370353 2.387679 8.612712 1.388661 1.387838 24 C 7.877374 7.711028 1.467681 9.229577 9.086938 25 C 4.599785 4.079404 7.277528 5.195004 4.727138 26 C 9.103737 9.078396 2.508163 10.470842 10.451031 27 C 8.048917 7.461386 2.478277 9.347471 8.836978 28 C 10.289860 10.059019 3.777453 11.647020 11.442039 29 C 9.365251 8.620310 3.758315 10.643697 9.981828 30 C 10.410373 9.857694 4.267131 11.728968 11.233031 31 C 11.749962 11.066668 5.695758 13.051786 12.429316 32 H 2.752416 3.853965 4.315453 3.985765 4.826517 33 H 4.122865 4.468310 3.606678 5.446501 5.718333 34 H 2.909645 4.162263 4.704627 4.189907 5.157206 35 H 4.553959 3.812579 4.075634 5.576570 4.972439 36 H 3.367295 2.986983 5.340401 4.154304 3.838668 37 H 4.555151 4.617350 4.324744 5.524366 5.573683 38 H 3.982828 2.867656 4.858925 5.030460 4.180212 39 H 3.355016 1.084355 6.527071 3.870448 2.149336 40 H 2.154282 3.869936 8.647328 1.083838 3.414757 41 H 3.846413 2.167039 8.859252 3.404393 1.084584 42 H 3.339482 4.585738 7.103600 3.971426 5.083538 43 H 7.562771 8.279302 2.219536 8.916858 9.547611 44 H 5.481122 4.605013 7.994195 5.955758 5.139135 45 H 9.243438 9.486190 2.740757 10.615464 10.834990 46 H 7.269307 6.487753 2.665644 8.522085 7.851947 47 H 11.231687 11.096552 4.655364 12.598438 12.478759 48 H 9.692119 8.689337 4.627955 10.912407 10.013909 21 22 23 24 25 21 C 0.000000 22 C 6.851427 0.000000 23 C 4.706164 8.832501 0.000000 24 C 7.852955 2.536296 9.744819 0.000000 25 C 2.089946 7.650418 5.227273 7.995764 0.000000 26 C 8.954160 3.030699 11.058680 1.403537 9.170489 27 C 7.968263 3.767326 9.669520 1.403489 7.755081 28 C 9.998960 4.412081 12.148169 2.425106 10.003198 29 C 9.123306 4.950567 10.892478 2.425871 8.718270 30 C 10.078058 5.212495 12.076070 2.799689 9.800301 31 C 11.312374 6.617437 13.335765 4.228343 10.884791 32 H 4.794775 4.233797 4.853236 5.689015 5.923199 33 H 3.248843 3.774787 6.101129 4.621610 3.889998 34 H 2.646248 4.490556 5.140871 5.970837 4.132966 35 H 6.302105 4.871145 5.723679 4.865256 6.451001 36 H 5.959966 5.803052 4.326627 6.376378 6.414381 37 H 6.873780 4.697292 5.950679 5.372857 7.495992 38 H 3.671047 5.582434 5.077288 5.535079 3.129921 39 H 4.551720 7.208886 3.375153 7.313097 4.103017 40 H 4.630732 8.524886 2.164073 9.961380 5.929176 41 H 5.515999 9.390594 2.146666 9.749052 5.203112 42 H 1.080792 6.918361 4.795353 8.239535 3.149854 43 H 7.581996 1.081184 9.804769 2.945598 8.444294 44 H 3.135284 8.480495 5.776448 8.575733 1.081231 45 H 9.138571 2.740126 11.321798 2.164392 9.579642 46 H 7.305029 4.027643 8.748038 2.148045 6.981540 47 H 10.884947 5.077581 13.148559 3.409851 10.948905 48 H 9.421110 5.891891 11.027665 3.410942 8.785887 26 27 28 29 30 26 C 0.000000 27 C 2.417842 0.000000 28 C 1.385780 2.792123 0.000000 29 C 2.792909 1.386362 2.430662 0.000000 30 C 2.411922 2.411290 1.403275 1.402394 0.000000 31 C 3.717384 3.717469 2.451773 2.451685 1.428654 32 H 6.810069 6.134671 8.076307 7.513061 8.386463 33 H 5.727706 4.892774 6.818845 6.131890 6.995134 34 H 7.017171 6.412411 8.235337 7.724975 8.550163 35 H 6.185948 4.666256 7.124743 5.846646 6.981922 36 H 7.659797 6.344654 8.714943 7.578709 8.682356 37 H 6.508710 5.581833 7.606768 6.826083 7.747979 38 H 6.876522 5.156146 7.721984 6.231642 7.444288 39 H 8.707766 6.883949 9.579221 7.948925 9.244862 40 H 11.145980 10.186489 12.371550 11.510713 12.541770 41 H 11.136132 9.367426 12.051638 10.430615 11.733659 42 H 9.275813 8.515986 10.402741 9.729092 10.611377 43 H 2.928913 4.309684 4.260272 5.310916 5.292310 44 H 9.753288 8.184393 10.477713 9.028847 10.148499 45 H 1.085333 3.406723 2.133786 3.878104 3.390490 46 H 3.396362 1.084766 3.876792 2.149346 3.399164 47 H 2.149441 3.877319 1.085226 3.412797 2.159746 48 H 3.878211 2.150643 3.412864 1.085323 2.158759 31 32 33 34 35 31 C 0.000000 32 H 9.785324 0.000000 33 H 8.309248 3.303405 0.000000 34 H 9.912589 2.578909 1.778538 0.000000 35 H 8.221542 3.061657 4.285385 4.725827 0.000000 36 H 9.957633 2.501470 4.742244 4.521996 1.775697 37 H 9.054429 2.484438 4.904794 4.855377 1.774319 38 H 8.608730 4.033381 2.564981 3.474202 3.485195 39 H 10.384717 4.307681 4.507107 4.622146 3.493019 40 H 13.891568 4.517880 6.125639 4.663048 6.456694 41 H 12.864337 5.804684 6.569710 6.160748 5.529935 42 H 11.893635 4.722643 3.643432 2.544900 6.708423 43 H 6.626411 5.172449 4.590879 5.256022 5.933842 44 H 11.138502 6.856552 4.779694 5.184596 7.046907 45 H 4.583358 6.841876 5.945463 7.043982 6.643043 46 H 4.597963 5.563441 4.388835 5.897240 3.827173 47 H 2.673538 8.957017 7.716802 9.083274 8.139414 48 H 2.673346 8.042104 6.614689 8.248904 6.074070 36 37 38 39 40 36 H 0.000000 37 H 1.774414 0.000000 38 H 3.981682 4.821047 0.000000 39 H 3.131721 4.671743 2.396206 0.000000 40 H 4.967193 6.183654 6.007462 4.954207 0.000000 41 H 4.505495 6.274853 4.733349 2.501310 4.303113 42 H 6.193261 7.012699 4.496325 5.220925 4.224416 43 H 6.849083 5.674456 6.559613 8.263586 9.369172 44 H 7.090615 8.242137 3.648899 4.460359 6.721117 45 H 7.966336 6.706390 7.414348 9.227023 11.203036 46 H 5.520738 4.986796 4.229944 5.855431 9.411984 47 H 9.698591 8.513273 8.759316 10.641981 13.286580 48 H 7.828221 7.248712 6.312866 7.912505 11.836081 41 42 43 44 45 41 H 0.000000 42 H 5.983897 0.000000 43 H 10.433204 7.583117 0.000000 44 H 5.408985 4.166981 9.276947 0.000000 45 H 11.592101 9.339508 2.284768 10.244862 0.000000 46 H 8.337903 7.916010 4.775482 7.382108 4.298641 47 H 13.108879 11.244017 4.717814 11.432729 2.459858 48 H 10.356544 10.116512 6.330335 8.975529 4.963374 46 47 48 46 H 0.000000 47 H 4.962005 0.000000 48 H 2.485034 4.307306 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2867890 0.0628692 0.0601966 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6525251563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5982376592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000373 -0.000364 0.000689 Rot= 1.000000 0.000055 -0.000018 0.000027 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2481 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 947. Error on total polarization charges = 0.01039 SCF Done: E(RAPFD) = -1794.26257265 A.U. after 8 cycles NFock= 8 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 0.000015826 0.000012153 0.000007912 2 9 -0.000065989 0.000002060 0.000008246 3 9 0.000008589 -0.000002088 0.000002816 4 8 0.000059600 0.000043518 0.000037592 5 7 -0.000017954 0.000037945 -0.000132316 6 7 -0.000036854 0.000066062 -0.000037256 7 7 0.000090279 -0.000057115 -0.000040575 8 7 -0.000076683 0.000046422 0.000061283 9 7 0.000075981 0.000004447 0.000028357 10 6 0.000002206 0.000033156 0.000002863 11 6 0.000010056 -0.000066741 0.000040695 12 6 0.000045315 0.000067204 0.000029214 13 6 -0.000007480 -0.000028762 -0.000044300 14 6 -0.000005069 -0.000009210 -0.000021706 15 6 -0.000022923 -0.000048782 0.000013661 16 6 -0.000067570 -0.000040618 0.000015072 17 6 -0.000025452 0.000006413 -0.000030502 18 6 0.000008705 -0.000051555 0.000019362 19 6 0.000047971 -0.000001917 0.000063878 20 6 0.000009141 0.000010940 -0.000008667 21 6 -0.000013007 0.000038049 0.000017326 22 6 -0.000001597 0.000010055 -0.000020553 23 6 -0.000010673 0.000017560 -0.000018666 24 6 0.000007156 -0.000010753 0.000036636 25 6 0.000022356 -0.000091446 0.000093986 26 6 0.000042379 -0.000010202 0.000056929 27 6 0.000037360 0.000036282 -0.000115406 28 6 0.000010259 -0.000028349 0.000070562 29 6 -0.000041181 0.000013069 -0.000063286 30 6 0.000044723 -0.000000616 0.000030330 31 6 -0.000168495 -0.000004909 -0.000071684 32 1 0.000071450 0.000001904 -0.000037505 33 1 -0.000013638 0.000018153 0.000029144 34 1 0.000006447 0.000007879 -0.000032457 35 1 -0.000003592 -0.000015965 -0.000013436 36 1 0.000006293 0.000010256 0.000007820 37 1 -0.000014400 0.000014743 0.000005201 38 1 -0.000034494 -0.000024514 0.000028293 39 1 -0.000016130 -0.000000770 -0.000002627 40 1 -0.000012698 -0.000004803 0.000007566 41 1 -0.000005233 0.000002886 -0.000014182 42 1 0.000003835 0.000005571 -0.000010631 43 1 0.000007085 -0.000009285 0.000010448 44 1 0.000006459 -0.000018011 0.000007687 45 1 0.000009178 0.000013623 -0.000015797 46 1 0.000035569 0.000009880 -0.000002555 47 1 -0.000006372 -0.000009063 0.000017731 48 1 -0.000016736 0.000005244 -0.000016501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168495 RMS 0.000038891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151477 RMS 0.000033441 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= -1.03D-06 DEPred=-2.10D-06 R= 4.89D-01 Trust test= 4.89D-01 RLast= 1.80D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00355 0.00452 0.00512 0.00664 0.00906 Eigenvalues --- 0.00974 0.01179 0.01306 0.01505 0.01683 Eigenvalues --- 0.01695 0.01750 0.01777 0.01790 0.01982 Eigenvalues --- 0.02047 0.02062 0.02115 0.02124 0.02131 Eigenvalues --- 0.02166 0.02169 0.02175 0.02190 0.02197 Eigenvalues --- 0.02202 0.02215 0.02220 0.02234 0.02244 Eigenvalues --- 0.02255 0.02266 0.02440 0.02480 0.02545 Eigenvalues --- 0.02564 0.02603 0.02695 0.03968 0.04891 Eigenvalues --- 0.05057 0.05468 0.05623 0.05668 0.05734 Eigenvalues --- 0.05954 0.06424 0.07382 0.09106 0.12672 Eigenvalues --- 0.14041 0.15856 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16019 0.16072 0.16153 0.16873 Eigenvalues --- 0.17181 0.18651 0.19727 0.21862 0.22237 Eigenvalues --- 0.22488 0.22661 0.23321 0.23603 0.23904 Eigenvalues --- 0.24111 0.24463 0.24532 0.24888 0.24992 Eigenvalues --- 0.24999 0.25000 0.25134 0.25285 0.27281 Eigenvalues --- 0.27468 0.27689 0.28670 0.29250 0.29470 Eigenvalues --- 0.30103 0.32197 0.32758 0.34166 0.34409 Eigenvalues --- 0.34451 0.34494 0.34624 0.34801 0.35247 Eigenvalues --- 0.35331 0.35345 0.35392 0.35436 0.35494 Eigenvalues --- 0.35563 0.35752 0.35880 0.35893 0.36063 Eigenvalues --- 0.36632 0.39357 0.41143 0.41561 0.42211 Eigenvalues --- 0.42787 0.42895 0.44612 0.45257 0.46183 Eigenvalues --- 0.46477 0.46638 0.47337 0.47378 0.47618 Eigenvalues --- 0.47710 0.47974 0.48953 0.50781 0.51882 Eigenvalues --- 0.52613 0.52989 0.55251 0.56184 0.60136 Eigenvalues --- 0.62163 0.65151 1.25731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.01345809D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14895 0.30526 -0.13601 -0.24496 -0.03516 RFO-DIIS coefs: -0.01238 -0.02570 Iteration 1 RMS(Cart)= 0.00382594 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30543 0.00000 -0.00025 0.00013 -0.00012 3.30531 R2 3.23632 -0.00001 0.00004 -0.00002 0.00002 3.23634 R3 2.55793 -0.00001 -0.00008 0.00002 -0.00005 2.55787 R4 2.53738 -0.00001 0.00011 -0.00007 0.00004 2.53741 R5 2.66301 -0.00003 0.00007 -0.00007 0.00000 2.66301 R6 1.84555 -0.00002 0.00006 -0.00003 0.00002 1.84557 R7 2.55288 -0.00008 -0.00003 0.00001 -0.00002 2.55286 R8 2.73018 -0.00003 0.00016 -0.00016 -0.00000 2.73018 R9 2.53370 0.00005 -0.00008 0.00005 -0.00002 2.53368 R10 2.45201 0.00004 0.00003 0.00001 0.00004 2.45205 R11 2.59982 0.00004 -0.00018 0.00016 -0.00002 2.59979 R12 2.50112 0.00000 0.00004 -0.00003 0.00000 2.50112 R13 2.50217 -0.00005 -0.00001 0.00001 -0.00001 2.50216 R14 2.55793 0.00004 -0.00015 0.00013 -0.00002 2.55791 R15 2.19870 0.00005 -0.00006 0.00005 -0.00001 2.19870 R16 2.94133 0.00008 -0.00043 0.00046 0.00003 2.94136 R17 2.92861 0.00004 -0.00007 0.00005 -0.00002 2.92859 R18 2.89426 0.00015 -0.00036 0.00054 0.00018 2.89444 R19 2.89067 0.00001 -0.00013 0.00019 0.00006 2.89073 R20 2.83989 -0.00001 0.00007 -0.00002 0.00005 2.83994 R21 2.06901 -0.00007 0.00016 -0.00020 -0.00004 2.06896 R22 2.06448 -0.00001 0.00001 -0.00001 -0.00000 2.06448 R23 2.05759 -0.00003 0.00008 -0.00011 -0.00003 2.05756 R24 2.63672 0.00012 -0.00004 0.00021 0.00017 2.63689 R25 2.63773 0.00006 -0.00024 0.00022 -0.00002 2.63772 R26 2.06168 0.00000 -0.00005 0.00003 -0.00002 2.06166 R27 2.06589 -0.00001 0.00007 -0.00008 -0.00001 2.06588 R28 2.06568 -0.00002 0.00003 -0.00005 -0.00002 2.06566 R29 2.61889 -0.00003 0.00005 -0.00008 -0.00003 2.61886 R30 2.63052 -0.00001 0.00010 -0.00006 0.00003 2.63056 R31 2.04913 -0.00001 0.00002 -0.00002 -0.00000 2.04913 R32 2.59527 -0.00000 0.00006 -0.00005 0.00001 2.59528 R33 2.77352 0.00004 -0.00006 0.00011 0.00006 2.77358 R34 2.62419 0.00003 -0.00007 0.00009 0.00003 2.62422 R35 2.04816 0.00001 -0.00004 0.00005 0.00001 2.04817 R36 2.62263 -0.00000 -0.00010 0.00005 -0.00006 2.62258 R37 2.04957 0.00002 -0.00005 0.00006 0.00001 2.04958 R38 2.04240 -0.00002 0.00002 -0.00002 -0.00000 2.04240 R39 2.04314 0.00001 -0.00005 0.00006 0.00001 2.04315 R40 2.65230 0.00004 -0.00009 0.00011 0.00002 2.65232 R41 2.65221 0.00012 -0.00027 0.00035 0.00009 2.65230 R42 2.04323 -0.00002 0.00000 -0.00001 -0.00000 2.04323 R43 2.61874 -0.00004 0.00004 -0.00010 -0.00006 2.61868 R44 2.05098 -0.00002 0.00005 -0.00005 0.00000 2.05099 R45 2.61984 -0.00006 0.00013 -0.00017 -0.00004 2.61981 R46 2.04991 -0.00003 0.00007 -0.00010 -0.00003 2.04988 R47 2.65181 0.00008 -0.00017 0.00023 0.00007 2.65187 R48 2.05078 0.00001 -0.00001 0.00002 0.00002 2.05080 R49 2.65014 0.00004 -0.00011 0.00011 -0.00000 2.65014 R50 2.05096 0.00001 -0.00003 0.00006 0.00003 2.05099 R51 2.69977 -0.00006 0.00016 -0.00019 -0.00003 2.69974 A1 1.56205 0.00000 -0.00000 0.00005 0.00005 1.56210 A2 1.86010 -0.00008 -0.00012 -0.00010 -0.00022 1.85988 A3 2.09144 -0.00007 0.00016 -0.00014 0.00002 2.09146 A4 1.91252 0.00006 -0.00008 0.00019 0.00011 1.91263 A5 2.26695 0.00000 -0.00002 -0.00002 -0.00004 2.26691 A6 1.95534 -0.00002 0.00001 0.00002 0.00003 1.95537 A7 1.79127 -0.00010 -0.00000 -0.00011 -0.00011 1.79116 A8 1.79084 -0.00009 -0.00008 0.00008 -0.00000 1.79084 A9 1.87948 -0.00001 -0.00033 0.00003 -0.00030 1.87918 A10 1.90112 -0.00006 0.00016 -0.00053 -0.00037 1.90075 A11 1.93581 0.00001 0.00012 -0.00012 -0.00001 1.93581 A12 1.92233 0.00005 0.00032 0.00002 0.00033 1.92267 A13 1.90935 -0.00001 -0.00007 0.00040 0.00033 1.90968 A14 1.91549 0.00003 -0.00019 0.00020 0.00001 1.91550 A15 1.94107 -0.00001 -0.00034 0.00032 -0.00001 1.94105 A16 1.94624 -0.00000 0.00010 -0.00009 0.00001 1.94625 A17 1.85748 0.00002 0.00018 0.00006 0.00024 1.85772 A18 1.92589 0.00001 -0.00003 0.00002 -0.00001 1.92588 A19 1.90707 -0.00002 -0.00004 -0.00010 -0.00014 1.90693 A20 1.88363 -0.00000 0.00014 -0.00023 -0.00009 1.88354 A21 1.91747 -0.00004 0.00020 -0.00035 -0.00015 1.91732 A22 1.90180 -0.00001 0.00012 -0.00016 -0.00004 1.90176 A23 1.88267 0.00003 -0.00017 0.00015 -0.00003 1.88264 A24 1.89941 0.00003 0.00000 0.00019 0.00019 1.89959 A25 1.95516 0.00001 -0.00026 0.00020 -0.00007 1.95509 A26 1.90669 -0.00001 0.00013 -0.00004 0.00010 1.90678 A27 2.14213 0.00011 -0.00033 0.00042 0.00009 2.14222 A28 2.10629 -0.00007 0.00018 -0.00025 -0.00007 2.10622 A29 2.03471 -0.00005 0.00015 -0.00017 -0.00002 2.03469 A30 1.92295 0.00004 -0.00016 0.00023 0.00007 1.92302 A31 1.92866 -0.00002 -0.00005 0.00002 -0.00004 1.92863 A32 1.92289 -0.00002 0.00012 -0.00013 -0.00001 1.92288 A33 1.89846 -0.00001 0.00002 -0.00002 0.00000 1.89846 A34 1.89644 -0.00000 -0.00000 -0.00001 -0.00001 1.89643 A35 1.89375 0.00001 0.00008 -0.00009 -0.00001 1.89374 A36 1.98371 0.00000 0.00005 -0.00008 -0.00003 1.98368 A37 2.12102 0.00002 0.00014 0.00002 0.00016 2.12118 A38 2.17841 -0.00003 -0.00020 0.00007 -0.00013 2.17828 A39 2.08169 0.00008 -0.00013 0.00028 0.00015 2.08184 A40 2.04613 -0.00008 0.00024 -0.00035 -0.00010 2.04603 A41 2.15534 0.00000 -0.00011 0.00006 -0.00005 2.15529 A42 2.13205 0.00003 -0.00008 0.00012 0.00004 2.13209 A43 2.05799 -0.00000 0.00006 -0.00003 0.00003 2.05802 A44 2.09313 -0.00003 0.00002 -0.00009 -0.00007 2.09306 A45 2.00223 -0.00000 -0.00001 0.00000 -0.00001 2.00222 A46 2.07466 0.00006 -0.00017 0.00025 0.00008 2.07474 A47 2.20620 -0.00005 0.00018 -0.00025 -0.00007 2.20614 A48 2.04852 0.00001 0.00000 0.00002 0.00002 2.04854 A49 2.11123 0.00000 -0.00002 0.00003 0.00000 2.11124 A50 2.12343 -0.00001 0.00002 -0.00005 -0.00003 2.12340 A51 2.06633 -0.00001 0.00000 -0.00004 -0.00004 2.06629 A52 2.12226 0.00000 -0.00004 0.00003 -0.00001 2.12226 A53 2.09460 0.00000 0.00004 0.00000 0.00004 2.09464 A54 1.92665 0.00001 0.00011 -0.00018 -0.00007 1.92658 A55 2.14137 -0.00000 0.00015 -0.00001 0.00014 2.14150 A56 2.21514 -0.00001 -0.00026 0.00019 -0.00007 2.21506 A57 1.92143 0.00001 -0.00004 0.00000 -0.00004 1.92139 A58 2.10917 -0.00001 -0.00004 0.00003 -0.00001 2.10916 A59 2.25251 -0.00000 0.00008 -0.00002 0.00005 2.25256 A60 2.06873 -0.00001 -0.00006 0.00002 -0.00004 2.06869 A61 2.08504 -0.00001 0.00003 -0.00003 0.00000 2.08504 A62 2.12941 0.00001 0.00003 0.00001 0.00004 2.12946 A63 2.12463 -0.00007 0.00026 -0.00034 -0.00008 2.12455 A64 2.08269 0.00005 -0.00014 0.00021 0.00008 2.08277 A65 2.07586 0.00002 -0.00012 0.00013 0.00000 2.07586 A66 2.00328 0.00011 0.00006 0.00001 0.00007 2.00334 A67 2.12267 -0.00007 0.00002 -0.00009 -0.00007 2.12260 A68 2.15722 -0.00004 -0.00008 0.00009 0.00001 2.15722 A69 2.10806 -0.00002 0.00007 -0.00009 -0.00001 2.10804 A70 2.09949 0.00002 -0.00005 0.00009 0.00004 2.09953 A71 2.07556 -0.00000 -0.00003 0.00000 -0.00003 2.07554 A72 2.10850 0.00000 0.00000 0.00001 0.00001 2.10851 A73 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-0.00002 -0.00230 D25 3.13207 0.00000 0.00005 0.00001 0.00006 3.13213 D26 0.01794 0.00001 -0.00035 0.00052 0.00017 0.01811 D27 -3.13294 -0.00000 0.00007 -0.00025 -0.00018 -3.13312 D28 -0.00966 -0.00001 0.00003 -0.00013 -0.00009 -0.00975 D29 3.13934 -0.00001 0.00027 -0.00045 -0.00018 3.13916 D30 -0.93298 -0.00004 -0.00260 -0.00032 -0.00292 -0.93590 D31 1.22482 -0.00004 -0.00281 -0.00012 -0.00293 1.22189 D32 -3.00838 -0.00003 -0.00247 -0.00042 -0.00289 -3.01127 D33 -3.00394 0.00001 -0.00277 0.00029 -0.00249 -3.00643 D34 -0.84614 0.00002 -0.00298 0.00048 -0.00250 -0.84863 D35 1.20385 0.00003 -0.00265 0.00019 -0.00246 1.20139 D36 1.17242 -0.00004 -0.00269 -0.00022 -0.00292 1.16950 D37 -2.95296 -0.00004 -0.00290 -0.00003 -0.00293 -2.95589 D38 -0.90297 -0.00003 -0.00257 -0.00032 -0.00289 -0.90586 D39 1.23725 -0.00002 -0.00104 -0.00009 -0.00113 1.23612 D40 -0.84365 0.00001 -0.00130 0.00020 -0.00110 -0.84475 D41 -2.95379 -0.00001 -0.00130 -0.00001 -0.00130 -2.95509 D42 -2.98829 -0.00004 -0.00116 -0.00036 -0.00152 -2.98980 D43 1.21400 -0.00002 -0.00142 -0.00007 -0.00149 1.21250 D44 -0.89614 -0.00003 -0.00142 -0.00028 -0.00170 -0.89783 D45 -0.88515 -0.00001 -0.00117 0.00028 -0.00089 -0.88604 D46 -2.96606 0.00002 -0.00143 0.00056 -0.00087 -2.96692 D47 1.20700 0.00001 -0.00142 0.00035 -0.00107 1.20593 D48 -3.05680 0.00002 0.00008 0.00026 0.00034 -3.05646 D49 0.07383 0.00001 0.00031 -0.00025 0.00005 0.07389 D50 1.15566 0.00003 0.00046 0.00005 0.00051 1.15617 D51 -1.99689 0.00003 0.00068 -0.00046 0.00022 -1.99667 D52 -0.95533 -0.00004 0.00023 -0.00035 -0.00011 -0.95544 D53 2.17531 -0.00004 0.00046 -0.00086 -0.00040 2.17491 D54 1.11562 -0.00000 -0.00032 0.00029 -0.00003 1.11559 D55 -0.98281 -0.00001 -0.00021 0.00016 -0.00005 -0.98287 D56 -3.07534 0.00000 -0.00034 0.00034 -0.00000 -3.07534 D57 -1.05374 0.00000 -0.00019 0.00016 -0.00003 -1.05376 D58 3.13102 -0.00000 -0.00008 0.00003 -0.00005 3.13097 D59 1.03849 0.00001 -0.00021 0.00021 -0.00001 1.03849 D60 -3.12214 0.00001 -0.00032 0.00049 0.00017 -3.12197 D61 1.06261 0.00000 -0.00021 0.00036 0.00015 1.06276 D62 -1.02991 0.00001 -0.00035 0.00054 0.00019 -1.02972 D63 1.88185 0.00001 -0.00128 -0.00001 -0.00130 1.88055 D64 -1.24845 0.00001 -0.00054 -0.00073 -0.00127 -1.24973 D65 -2.23495 -0.00000 -0.00167 0.00035 -0.00131 -2.23627 D66 0.91792 0.00000 -0.00092 -0.00036 -0.00129 0.91664 D67 -0.15227 -0.00002 -0.00164 0.00010 -0.00154 -0.15381 D68 3.00060 -0.00001 -0.00090 -0.00061 -0.00151 2.99909 D69 -0.00696 0.00000 -0.00024 0.00008 -0.00016 -0.00712 D70 3.12666 -0.00001 -0.00002 -0.00027 -0.00030 3.12636 D71 -3.13802 0.00001 -0.00045 0.00057 0.00012 -3.13790 D72 -0.00440 -0.00000 -0.00024 0.00022 -0.00002 -0.00442 D73 -3.12887 0.00001 0.00005 0.00020 0.00024 -3.12863 D74 0.01929 0.00001 0.00014 0.00015 0.00029 0.01958 D75 0.00242 0.00000 0.00025 -0.00028 -0.00003 0.00239 D76 -3.13261 -0.00000 0.00035 -0.00032 0.00002 -3.13259 D77 3.13670 -0.00001 0.00026 -0.00037 -0.00011 3.13659 D78 -0.00250 -0.00001 0.00019 -0.00031 -0.00012 -0.00261 D79 0.00293 0.00000 0.00005 -0.00002 0.00003 0.00295 D80 -3.13627 0.00000 -0.00002 0.00004 0.00002 -3.13625 D81 0.00085 0.00000 -0.00008 0.00015 0.00007 0.00091 D82 -3.14089 0.00000 -0.00011 0.00012 0.00002 -3.14087 D83 3.13575 0.00000 -0.00017 0.00019 0.00002 3.13577 D84 -0.00599 0.00000 -0.00020 0.00017 -0.00003 -0.00602 D85 0.00273 0.00001 -0.00033 0.00049 0.00016 0.00288 D86 -3.12556 0.00000 0.00003 -0.00011 -0.00007 -3.12564 D87 3.12977 0.00000 -0.00002 0.00025 0.00023 3.13000 D88 0.00148 -0.00000 0.00034 -0.00035 -0.00000 0.00148 D89 -2.95969 -0.00002 -0.00072 -0.00075 -0.00146 -2.96115 D90 0.18402 -0.00002 -0.00076 -0.00061 -0.00137 0.18265 D91 0.19699 -0.00001 -0.00104 -0.00049 -0.00154 0.19546 D92 -2.94249 -0.00001 -0.00109 -0.00035 -0.00144 -2.94393 D93 -3.14077 -0.00000 0.00004 -0.00003 0.00001 -3.14075 D94 0.00065 0.00000 0.00014 -0.00013 0.00002 0.00067 D95 -0.00159 -0.00000 0.00011 -0.00009 0.00002 -0.00157 D96 3.13983 -0.00000 0.00021 -0.00019 0.00002 3.13985 D97 3.13896 0.00000 -0.00003 -0.00003 -0.00006 3.13890 D98 -0.00246 -0.00000 -0.00013 0.00007 -0.00006 -0.00252 D99 -0.00250 0.00000 0.00000 -0.00001 -0.00001 -0.00250 D100 3.13927 -0.00000 -0.00010 0.00009 -0.00001 3.13926 D101 -3.13120 -0.00000 -0.00008 0.00005 -0.00003 -3.13123 D102 0.02351 -0.00000 -0.00002 -0.00011 -0.00013 0.02337 D103 0.00830 -0.00000 -0.00004 -0.00009 -0.00013 0.00817 D104 -3.12019 -0.00000 0.00003 -0.00025 -0.00023 -3.12042 D105 3.13300 0.00000 0.00005 -0.00003 0.00003 3.13303 D106 -0.00497 0.00000 -0.00000 0.00002 0.00002 -0.00496 D107 -0.00654 0.00000 0.00001 0.00011 0.00012 -0.00642 D108 3.13867 0.00000 -0.00005 0.00016 0.00011 3.13878 D109 -0.00449 0.00000 0.00003 0.00003 0.00006 -0.00443 D110 -3.13955 -0.00000 0.00003 -0.00005 -0.00002 -3.13957 D111 3.12417 0.00000 -0.00003 0.00019 0.00016 3.12433 D112 -0.01089 0.00000 -0.00003 0.00011 0.00008 -0.01081 D113 0.00102 -0.00000 0.00002 -0.00006 -0.00004 0.00098 D114 -3.13828 0.00000 -0.00004 0.00003 -0.00001 -3.13829 D115 3.13893 -0.00000 0.00008 -0.00011 -0.00003 3.13890 D116 -0.00037 -0.00000 0.00002 -0.00002 0.00000 -0.00036 D117 -0.00117 0.00000 -0.00000 0.00002 0.00002 -0.00115 D118 -3.13989 -0.00000 0.00007 -0.00008 -0.00001 -3.13991 D119 3.13392 0.00000 -0.00000 0.00010 0.00010 3.13402 D120 -0.00480 0.00000 0.00007 -0.00001 0.00007 -0.00474 D121 0.00290 -0.00000 -0.00003 -0.00000 -0.00003 0.00287 D122 -3.14157 0.00000 -0.00010 0.00010 0.00000 -3.14156 D123 -3.14097 -0.00000 0.00003 -0.00010 -0.00006 -3.14104 D124 -0.00225 -0.00000 -0.00004 0.00001 -0.00003 -0.00228 Item Value Threshold Converged? Maximum Force 0.000151 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.015757 0.000006 NO RMS Displacement 0.003825 0.000004 NO Predicted change in Energy=-9.984606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761789 -1.635494 2.627561 2 9 0 -3.561920 -1.014300 1.753287 3 9 0 -6.954297 -0.904545 -1.477676 4 8 0 -0.769803 0.273002 -1.204727 5 7 0 -2.135928 1.986411 0.761693 6 7 0 1.555759 -1.069554 0.258243 7 7 0 -1.851733 2.695647 -0.352395 8 7 0 -3.724552 3.484825 0.625182 9 7 0 8.612544 0.934051 -1.741867 10 6 0 -1.497451 -0.217281 -0.101999 11 6 0 -0.873584 -1.583710 0.305861 12 6 0 -1.379888 0.793657 1.066713 13 6 0 -2.971603 -0.418871 -0.465665 14 6 0 -0.803330 -2.538324 -0.887366 15 6 0 0.488927 -1.407551 0.914985 16 6 0 -3.934090 -0.801385 0.469425 17 6 0 -3.417943 -0.209992 -1.771599 18 6 0 2.655415 -0.965465 1.078372 19 6 0 -5.274530 -0.971215 0.161323 20 6 0 -4.752807 -0.369394 -2.132819 21 6 0 -3.259353 2.458670 1.320743 22 6 0 2.411804 -1.235657 2.402672 23 6 0 -5.660712 -0.747601 -1.153698 24 6 0 3.942175 -0.572244 0.492020 25 6 0 -2.833174 3.582891 -0.388736 26 6 0 5.139970 -0.652522 1.219197 27 6 0 3.980199 -0.100545 -0.829329 28 6 0 6.342437 -0.264473 0.650175 29 6 0 5.177328 0.288659 -1.410146 30 6 0 6.366117 0.209732 -0.670375 31 6 0 7.603407 0.609135 -1.262489 32 1 0 -1.531899 -2.009030 1.070334 33 1 0 -0.329007 1.062814 1.195959 34 1 0 -1.763167 0.384789 2.000220 35 1 0 -0.134656 -2.137970 -1.650800 36 1 0 -1.795131 -2.676764 -1.325871 37 1 0 -0.425898 -3.513338 -0.568362 38 1 0 -0.984156 1.222874 -1.279645 39 1 0 -2.686499 0.079643 -2.517870 40 1 0 -5.988678 -1.264905 0.921887 41 1 0 -5.089557 -0.205292 -3.150661 42 1 0 -3.686362 2.036657 2.219454 43 1 0 3.095308 -1.210838 3.240036 44 1 0 -2.897238 4.325464 -1.172022 45 1 0 5.138845 -1.032547 2.235825 46 1 0 3.053692 -0.041802 -1.390416 47 1 0 7.265167 -0.330938 1.217526 48 1 0 5.199661 0.655445 -2.431383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454739 0.000000 3 F 8.770703 4.686084 0.000000 4 O 4.546928 4.266487 6.301514 0.000000 5 N 4.999641 3.467128 6.048890 2.944295 0.000000 6 N 2.562097 5.331872 8.686869 3.057937 4.818811 7 N 5.871066 4.595906 6.345376 2.786800 1.350917 8 N 7.096086 4.641249 5.841218 4.732326 2.188060 9 N 9.344989 12.815216 15.677269 9.420930 11.086249 10 C 3.816541 2.887795 5.669390 1.409205 2.451504 11 C 2.840320 3.105869 6.373173 2.395835 3.814060 12 C 3.594968 2.915709 6.358603 2.408884 1.444747 13 C 4.998643 2.372079 4.137861 2.423391 2.826684 14 C 3.952140 4.111632 6.391564 2.829381 4.996843 15 C 1.749094 4.155329 7.834502 2.983594 4.293290 16 C 5.234937 1.353568 3.594926 3.737620 3.330256 17 C 6.233363 3.618350 3.615880 2.750868 3.589612 18 C 2.536680 6.254051 9.944026 4.298658 5.636561 19 C 6.554444 2.338641 2.347845 4.868956 4.354172 20 C 7.394254 4.115329 2.358422 4.139849 4.558077 21 C 5.885536 3.512856 5.726689 4.165694 1.340765 22 C 1.712599 6.012993 10.143499 5.041031 5.810026 23 C 7.505650 3.595360 1.342741 4.996522 4.854652 24 C 3.975662 7.622181 11.078051 5.078988 6.600210 25 C 7.018072 5.123817 6.189226 3.984809 2.087675 26 C 4.702998 8.725768 12.393867 6.454256 7.753191 27 C 4.966319 8.024240 10.983168 4.779433 6.655355 28 C 6.077285 9.993768 13.481119 7.369769 8.772775 29 C 6.285096 9.385067 12.190350 5.950698 7.815559 30 C 6.759418 10.292634 13.391294 7.156178 8.802964 31 C 8.184045 11.678826 14.637769 8.380153 10.042353 32 H 2.797407 2.361547 6.092179 3.311248 4.052611 33 H 3.243483 3.882878 7.410350 2.565424 2.075230 34 H 3.294010 2.292147 6.380123 3.357225 2.058663 35 H 4.400053 4.959494 6.932446 2.532820 5.180321 36 H 4.822002 3.920018 5.457178 3.125235 5.120474 37 H 3.892405 4.633561 7.088910 3.854815 5.911047 38 H 5.146342 4.566015 6.340955 0.976635 2.465082 39 H 6.427118 4.495092 4.501636 2.331407 3.833331 40 H 6.972479 2.577437 2.611548 5.841601 5.043847 41 H 8.346950 5.199700 2.600979 4.761902 5.369730 42 H 5.782498 3.088872 5.744461 4.831336 2.128717 43 H 2.449647 6.824056 11.106087 6.074272 6.612898 44 H 7.959794 6.124730 6.626171 4.577062 3.128900 45 H 4.435721 8.714154 12.651108 6.960889 8.013082 46 H 4.892526 7.388839 10.045485 3.840923 5.973054 47 H 6.781150 10.861852 14.484001 8.413845 9.693218 48 H 7.108869 9.852148 12.290720 6.106180 8.110368 6 7 8 9 10 6 N 0.000000 7 N 5.114746 0.000000 8 N 6.982743 2.255196 0.000000 9 N 7.603491 10.702100 12.818474 0.000000 10 C 3.190334 2.945058 4.381137 10.306635 0.000000 11 C 2.483613 4.438804 5.824090 10.025913 1.556498 12 C 3.569762 2.419519 3.596496 10.380584 1.549743 13 C 4.630814 3.311671 4.122586 11.732500 1.531672 14 C 3.005829 5.364681 6.862919 10.072053 2.546732 15 C 1.297568 4.890928 6.463182 8.862004 2.529169 16 C 5.500450 4.152208 4.294154 12.857665 2.570002 17 C 5.440296 3.593034 4.414775 12.084797 2.544780 18 C 1.375750 5.980403 7.791947 6.859249 4.381706 19 C 6.831685 5.042353 4.740663 14.145776 3.860581 20 C 6.782729 4.580461 4.849627 13.434449 3.839885 21 C 6.063216 2.199306 1.324088 12.354998 3.505597 22 C 2.314947 6.420537 7.943379 7.767497 4.753182 23 C 7.360346 5.196765 4.982626 14.384010 4.326668 24 C 2.448867 6.705335 8.675035 5.391802 5.483464 25 C 6.428574 1.323536 1.353588 11.825894 4.038277 26 C 3.734156 7.909744 9.800522 4.831551 6.781618 27 C 2.828375 6.485182 8.621697 4.833397 5.526960 28 C 4.869708 8.769942 10.742538 3.508805 7.876029 29 C 4.212366 7.504674 9.674787 3.511022 6.820550 30 C 5.063442 8.591504 10.687670 2.592136 7.895637 31 C 6.457915 9.725301 11.838730 1.163499 9.211694 32 H 3.328023 4.925489 5.931975 10.930687 2.141475 33 H 2.996440 2.717028 4.209709 9.412690 2.165317 34 H 4.020556 3.298895 3.917650 11.043563 2.202821 35 H 2.764681 5.291320 7.048636 9.271414 2.818695 36 H 4.039926 5.460189 6.744957 11.024098 2.763246 37 H 3.253047 6.374256 7.828151 10.141489 3.497100 38 H 3.751199 1.944619 4.031694 9.612164 1.929862 39 H 5.198482 3.497084 4.748851 11.357842 2.708954 40 H 7.576088 5.867204 5.270126 15.004222 4.724085 41 H 7.518498 5.170034 5.453182 13.821374 4.711446 42 H 6.401150 3.227156 2.154148 12.968071 3.906496 43 H 3.358759 7.255302 8.683156 7.736911 5.766262 44 H 7.140103 2.102658 2.149666 12.012555 4.872462 45 H 4.092762 8.334656 10.077728 5.635258 7.083113 46 H 2.453193 5.712644 7.902171 5.654789 4.733255 47 H 5.836361 9.733588 11.648383 3.489073 8.862140 48 H 4.846414 7.629336 9.848327 3.492968 7.144157 11 12 13 14 15 11 C 0.000000 12 C 2.546981 0.000000 13 C 2.520672 2.520310 0.000000 14 C 1.529710 3.905501 3.061261 0.000000 15 C 1.502831 2.891506 3.854731 2.489386 0.000000 16 C 3.163144 3.069993 1.395381 3.828772 4.486540 17 C 3.560435 3.635518 1.395819 3.610983 4.890349 18 C 3.665084 4.402081 5.860559 4.277959 2.217162 19 C 4.445713 4.370668 2.449831 4.852547 5.828879 20 C 4.740263 4.792314 2.440192 4.674803 6.151638 21 C 4.802366 2.523726 3.399161 5.989804 5.400177 22 C 3.912996 4.503313 6.154313 4.781044 2.437256 23 C 5.074050 5.062722 2.795132 5.183800 6.521736 24 C 4.924353 5.524518 6.981476 5.318646 3.577926 25 C 5.569221 3.465573 4.004894 6.468243 6.135190 26 C 6.153384 6.680062 8.288002 6.581541 4.721739 27 C 5.200736 5.755441 6.968583 5.369199 4.115808 28 C 7.343698 7.805603 9.381913 7.654830 5.969952 29 C 6.562316 7.027584 8.233938 6.635768 5.501315 30 C 7.522150 7.959838 9.361093 7.681137 6.298438 31 C 8.895374 9.282177 10.654697 8.984456 7.708712 32 H 1.094849 2.806809 2.638304 2.154890 2.114154 33 H 2.844807 1.092474 3.455387 4.187293 2.617377 34 H 2.745396 1.088812 2.861255 4.219483 3.076060 35 H 2.163733 4.186874 3.522515 1.090981 2.739638 36 H 2.169461 4.235646 2.687400 1.093216 3.442275 37 H 2.165214 4.704654 4.008352 1.093101 2.733415 38 H 3.225363 2.417896 2.703301 3.785920 3.729008 39 H 3.745245 3.881531 2.131043 3.613672 4.907094 40 H 5.161909 5.049713 3.426925 5.637626 6.479179 41 H 5.623345 5.704892 3.426449 5.379339 7.006739 42 H 4.967958 2.862461 3.708148 6.236557 5.567517 43 H 4.949800 5.363647 7.153100 5.830698 3.498254 44 H 6.418540 4.448364 4.797206 7.181718 6.977763 45 H 6.338600 6.869914 8.570532 6.879762 4.848400 46 H 4.547344 5.137324 6.107497 4.621937 3.709199 47 H 8.284916 8.719199 10.374600 8.625762 6.867900 48 H 7.027846 7.452934 8.472765 6.972808 6.135563 16 17 18 19 20 16 C 0.000000 17 C 2.374518 0.000000 18 C 6.619616 6.751203 0.000000 19 C 1.385839 2.786137 7.982797 0.000000 20 C 2.761989 1.392031 8.096221 2.428470 0.000000 21 C 3.436273 4.087724 6.838708 4.143586 4.706957 22 C 6.648038 7.243098 1.373361 8.010825 8.523658 23 C 2.370368 2.387643 8.613221 1.388675 1.387808 24 C 7.879629 7.708860 1.467713 9.231261 9.084802 25 C 4.601122 4.079243 7.277675 5.196409 4.727301 26 C 9.106200 9.076264 2.508143 10.472941 10.449077 27 C 8.050708 7.458710 2.478400 9.348234 8.833842 28 C 10.292130 10.056489 3.777416 11.648708 11.439428 29 C 9.366905 8.617308 3.758404 10.644160 9.978120 30 C 10.412288 9.854780 4.267143 11.729919 11.229630 31 C 11.751720 11.063468 5.695754 13.052433 12.425418 32 H 2.754999 3.856200 4.315401 3.988816 4.829373 33 H 4.123070 4.468552 3.610335 5.446645 5.718565 34 H 2.909166 4.161570 4.711354 4.189268 5.156428 35 H 4.551649 3.809418 4.075248 5.573456 4.968654 36 H 3.363818 2.986160 5.340065 4.150525 3.837052 37 H 4.554020 4.616514 4.324104 5.523049 5.572616 38 H 3.982333 2.866783 4.857524 5.029684 4.179229 39 H 3.355088 1.084352 6.523899 3.870436 2.149308 40 H 2.154276 3.869933 8.650693 1.083845 3.414754 41 H 3.846486 2.167056 8.857042 3.404422 1.084589 42 H 3.343419 4.587808 7.108652 3.975610 5.086125 43 H 7.566794 8.278926 2.219573 8.921328 9.548220 44 H 5.482152 4.604453 7.993132 5.956856 5.138868 45 H 9.246174 9.484443 2.740734 10.618178 10.833725 46 H 7.270836 6.485032 2.665838 8.522381 7.848560 47 H 11.234069 11.094067 4.655298 12.600378 12.476297 48 H 9.693422 8.686046 4.628057 10.912232 10.009548 21 22 23 24 25 21 C 0.000000 22 C 6.854243 0.000000 23 C 4.708456 8.834675 0.000000 24 C 7.857177 2.536285 9.744464 0.000000 25 C 2.089934 7.649847 5.228126 7.996638 0.000000 26 C 8.957593 3.030437 11.058681 1.403548 9.170343 27 C 7.973927 3.767516 9.668044 1.403535 7.757827 28 C 10.002977 4.411839 12.147550 2.425077 10.003668 29 C 9.129310 4.950681 10.890488 2.425901 8.721432 30 C 10.083251 5.212423 12.074548 2.799669 9.802268 31 C 11.317837 6.617356 13.333770 4.228307 10.887097 32 H 4.796577 4.233914 4.856400 5.688961 5.923832 33 H 3.248217 3.775072 6.101276 4.627303 3.890103 34 H 2.645986 4.496465 5.140075 5.978420 4.132781 35 H 6.302611 4.871269 5.719924 4.864537 6.450043 36 H 5.959966 5.803200 4.323659 6.375767 6.413971 37 H 6.874741 4.697598 5.949387 5.371638 7.495579 38 H 3.669569 5.579997 5.076299 5.534435 3.127662 39 H 4.552239 7.206556 3.375091 7.309153 4.102130 40 H 4.633930 8.530045 2.164074 9.964256 5.930941 41 H 5.517228 9.389973 2.146668 9.745561 5.202867 42 H 1.080792 6.923094 4.798782 8.245299 3.149829 43 H 7.584899 1.081190 9.807516 2.945602 8.443620 44 H 3.135271 8.478822 5.776947 8.575205 1.081229 45 H 9.140881 2.739679 11.322566 2.164429 9.578291 46 H 7.311449 4.028005 8.746143 2.148101 6.985481 47 H 10.888438 5.077225 13.148181 3.409819 10.948726 48 H 9.427883 5.892071 11.024914 3.410979 8.790266 26 27 28 29 30 26 C 0.000000 27 C 2.417894 0.000000 28 C 1.385747 2.792127 0.000000 29 C 2.792967 1.386343 2.430711 0.000000 30 C 2.411929 2.411252 1.403312 1.402394 0.000000 31 C 3.717400 3.717379 2.451840 2.451605 1.428639 32 H 6.810001 6.134677 8.076211 7.513048 8.386395 33 H 5.731721 4.901475 6.824056 6.140915 7.002545 34 H 7.024195 6.420916 8.242875 7.733713 8.558503 35 H 6.185881 4.664542 7.124410 5.844966 6.980901 36 H 7.659671 6.343335 8.714581 7.577337 8.681445 37 H 6.508342 5.579332 7.605939 6.823483 7.746167 38 H 6.875045 5.157426 7.721099 6.233271 7.444741 39 H 8.703756 6.879572 9.574791 7.944213 9.240131 40 H 11.149449 10.188278 12.374615 11.512238 12.543955 41 H 11.132786 9.362694 12.047421 10.425081 11.728449 42 H 9.280966 8.522844 10.408393 9.736246 10.617961 43 H 2.928506 4.309932 4.259910 5.311073 5.292213 44 H 9.751666 8.185727 10.476618 9.030565 10.148923 45 H 1.085335 3.406796 2.133743 3.878166 3.390495 46 H 3.396413 1.084752 3.876782 2.149285 3.399101 47 H 2.149390 3.877332 1.085235 3.412863 2.159812 48 H 3.878283 2.150624 3.412944 1.085336 2.158802 31 32 33 34 35 31 C 0.000000 32 H 9.785227 0.000000 33 H 8.317030 3.301357 0.000000 34 H 9.921104 2.578477 1.778586 0.000000 35 H 8.220401 3.061614 4.287986 4.727189 0.000000 36 H 9.956589 2.501390 4.742740 4.520731 1.775685 37 H 9.052421 2.484251 4.905444 4.856058 1.774297 38 H 8.609483 4.033314 2.565824 3.473724 3.486356 39 H 10.379717 4.309392 4.507430 4.621558 3.490204 40 H 13.893462 4.520911 6.125787 4.662535 6.453722 41 H 12.858454 5.807513 6.569935 6.159923 5.525928 42 H 11.900446 4.725439 3.642491 2.544682 6.709768 43 H 6.626310 5.172597 4.590607 5.261934 5.934013 44 H 11.139247 6.856976 4.779962 5.184415 7.045358 45 H 4.583382 6.841835 5.947206 7.049973 6.643615 46 H 4.597825 5.563534 4.399110 5.905974 3.824563 47 H 2.673690 8.956898 7.721042 9.090417 8.139412 48 H 2.673286 8.042098 6.624932 8.257925 6.071854 36 37 38 39 40 36 H 0.000000 37 H 1.774395 0.000000 38 H 3.983339 4.821750 0.000000 39 H 3.132599 4.671232 2.395444 0.000000 40 H 4.963023 6.182299 6.006748 4.954202 0.000000 41 H 4.504584 6.273847 4.732302 2.501260 4.303121 42 H 6.193740 7.014626 4.495314 5.222247 4.229024 43 H 6.849295 5.674882 6.556866 8.261242 9.375262 44 H 7.090099 8.241283 3.646578 4.459004 6.722624 45 H 7.966753 6.707022 7.411922 9.223372 11.207238 46 H 5.518901 4.983460 4.232716 5.851128 9.413138 47 H 9.698493 8.512904 8.757940 10.637547 13.290000 48 H 7.826422 7.245447 6.315699 7.907626 11.836853 41 42 43 44 45 41 H 0.000000 42 H 5.986103 0.000000 43 H 10.432840 7.588073 0.000000 44 H 5.408237 4.166949 9.275101 0.000000 45 H 11.589599 9.343690 2.283915 10.242086 0.000000 46 H 8.332928 7.923350 4.775926 7.384732 4.298729 47 H 13.104810 11.249237 4.717255 11.430944 2.459763 48 H 10.350180 10.124200 6.330585 8.978574 4.963451 46 47 48 46 H 0.000000 47 H 4.962004 0.000000 48 H 2.484944 4.307412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866466 0.0628435 0.0601940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4569131183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.4026350336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000202 -0.000114 -0.000420 Rot= 1.000000 0.000007 0.000013 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1022. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2232 2133. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1022. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2816 2471. Error on total polarization charges = 0.01039 SCF Done: E(RAPFD) = -1794.26257319 A.U. after 8 cycles NFock= 8 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 0.000015481 0.000004238 0.000039828 2 9 -0.000019118 -0.000008516 -0.000001046 3 9 0.000016692 -0.000001072 0.000002799 4 8 0.000030661 -0.000056848 0.000009372 5 7 -0.000026000 -0.000034602 -0.000096837 6 7 -0.000024979 0.000029704 -0.000034828 7 7 0.000033102 0.000012328 0.000033460 8 7 -0.000085908 0.000043027 0.000023414 9 7 0.000003577 0.000043356 -0.000126473 10 6 0.000048614 0.000048806 -0.000050572 11 6 -0.000014613 -0.000059906 0.000056225 12 6 0.000038369 0.000009729 0.000031591 13 6 -0.000012512 -0.000028343 0.000046194 14 6 -0.000002900 0.000003226 -0.000009096 15 6 -0.000015901 0.000003154 -0.000037197 16 6 -0.000026055 -0.000009867 -0.000016493 17 6 -0.000034337 -0.000002202 -0.000042614 18 6 0.000018891 -0.000032196 0.000017584 19 6 0.000035780 -0.000003865 0.000044076 20 6 0.000031737 0.000017698 -0.000009350 21 6 0.000020910 0.000073322 0.000014614 22 6 -0.000016059 0.000001590 -0.000020212 23 6 -0.000039109 0.000004513 -0.000004177 24 6 -0.000017272 0.000004603 0.000016761 25 6 0.000007539 -0.000053292 0.000056901 26 6 0.000023639 -0.000010464 0.000039939 27 6 0.000013487 0.000015895 -0.000077384 28 6 0.000067744 -0.000010724 0.000049264 29 6 -0.000045239 0.000002953 -0.000030845 30 6 -0.000056943 0.000039562 -0.000139830 31 6 0.000010316 -0.000084091 0.000254546 32 1 0.000020727 0.000008085 -0.000027517 33 1 -0.000008845 0.000005921 0.000021909 34 1 0.000011907 0.000011847 -0.000010891 35 1 0.000003279 -0.000007126 -0.000019294 36 1 0.000010437 0.000005865 0.000008289 37 1 -0.000007577 0.000011714 0.000005524 38 1 -0.000012067 0.000015884 0.000005395 39 1 -0.000012174 0.000000653 -0.000000888 40 1 -0.000008779 -0.000002733 0.000005073 41 1 -0.000004688 0.000002232 -0.000009488 42 1 0.000011379 -0.000004464 -0.000014276 43 1 0.000000170 -0.000010794 0.000008233 44 1 0.000003791 -0.000013553 0.000008587 45 1 0.000012240 0.000014022 -0.000022174 46 1 0.000020104 0.000005655 0.000002458 47 1 -0.000006290 -0.000005935 0.000006286 48 1 -0.000013208 0.000001013 -0.000006841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254546 RMS 0.000039034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246672 RMS 0.000025402 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= -5.38D-07 DEPred=-9.98D-07 R= 5.39D-01 Trust test= 5.39D-01 RLast= 1.23D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00212 0.00378 0.00547 0.00664 0.00872 Eigenvalues --- 0.01002 0.01174 0.01304 0.01509 0.01685 Eigenvalues --- 0.01694 0.01723 0.01792 0.01881 0.01987 Eigenvalues --- 0.02056 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02167 0.02171 0.02184 0.02190 0.02198 Eigenvalues --- 0.02202 0.02219 0.02223 0.02241 0.02248 Eigenvalues --- 0.02260 0.02402 0.02443 0.02503 0.02546 Eigenvalues --- 0.02594 0.02716 0.03974 0.04691 0.04891 Eigenvalues --- 0.05311 0.05471 0.05647 0.05685 0.05943 Eigenvalues --- 0.06383 0.06965 0.07849 0.09231 0.12658 Eigenvalues --- 0.14385 0.15903 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16013 0.16037 0.16137 0.16148 0.16852 Eigenvalues --- 0.17169 0.18692 0.19997 0.21854 0.22261 Eigenvalues --- 0.22459 0.22911 0.23335 0.23628 0.24069 Eigenvalues --- 0.24159 0.24476 0.24525 0.24916 0.24991 Eigenvalues --- 0.25000 0.25117 0.25245 0.25752 0.27306 Eigenvalues --- 0.27464 0.28147 0.29138 0.29294 0.29864 Eigenvalues --- 0.30266 0.32181 0.32858 0.34216 0.34414 Eigenvalues --- 0.34451 0.34497 0.34643 0.34863 0.35282 Eigenvalues --- 0.35331 0.35346 0.35390 0.35436 0.35507 Eigenvalues --- 0.35569 0.35758 0.35882 0.35894 0.36042 Eigenvalues --- 0.37104 0.39672 0.41207 0.41571 0.42213 Eigenvalues --- 0.42785 0.43009 0.44677 0.45384 0.46141 Eigenvalues --- 0.46565 0.46833 0.47291 0.47383 0.47606 Eigenvalues --- 0.47785 0.47972 0.48883 0.50706 0.52123 Eigenvalues --- 0.52685 0.53338 0.55316 0.56361 0.60445 Eigenvalues --- 0.62722 0.65346 1.26167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.46721142D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70554 0.58744 0.03029 -0.08428 -0.18461 RFO-DIIS coefs: -0.00978 -0.01041 -0.03419 Iteration 1 RMS(Cart)= 0.00216170 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30531 0.00003 -0.00024 0.00017 -0.00006 3.30525 R2 3.23634 -0.00002 0.00001 -0.00002 -0.00001 3.23633 R3 2.55787 -0.00001 -0.00010 0.00005 -0.00005 2.55782 R4 2.53741 -0.00002 0.00014 -0.00010 0.00003 2.53745 R5 2.66301 -0.00001 0.00014 -0.00012 0.00002 2.66303 R6 1.84557 0.00002 0.00006 -0.00003 0.00003 1.84560 R7 2.55286 -0.00006 0.00008 -0.00010 -0.00003 2.55283 R8 2.73018 0.00004 0.00015 -0.00010 0.00005 2.73023 R9 2.53368 0.00005 -0.00014 0.00013 -0.00001 2.53367 R10 2.45205 0.00002 0.00006 -0.00002 0.00004 2.45209 R11 2.59979 0.00004 -0.00011 0.00011 -0.00000 2.59979 R12 2.50112 0.00001 0.00000 0.00000 0.00000 2.50112 R13 2.50216 -0.00001 0.00010 -0.00009 0.00002 2.50218 R14 2.55791 0.00001 -0.00009 0.00008 -0.00001 2.55790 R15 2.19870 0.00007 -0.00004 0.00005 0.00001 2.19870 R16 2.94136 0.00002 -0.00033 0.00031 -0.00002 2.94134 R17 2.92859 0.00007 -0.00008 0.00013 0.00004 2.92863 R18 2.89444 0.00007 -0.00038 0.00047 0.00010 2.89454 R19 2.89073 0.00000 -0.00007 0.00010 0.00002 2.89076 R20 2.83994 -0.00002 0.00010 -0.00008 0.00002 2.83996 R21 2.06896 -0.00003 0.00014 -0.00017 -0.00003 2.06893 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05756 -0.00002 0.00007 -0.00009 -0.00002 2.05754 R24 2.63689 0.00003 -0.00008 0.00016 0.00008 2.63697 R25 2.63772 0.00006 -0.00019 0.00019 0.00000 2.63772 R26 2.06166 0.00001 -0.00005 0.00004 -0.00000 2.06165 R27 2.06588 -0.00001 0.00005 -0.00007 -0.00001 2.06587 R28 2.06566 -0.00001 0.00003 -0.00004 -0.00001 2.06565 R29 2.61886 -0.00002 0.00005 -0.00007 -0.00002 2.61884 R30 2.63056 -0.00002 0.00009 -0.00007 0.00002 2.63058 R31 2.04913 -0.00001 0.00001 -0.00002 -0.00001 2.04912 R32 2.59528 0.00000 0.00004 -0.00003 0.00001 2.59529 R33 2.77358 0.00002 -0.00004 0.00008 0.00003 2.77361 R34 2.62422 0.00003 -0.00005 0.00007 0.00002 2.62423 R35 2.04817 0.00001 -0.00003 0.00004 0.00001 2.04818 R36 2.62258 0.00002 -0.00007 0.00005 -0.00002 2.62255 R37 2.04958 0.00001 -0.00004 0.00005 0.00001 2.04959 R38 2.04240 -0.00002 0.00003 -0.00004 -0.00001 2.04239 R39 2.04315 0.00001 -0.00003 0.00004 0.00001 2.04316 R40 2.65232 0.00005 -0.00006 0.00009 0.00004 2.65236 R41 2.65230 0.00007 -0.00019 0.00025 0.00006 2.65235 R42 2.04323 -0.00001 0.00003 -0.00004 -0.00001 2.04322 R43 2.61868 -0.00001 0.00003 -0.00006 -0.00003 2.61865 R44 2.05099 -0.00002 0.00004 -0.00005 -0.00001 2.05097 R45 2.61981 -0.00003 0.00010 -0.00012 -0.00002 2.61979 R46 2.04988 -0.00002 0.00005 -0.00007 -0.00002 2.04986 R47 2.65187 0.00004 -0.00012 0.00016 0.00004 2.65192 R48 2.05080 -0.00000 -0.00001 0.00001 0.00001 2.05080 R49 2.65014 0.00004 -0.00008 0.00009 0.00002 2.65016 R50 2.05099 0.00000 -0.00003 0.00004 0.00001 2.05100 R51 2.69974 -0.00005 0.00012 -0.00015 -0.00004 2.69970 A1 1.56210 -0.00001 0.00006 -0.00004 0.00002 1.56212 A2 1.85988 -0.00002 0.00006 -0.00018 -0.00012 1.85977 A3 2.09146 0.00003 0.00022 -0.00012 0.00009 2.09155 A4 1.91263 -0.00001 -0.00010 0.00013 0.00003 1.91266 A5 2.26691 -0.00002 -0.00007 0.00004 -0.00003 2.26688 A6 1.95537 -0.00002 0.00001 -0.00002 -0.00001 1.95536 A7 1.79116 -0.00002 0.00022 -0.00027 -0.00005 1.79111 A8 1.79084 -0.00008 0.00020 -0.00025 -0.00006 1.79079 A9 1.87918 -0.00001 -0.00011 -0.00008 -0.00018 1.87899 A10 1.90075 0.00001 0.00034 -0.00040 -0.00006 1.90069 A11 1.93581 0.00001 0.00011 -0.00005 0.00006 1.93586 A12 1.92267 -0.00001 0.00014 -0.00002 0.00011 1.92278 A13 1.90968 -0.00001 -0.00011 0.00022 0.00011 1.90979 A14 1.91550 0.00001 -0.00035 0.00032 -0.00003 1.91547 A15 1.94105 0.00001 -0.00016 0.00017 0.00001 1.94106 A16 1.94625 -0.00001 0.00017 -0.00017 0.00000 1.94625 A17 1.85772 0.00000 0.00005 0.00006 0.00010 1.85782 A18 1.92588 0.00000 0.00003 -0.00002 0.00001 1.92589 A19 1.90693 -0.00001 -0.00011 0.00003 -0.00008 1.90685 A20 1.88354 0.00000 0.00003 -0.00006 -0.00004 1.88350 A21 1.91732 0.00007 0.00016 -0.00011 0.00005 1.91737 A22 1.90176 -0.00002 0.00014 -0.00013 0.00001 1.90177 A23 1.88264 -0.00003 -0.00022 0.00011 -0.00011 1.88253 A24 1.89959 -0.00000 0.00009 0.00006 0.00014 1.89974 A25 1.95509 -0.00002 -0.00026 0.00017 -0.00009 1.95499 A26 1.90678 0.00000 0.00011 -0.00010 0.00001 1.90679 A27 2.14222 0.00003 -0.00043 0.00043 0.00001 2.14223 A28 2.10622 -0.00001 0.00026 -0.00026 0.00000 2.10623 A29 2.03469 -0.00002 0.00017 -0.00018 -0.00001 2.03468 A30 1.92302 0.00003 -0.00010 0.00018 0.00009 1.92311 A31 1.92863 -0.00001 -0.00001 -0.00003 -0.00003 1.92859 A32 1.92288 -0.00002 0.00009 -0.00012 -0.00003 1.92284 A33 1.89846 -0.00001 -0.00000 -0.00000 -0.00000 1.89846 A34 1.89643 -0.00000 -0.00002 0.00001 -0.00001 1.89642 A35 1.89374 0.00001 0.00003 -0.00004 -0.00001 1.89373 A36 1.98368 0.00001 -0.00001 0.00000 -0.00000 1.98368 A37 2.12118 -0.00002 0.00010 -0.00005 0.00005 2.12123 A38 2.17828 0.00001 -0.00010 0.00005 -0.00005 2.17823 A39 2.08184 0.00002 -0.00018 0.00025 0.00006 2.08190 A40 2.04603 -0.00003 0.00028 -0.00032 -0.00004 2.04599 A41 2.15529 0.00001 -0.00010 0.00007 -0.00002 2.15527 A42 2.13209 0.00001 -0.00009 0.00011 0.00002 2.13211 A43 2.05802 0.00000 0.00010 -0.00005 0.00005 2.05806 A44 2.09306 -0.00002 -0.00001 -0.00006 -0.00007 2.09299 A45 2.00222 0.00000 0.00001 -0.00001 0.00000 2.00222 A46 2.07474 0.00003 -0.00010 0.00015 0.00005 2.07479 A47 2.20614 -0.00003 0.00010 -0.00015 -0.00005 2.20608 A48 2.04854 0.00000 -0.00002 0.00003 0.00000 2.04855 A49 2.11124 0.00000 -0.00003 0.00004 0.00000 2.11124 A50 2.12340 -0.00001 0.00006 -0.00006 -0.00001 2.12339 A51 2.06629 -0.00000 -0.00002 -0.00001 -0.00003 2.06626 A52 2.12226 0.00000 -0.00005 0.00004 -0.00001 2.12225 A53 2.09464 0.00000 0.00007 -0.00003 0.00004 2.09468 A54 1.92658 0.00005 -0.00005 0.00006 0.00001 1.92659 A55 2.14150 -0.00003 0.00015 -0.00011 0.00004 2.14154 A56 2.21506 -0.00001 -0.00010 0.00005 -0.00005 2.21501 A57 1.92139 0.00002 -0.00007 0.00006 -0.00001 1.92138 A58 2.10916 -0.00002 -0.00002 -0.00002 -0.00004 2.10913 A59 2.25256 0.00000 0.00008 -0.00004 0.00005 2.25261 A60 2.06869 0.00000 -0.00006 0.00003 -0.00002 2.06867 A61 2.08504 -0.00000 0.00000 -0.00001 -0.00001 2.08503 A62 2.12946 0.00000 0.00006 -0.00003 0.00003 2.12949 A63 2.12455 -0.00003 0.00017 -0.00022 -0.00005 2.12450 A64 2.08277 0.00002 -0.00007 0.00012 0.00005 2.08282 A65 2.07586 0.00001 -0.00010 0.00010 0.00000 2.07586 A66 2.00334 0.00007 -0.00026 0.00033 0.00007 2.00341 A67 2.12260 -0.00004 0.00016 -0.00022 -0.00006 2.12254 A68 2.15722 -0.00003 0.00010 -0.00011 -0.00001 2.15722 A69 2.10804 0.00000 0.00006 -0.00005 0.00000 2.10805 A70 2.09953 0.00001 -0.00003 0.00007 0.00004 2.09957 A71 2.07554 -0.00001 -0.00003 -0.00001 -0.00004 2.07550 A72 2.10851 -0.00000 0.00002 -0.00001 0.00001 2.10851 A73 2.07376 0.00001 -0.00004 0.00008 0.00004 2.07379 A74 2.10092 -0.00001 0.00002 -0.00007 -0.00004 2.10087 A75 2.08941 -0.00003 0.00009 -0.00011 -0.00002 2.08939 A76 2.10131 0.00000 0.00002 -0.00005 -0.00003 2.10129 A77 2.09244 0.00003 -0.00011 0.00016 0.00005 2.09249 A78 2.08885 -0.00002 0.00012 -0.00015 -0.00003 2.08882 A79 2.10233 -0.00000 -0.00002 -0.00000 -0.00002 2.10231 A80 2.09201 0.00002 -0.00010 0.00015 0.00005 2.09206 A81 2.09568 0.00004 -0.00018 0.00023 0.00004 2.09572 A82 2.09336 -0.00008 0.00009 -0.00014 -0.00005 2.09331 A83 2.09415 0.00003 0.00009 -0.00009 0.00001 2.09415 A84 3.13884 0.00025 0.00167 0.00125 0.00292 3.14177 A85 3.14116 0.00000 0.00011 -0.00007 0.00004 3.14120 D1 0.00524 -0.00001 0.00001 -0.00010 -0.00009 0.00515 D2 -3.12622 -0.00001 0.00022 -0.00034 -0.00012 -3.12634 D3 -0.00435 0.00000 0.00024 -0.00023 0.00001 -0.00434 D4 3.12542 0.00001 -0.00007 0.00021 0.00014 3.12556 D5 -2.85245 -0.00000 -0.00106 0.00052 -0.00054 -2.85298 D6 -0.76792 -0.00001 -0.00077 0.00023 -0.00054 -0.76846 D7 1.34185 0.00001 -0.00092 0.00033 -0.00059 1.34126 D8 3.00423 0.00000 -0.00016 0.00056 0.00040 3.00463 D9 0.01368 -0.00002 -0.00045 0.00026 -0.00019 0.01349 D10 -1.01219 -0.00002 0.00060 -0.00003 0.00057 -1.01162 D11 1.06736 0.00001 0.00088 -0.00011 0.00078 1.06814 D12 3.13546 -0.00002 0.00096 -0.00024 0.00072 3.13618 D13 1.94359 0.00001 0.00097 0.00034 0.00131 1.94490 D14 -2.26005 0.00003 0.00125 0.00027 0.00152 -2.25853 D15 -0.19195 0.00000 0.00133 0.00014 0.00147 -0.19049 D16 -0.02102 0.00002 0.00054 -0.00034 0.00020 -0.02082 D17 3.12972 0.00001 0.00022 -0.00002 0.00021 3.12993 D18 -2.99167 -0.00001 0.00017 -0.00066 -0.00049 -2.99216 D19 0.15907 -0.00002 -0.00014 -0.00034 -0.00048 0.15859 D20 -0.00452 0.00001 -0.00025 0.00040 0.00015 -0.00438 D21 3.12655 0.00001 -0.00047 0.00065 0.00018 3.12672 D22 0.00106 -0.00001 0.00045 -0.00059 -0.00014 0.00092 D23 -3.12723 -0.00001 0.00007 -0.00026 -0.00019 -3.12742 D24 -0.00230 0.00001 0.00024 -0.00011 0.00013 -0.00217 D25 3.13213 0.00001 0.00006 0.00008 0.00014 3.13227 D26 0.01811 -0.00001 -0.00036 0.00024 -0.00011 0.01799 D27 -3.13312 -0.00000 -0.00002 -0.00010 -0.00012 -3.13323 D28 -0.00975 0.00000 0.00007 -0.00008 -0.00001 -0.00977 D29 3.13916 0.00000 0.00025 -0.00027 -0.00002 3.13914 D30 -0.93590 -0.00000 -0.00105 -0.00012 -0.00117 -0.93708 D31 1.22189 0.00000 -0.00101 -0.00015 -0.00116 1.22073 D32 -3.01127 0.00000 -0.00085 -0.00029 -0.00114 -3.01241 D33 -3.00643 -0.00000 -0.00147 0.00041 -0.00105 -3.00748 D34 -0.84863 -0.00000 -0.00142 0.00038 -0.00104 -0.84967 D35 1.20139 -0.00000 -0.00127 0.00025 -0.00102 1.20038 D36 1.16950 -0.00001 -0.00104 -0.00011 -0.00115 1.16835 D37 -2.95589 -0.00000 -0.00100 -0.00014 -0.00114 -2.95703 D38 -0.90586 -0.00000 -0.00085 -0.00027 -0.00112 -0.90698 D39 1.23612 0.00002 0.00021 0.00005 0.00027 1.23639 D40 -0.84475 0.00001 -0.00011 0.00025 0.00014 -0.84461 D41 -2.95509 0.00002 -0.00013 0.00022 0.00010 -2.95499 D42 -2.98980 0.00001 0.00036 -0.00029 0.00007 -2.98973 D43 1.21250 -0.00000 0.00004 -0.00010 -0.00006 1.21245 D44 -0.89783 0.00001 0.00002 -0.00012 -0.00010 -0.89793 D45 -0.88604 0.00000 0.00008 0.00017 0.00026 -0.88579 D46 -2.96692 -0.00001 -0.00024 0.00036 0.00013 -2.96680 D47 1.20593 -0.00000 -0.00026 0.00034 0.00008 1.20601 D48 -3.05646 -0.00002 -0.00045 0.00018 -0.00028 -3.05674 D49 0.07389 -0.00002 -0.00032 -0.00008 -0.00040 0.07349 D50 1.15617 -0.00000 -0.00032 0.00017 -0.00015 1.15602 D51 -1.99667 -0.00000 -0.00018 -0.00009 -0.00028 -1.99694 D52 -0.95544 0.00000 -0.00019 -0.00014 -0.00034 -0.95578 D53 2.17491 0.00001 -0.00006 -0.00040 -0.00046 2.17445 D54 1.11559 -0.00000 -0.00025 0.00022 -0.00003 1.11556 D55 -0.98287 -0.00001 -0.00018 0.00012 -0.00006 -0.98292 D56 -3.07534 0.00000 -0.00028 0.00028 -0.00000 -3.07535 D57 -1.05376 0.00000 -0.00038 0.00034 -0.00004 -1.05381 D58 3.13097 -0.00000 -0.00031 0.00024 -0.00007 3.13089 D59 1.03849 0.00001 -0.00041 0.00039 -0.00002 1.03847 D60 -3.12197 -0.00000 -0.00036 0.00041 0.00005 -3.12192 D61 1.06276 -0.00000 -0.00029 0.00031 0.00002 1.06278 D62 -1.02972 0.00000 -0.00039 0.00046 0.00008 -1.02964 D63 1.88055 -0.00001 -0.00105 0.00013 -0.00091 1.87964 D64 -1.24973 -0.00001 -0.00081 -0.00014 -0.00095 -1.25068 D65 -2.23627 -0.00000 -0.00111 0.00021 -0.00090 -2.23717 D66 0.91664 -0.00000 -0.00087 -0.00006 -0.00094 0.91570 D67 -0.15381 -0.00000 -0.00122 0.00020 -0.00102 -0.15483 D68 2.99909 -0.00000 -0.00098 -0.00008 -0.00105 2.99804 D69 -0.00712 -0.00000 -0.00028 0.00015 -0.00014 -0.00725 D70 3.12636 -0.00000 0.00001 -0.00017 -0.00016 3.12620 D71 -3.13790 -0.00000 -0.00041 0.00040 -0.00002 -3.13792 D72 -0.00442 -0.00000 -0.00012 0.00008 -0.00004 -0.00446 D73 -3.12863 0.00000 0.00000 0.00015 0.00016 -3.12847 D74 0.01958 0.00000 0.00006 0.00010 0.00016 0.01974 D75 0.00239 0.00000 0.00013 -0.00009 0.00004 0.00243 D76 -3.13259 0.00000 0.00018 -0.00014 0.00005 -3.13255 D77 3.13659 0.00000 0.00031 -0.00033 -0.00001 3.13657 D78 -0.00261 0.00000 0.00024 -0.00027 -0.00003 -0.00264 D79 0.00295 -0.00000 0.00003 -0.00002 0.00001 0.00296 D80 -3.13625 -0.00000 -0.00005 0.00004 -0.00000 -3.13625 D81 0.00091 -0.00000 -0.00004 0.00003 -0.00001 0.00091 D82 -3.14087 -0.00000 -0.00008 0.00008 0.00000 -3.14087 D83 3.13577 0.00000 -0.00009 0.00008 -0.00001 3.13576 D84 -0.00602 0.00000 -0.00013 0.00013 -0.00000 -0.00602 D85 0.00288 0.00000 -0.00044 0.00051 0.00007 0.00296 D86 -3.12564 -0.00000 -0.00009 0.00002 -0.00007 -3.12571 D87 3.13000 0.00000 -0.00002 0.00015 0.00012 3.13013 D88 0.00148 -0.00000 0.00032 -0.00034 -0.00002 0.00146 D89 -2.96115 -0.00001 -0.00038 -0.00060 -0.00098 -2.96213 D90 0.18265 -0.00001 -0.00037 -0.00061 -0.00098 0.18167 D91 0.19546 -0.00001 -0.00081 -0.00023 -0.00103 0.19442 D92 -2.94393 -0.00001 -0.00080 -0.00023 -0.00103 -2.94496 D93 -3.14075 -0.00000 0.00009 -0.00010 -0.00001 -3.14077 D94 0.00067 0.00000 0.00007 -0.00004 0.00003 0.00070 D95 -0.00157 -0.00000 0.00017 -0.00017 0.00000 -0.00157 D96 3.13985 0.00000 0.00015 -0.00010 0.00004 3.13989 D97 3.13890 0.00000 -0.00009 0.00010 0.00001 3.13891 D98 -0.00252 -0.00000 -0.00007 0.00003 -0.00003 -0.00255 D99 -0.00250 0.00000 -0.00005 0.00005 0.00001 -0.00250 D100 3.13926 -0.00000 -0.00003 -0.00001 -0.00004 3.13922 D101 -3.13123 -0.00000 -0.00004 -0.00003 -0.00007 -3.13130 D102 0.02337 -0.00000 -0.00002 -0.00012 -0.00014 0.02324 D103 0.00817 -0.00000 -0.00005 -0.00002 -0.00007 0.00810 D104 -3.12042 -0.00000 -0.00002 -0.00011 -0.00014 -3.12055 D105 3.13303 0.00000 0.00003 0.00004 0.00006 3.13309 D106 -0.00496 0.00000 0.00000 0.00006 0.00006 -0.00490 D107 -0.00642 0.00000 0.00003 0.00003 0.00006 -0.00636 D108 3.13878 0.00000 0.00001 0.00005 0.00006 3.13884 D109 -0.00443 0.00000 0.00003 0.00001 0.00003 -0.00440 D110 -3.13957 -0.00000 0.00001 -0.00002 -0.00001 -3.13958 D111 3.12433 0.00000 0.00000 0.00010 0.00010 3.12443 D112 -0.01081 0.00000 -0.00001 0.00007 0.00006 -0.01075 D113 0.00098 -0.00000 0.00001 -0.00003 -0.00002 0.00096 D114 -3.13829 -0.00000 -0.00002 0.00001 -0.00001 -3.13830 D115 3.13890 -0.00000 0.00003 -0.00005 -0.00002 3.13888 D116 -0.00036 -0.00000 0.00000 -0.00001 -0.00001 -0.00037 D117 -0.00115 -0.00000 0.00001 -0.00000 0.00001 -0.00114 D118 -3.13991 -0.00000 0.00004 -0.00005 -0.00001 -3.13991 D119 3.13402 0.00000 0.00003 0.00003 0.00005 3.13408 D120 -0.00474 -0.00000 0.00006 -0.00002 0.00004 -0.00470 D121 0.00287 0.00000 -0.00003 0.00001 -0.00002 0.00285 D122 -3.14156 0.00000 -0.00006 0.00006 -0.00000 -3.14156 D123 -3.14104 0.00000 -0.00000 -0.00003 -0.00003 -3.14107 D124 -0.00228 0.00000 -0.00003 0.00002 -0.00001 -0.00230 Item Value Threshold Converged? Maximum Force 0.000247 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.009302 0.000006 NO RMS Displacement 0.002162 0.000004 NO Predicted change in Energy=-6.176121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762373 -1.633032 2.628389 2 9 0 -3.563280 -1.016130 1.752127 3 9 0 -6.953052 -0.905152 -1.481454 4 8 0 -0.769074 0.274444 -1.202743 5 7 0 -2.138022 1.986406 0.763250 6 7 0 1.556160 -1.069062 0.258556 7 7 0 -1.854005 2.695992 -0.350643 8 7 0 -3.726910 3.484609 0.627324 9 7 0 8.612034 0.930993 -1.746535 10 6 0 -1.497532 -0.216620 -0.100884 11 6 0 -0.873235 -1.582897 0.306793 12 6 0 -1.381455 0.793965 1.068312 13 6 0 -2.971333 -0.418705 -0.465916 14 6 0 -0.802945 -2.537449 -0.886498 15 6 0 0.489343 -1.406409 0.915698 16 6 0 -3.934433 -0.802351 0.468141 17 6 0 -3.416733 -0.209015 -1.772043 18 6 0 2.655955 -0.964650 1.078457 19 6 0 -5.274551 -0.972449 0.158824 20 6 0 -4.751255 -0.368649 -2.134457 21 6 0 -3.261390 2.458407 1.322618 22 6 0 2.412444 -1.233738 2.403005 23 6 0 -5.659767 -0.747942 -1.156338 24 6 0 3.942810 -0.572313 0.491678 25 6 0 -2.835659 3.583015 -0.386665 26 6 0 5.140458 -0.651324 1.219274 27 6 0 3.981115 -0.102795 -0.830471 28 6 0 6.343036 -0.264239 0.649871 29 6 0 5.178354 0.285438 -1.411683 30 6 0 6.366974 0.207740 -0.671495 31 6 0 7.604395 0.606139 -1.263964 32 1 0 -1.531237 -2.008528 1.071337 33 1 0 -0.330865 1.063731 1.198626 34 1 0 -1.765330 0.384481 2.001294 35 1 0 -0.134557 -2.136947 -1.650103 36 1 0 -1.794806 -2.676156 -1.324763 37 1 0 -0.425192 -3.512357 -0.567574 38 1 0 -0.984247 1.224142 -1.277691 39 1 0 -2.684854 0.081458 -2.517557 40 1 0 -5.989204 -1.267029 0.918577 41 1 0 -5.087241 -0.203901 -3.152453 42 1 0 -3.688167 2.036222 2.221352 43 1 0 3.096044 -1.208533 3.240284 44 1 0 -2.899959 4.325699 -1.169821 45 1 0 5.139139 -1.029534 2.236570 46 1 0 3.054755 -0.044963 -1.391875 47 1 0 7.265622 -0.329716 1.217577 48 1 0 5.200872 0.650523 -2.433531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456420 0.000000 3 F 8.772023 4.686034 0.000000 4 O 4.545478 4.266665 6.301643 0.000000 5 N 4.999136 3.467631 6.048497 2.944480 0.000000 6 N 2.562082 5.333125 8.686840 3.057306 4.820537 7 N 5.870308 4.595989 6.344072 2.786942 1.350902 8 N 7.095644 4.642048 5.841655 4.733191 2.188071 9 N 9.345126 12.816794 15.675255 9.419765 11.089483 10 C 3.816061 2.887937 5.669457 1.409216 2.451587 11 C 2.840340 3.105891 6.373488 2.395676 3.814180 12 C 3.594461 2.916233 6.358538 2.408860 1.444774 13 C 4.998987 2.372137 4.137878 2.423491 2.826626 14 C 3.952545 4.110499 6.390789 2.829823 4.996935 15 C 1.749061 4.156403 7.834976 2.982729 4.293889 16 C 5.236095 1.353542 3.594934 3.737758 3.330367 17 C 6.233502 3.618382 3.615882 2.750987 3.589246 18 C 2.536667 6.255827 9.944330 4.297680 5.638289 19 C 6.555880 2.338583 2.347852 4.869079 4.354075 20 C 7.394827 4.115344 2.358423 4.139979 4.557629 21 C 5.885200 3.513975 5.727540 4.166387 1.340758 22 C 1.712591 6.015004 10.144433 5.039653 5.810755 23 C 7.506758 3.595323 1.342759 4.996629 4.854293 24 C 3.975656 7.624113 11.078079 5.078377 6.602826 25 C 7.017374 5.124061 6.188306 3.985398 2.087621 26 C 4.702870 8.727661 12.394004 6.453355 7.755118 27 C 4.966451 8.026325 10.982876 4.779665 6.659471 28 C 6.077165 9.995770 13.481071 7.369157 8.775341 29 C 6.285189 9.387222 12.189888 5.951108 7.820038 30 C 6.759381 10.294744 13.390954 7.156107 8.806652 31 C 8.183983 11.680991 14.637301 8.380261 10.046364 32 H 2.797508 2.361679 6.093460 3.311237 4.052481 33 H 3.242210 3.883387 7.410310 2.565459 2.075259 34 H 3.294372 2.292689 6.380059 3.357155 2.058596 35 H 4.400443 4.958583 6.930919 2.533288 5.180751 36 H 4.822311 3.917963 5.456052 3.126188 5.120262 37 H 3.893116 4.632468 7.088417 3.855069 5.911115 38 H 5.145055 4.566183 6.340508 0.976649 2.465296 39 H 6.426788 4.495168 4.501602 2.331564 3.832956 40 H 6.974324 2.577375 2.611534 5.841737 5.043864 41 H 8.347367 5.199719 2.601007 4.762011 5.369178 42 H 5.782422 3.090731 5.746471 4.832120 2.128729 43 H 2.449620 6.826290 11.107258 6.072797 6.613531 44 H 7.958992 6.124779 6.624686 4.577600 3.128834 45 H 4.435518 8.715903 12.651493 6.959614 8.013966 46 H 4.892801 7.390961 10.045106 3.841805 5.977956 47 H 6.780949 10.863794 14.484011 8.413044 9.695326 48 H 7.109004 9.854330 12.290014 6.107089 8.115624 6 7 8 9 10 6 N 0.000000 7 N 5.116246 0.000000 8 N 6.984464 2.255241 0.000000 9 N 7.603024 10.705219 12.822079 0.000000 10 C 3.190751 2.944956 4.381725 10.306722 0.000000 11 C 2.483609 4.438809 5.824588 10.025275 1.556489 12 C 3.571576 2.419595 3.596553 10.383254 1.549766 13 C 4.630984 3.311049 4.123340 11.731840 1.531723 14 C 3.005442 5.364771 6.863411 10.070332 2.546740 15 C 1.297588 4.891278 6.463901 8.861661 2.529172 16 C 5.501061 4.151746 4.294930 12.857804 2.570089 17 C 5.439915 3.591874 4.415431 12.082695 2.544830 18 C 1.375750 5.981836 7.793613 6.859222 4.381992 19 C 6.832122 5.041543 4.741313 14.145343 3.860647 20 C 6.782373 4.579092 4.850187 13.431942 3.839954 21 C 6.064985 2.199314 1.324097 12.358434 3.506183 22 C 2.314952 6.420899 7.944024 7.767861 4.753094 23 C 7.360342 5.195542 4.983159 14.382332 4.326717 24 C 2.448919 6.707786 8.677651 5.391770 5.484065 25 C 6.430101 1.323538 1.353583 11.829292 4.038500 26 C 3.734257 7.911490 9.802376 4.832349 6.781939 27 C 2.828438 6.489381 8.626024 4.832526 5.528185 28 C 4.869810 8.772427 10.745148 3.509942 7.876574 29 C 4.212441 7.509371 9.679668 3.509847 6.821856 30 C 5.063512 8.595280 10.691647 2.592123 7.896591 31 C 6.457981 9.729490 11.843186 1.163504 9.212751 32 H 3.327947 4.925313 5.932341 10.930103 2.141534 33 H 2.998900 2.717437 4.209532 9.416318 2.165442 34 H 4.022713 3.298872 3.917446 11.046927 2.202769 35 H 2.764395 5.291729 7.049366 9.269542 2.818765 36 H 4.039632 5.460072 6.745272 11.022330 2.763253 37 H 3.252375 6.374337 7.828580 10.139269 3.497084 38 H 3.751334 1.944798 4.032492 9.612199 1.929802 39 H 5.197759 3.495943 4.749484 11.354994 2.709040 40 H 7.576763 5.866543 5.270755 15.004342 4.724169 41 H 7.517863 5.168495 5.453652 13.817914 4.711502 42 H 6.402992 3.227166 2.154124 12.971530 3.907295 43 H 3.358779 7.255554 8.683654 7.737705 5.766129 44 H 7.141477 2.102621 2.149654 12.015932 4.872586 45 H 4.092902 8.335304 10.078393 5.636470 7.083073 46 H 2.453261 5.717773 7.907340 5.653462 4.734918 47 H 5.836463 9.735595 11.650461 3.491157 8.862505 48 H 4.846466 7.635028 9.854247 3.490939 7.145754 11 12 13 14 15 11 C 0.000000 12 C 2.547091 0.000000 13 C 2.520801 2.520345 0.000000 14 C 1.529723 3.905672 3.060698 0.000000 15 C 1.502841 2.892201 3.854957 2.489411 0.000000 16 C 3.163261 3.070200 1.395425 3.827771 4.487203 17 C 3.560687 3.635374 1.395822 3.610773 4.890310 18 C 3.665089 4.403806 5.860846 4.277702 2.217171 19 C 4.445911 4.370765 2.449847 4.851514 5.829550 20 C 4.740585 4.792177 2.440217 4.674425 6.151769 21 C 4.802845 2.523726 3.400111 5.990218 5.400962 22 C 3.913017 4.504071 6.154676 4.781131 2.437256 23 C 5.074326 5.062657 2.795131 5.183036 6.522152 24 C 4.924404 5.526936 6.981830 5.318206 3.577980 25 C 5.569438 3.465612 4.004803 6.468527 6.135646 26 C 6.153450 6.681841 8.288252 6.581472 4.721777 27 C 5.200845 5.759055 6.969163 5.368231 4.115943 28 C 7.343782 7.807858 9.382234 7.654604 5.970003 29 C 6.562436 7.031363 8.234542 6.634790 5.501443 30 C 7.522237 7.962961 9.361553 7.680496 6.298508 31 C 8.895469 9.285488 10.655196 8.983763 7.708777 32 H 1.094832 2.806494 2.639045 2.154828 2.114123 33 H 2.845026 1.092472 3.455487 4.187971 2.618088 34 H 2.745495 1.088804 2.861237 4.219384 3.077233 35 H 2.163806 4.187455 3.521640 1.090980 2.739757 36 H 2.169443 4.235494 2.686618 1.093209 3.442275 37 H 2.165197 4.704782 4.007973 1.093095 2.733402 38 H 3.225273 2.417965 2.703042 3.786221 3.728569 39 H 3.745530 3.881362 2.131071 3.613947 4.906783 40 H 5.162092 5.049898 3.426955 5.636448 6.480047 41 H 5.623688 5.704686 3.426469 5.379145 7.006723 42 H 4.968641 2.862450 3.709707 6.237122 5.568485 43 H 4.949818 5.364276 7.153517 5.830820 3.498249 44 H 6.418684 4.448397 4.796868 7.181959 6.978096 45 H 6.338682 6.870817 8.570665 6.880096 4.848437 46 H 4.547507 5.141622 6.108258 4.620578 3.709416 47 H 8.284985 8.721059 10.374840 8.625716 6.867922 48 H 7.027966 7.457245 8.473469 6.971534 6.135699 16 17 18 19 20 16 C 0.000000 17 C 2.374549 0.000000 18 C 6.620578 6.750842 0.000000 19 C 1.385830 2.786139 7.983653 0.000000 20 C 2.762031 1.392041 8.095974 2.428488 0.000000 21 C 3.437391 4.088544 6.840461 4.144636 4.707793 22 C 6.649259 7.242955 1.373366 8.012148 8.523822 23 C 2.370373 2.387622 8.613507 1.388685 1.387795 24 C 7.880637 7.708391 1.467730 9.232045 9.084318 25 C 4.601025 4.078775 7.279125 5.195961 4.726514 26 C 9.107176 9.075744 2.508138 10.473781 10.448608 27 C 8.051812 7.458284 2.478477 9.348923 8.833196 28 C 10.293152 10.055934 3.777410 11.649508 11.438824 29 C 9.368026 8.616836 3.758459 10.644811 9.977343 30 C 10.413359 9.854228 4.267141 11.730618 11.228870 31 C 11.752812 11.062906 5.695733 13.053104 12.424575 32 H 2.755732 3.857220 4.315358 3.989804 4.830614 33 H 4.123297 4.468483 3.612460 5.446765 5.718480 34 H 2.909319 4.161423 4.713761 4.189342 5.156297 35 H 4.550513 3.808474 4.075080 5.572057 4.967432 36 H 3.362091 2.986217 5.339850 4.148767 3.836767 37 H 4.553198 4.616507 4.323621 5.522234 5.572508 38 H 3.982236 2.866236 4.857295 5.029443 4.178682 39 H 3.355139 1.084349 6.523029 3.870435 2.149273 40 H 2.154275 3.869940 8.651923 1.083849 3.414765 41 H 3.846532 2.167062 8.856434 3.404454 1.084594 42 H 3.345428 4.589331 7.110508 3.977780 5.087891 43 H 7.568182 8.278812 2.219607 8.922892 9.548474 44 H 5.481783 4.603623 7.994419 5.956035 5.137579 45 H 9.247090 9.483943 2.740737 10.619098 10.833400 46 H 7.272004 6.484720 2.665972 8.523042 7.847930 47 H 11.235046 11.093471 4.655268 12.601190 12.475696 48 H 9.694552 8.685590 4.628115 10.912783 10.008646 21 22 23 24 25 21 C 0.000000 22 C 6.855039 0.000000 23 C 4.709364 8.835469 0.000000 24 C 7.859785 2.536272 9.744551 0.000000 25 C 2.089890 7.650226 5.227349 7.999118 0.000000 26 C 8.959473 3.030261 11.058830 1.403566 9.172083 27 C 7.978059 3.767642 9.667937 1.403564 7.762124 28 C 10.005518 4.411685 12.147578 2.425082 10.006209 29 C 9.133864 4.950758 10.890268 2.425921 8.726344 30 C 10.086991 5.212362 12.074390 2.799648 9.806226 31 C 11.321952 6.617263 13.333534 4.228266 10.891565 32 H 4.796881 4.233942 4.857609 5.688929 5.923904 33 H 3.247841 3.775532 6.101247 4.630412 3.890236 34 H 2.645744 4.498200 5.140006 5.981409 4.132623 35 H 6.303287 4.871415 5.718486 4.864178 6.450596 36 H 5.960136 5.803256 4.322533 6.375410 6.414095 37 H 6.875090 4.697726 5.948899 5.370784 7.495825 38 H 3.670204 5.579087 5.075857 5.534782 3.128248 39 H 4.552936 7.205840 3.375045 7.308136 4.101749 40 H 4.634985 8.531842 2.164082 9.965429 5.930550 41 H 5.517959 9.389833 2.146682 9.744601 5.201917 42 H 1.080787 6.924095 4.800788 8.247910 3.149776 43 H 7.585569 1.081194 9.808499 2.945611 8.443862 44 H 3.135230 8.479036 5.775686 8.577563 1.081225 45 H 9.141659 2.739392 11.322875 2.164464 9.578851 46 H 7.316353 4.028259 8.746002 2.148142 6.990683 47 H 10.890484 5.076990 13.148234 3.409818 10.950750 48 H 9.433291 5.892186 11.024536 3.410997 8.796306 26 27 28 29 30 26 C 0.000000 27 C 2.417936 0.000000 28 C 1.385731 2.792158 0.000000 29 C 2.793008 1.386331 2.430769 0.000000 30 C 2.411917 2.411230 1.403334 1.402403 0.000000 31 C 3.717348 3.717346 2.451805 2.451601 1.428619 32 H 6.809949 6.134714 8.076160 7.513074 8.386361 33 H 5.733866 4.906240 6.826829 6.145807 7.006506 34 H 7.026689 6.424793 8.245774 7.737763 8.562092 35 H 6.185966 4.663510 7.124334 5.843955 6.980339 36 H 7.659632 6.342537 8.714414 7.576514 8.680915 37 H 6.508056 5.577614 7.605351 6.821693 7.744898 38 H 6.874898 5.159030 7.721390 6.235124 7.445872 39 H 8.702666 6.878616 9.573658 7.943212 9.239020 40 H 11.150734 10.189302 12.375861 11.513236 12.545055 41 H 11.131847 9.361459 12.046267 10.423636 11.727048 42 H 9.282870 8.526834 10.410893 9.740604 10.621571 43 H 2.928240 4.310110 4.259682 5.311192 5.292148 44 H 9.753299 8.189988 10.479111 9.035560 10.152929 45 H 1.085328 3.406847 2.133696 3.878201 3.390468 46 H 3.396458 1.084741 3.876803 2.149239 3.399059 47 H 2.149362 3.877367 1.085238 3.412933 2.159866 48 H 3.878330 2.150604 3.413019 1.085342 2.158848 31 32 33 34 35 31 C 0.000000 32 H 9.785188 0.000000 33 H 8.321184 3.300890 0.000000 34 H 9.924858 2.578005 1.778580 0.000000 35 H 8.219793 3.061608 4.289305 4.727549 0.000000 36 H 9.956011 2.501298 4.743140 4.520069 1.775675 37 H 9.051036 2.484123 4.906012 4.855966 1.774287 38 H 8.610859 4.033272 2.566084 3.473739 3.486773 39 H 10.378605 4.310340 4.507344 4.621403 3.489672 40 H 13.894538 4.521794 6.125983 4.662710 6.452268 41 H 12.856912 5.808808 6.569772 6.159740 5.524745 42 H 11.904391 4.725979 3.641865 2.544400 6.710562 43 H 6.626199 5.172626 4.590780 5.263625 5.934191 44 H 11.143853 6.857012 4.780190 5.184260 7.045843 45 H 4.583302 6.841792 5.948112 7.051701 6.644130 46 H 4.597774 5.563661 4.404807 5.910266 3.822929 47 H 2.673694 8.956814 7.723255 9.092985 8.139552 48 H 2.673347 8.042136 6.630492 8.262350 6.070465 36 37 38 39 40 36 H 0.000000 37 H 1.774377 0.000000 38 H 3.983911 4.821954 0.000000 39 H 3.133588 4.671618 2.394798 0.000000 40 H 4.960966 6.181292 6.006589 4.954206 0.000000 41 H 4.504733 6.273929 4.731659 2.501197 4.303146 42 H 6.194049 7.015115 4.495993 5.223504 4.231248 43 H 6.849379 5.675077 6.555821 8.260484 9.377392 44 H 7.090228 8.241498 3.647087 4.458278 6.721863 45 H 7.967061 6.707415 7.411137 9.222305 11.208636 46 H 5.517783 4.981197 4.235234 5.850321 9.414076 47 H 9.698486 8.512613 8.757921 10.636365 13.291289 48 H 7.825322 7.243201 6.318283 7.906679 11.837712 41 42 43 44 45 41 H 0.000000 42 H 5.987765 0.000000 43 H 10.432763 7.588951 0.000000 44 H 5.406690 4.166897 9.275172 0.000000 45 H 11.588879 9.344540 2.283357 10.242516 0.000000 46 H 8.331687 7.928034 4.776243 7.389900 4.298797 47 H 13.103672 11.251253 4.716889 11.432917 2.459679 48 H 10.348534 10.129319 6.330764 8.984840 4.963492 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.484867 4.307511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865895 0.0628251 0.0601922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3455701048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2912962526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000014 -0.000042 -0.000273 Rot= 1.000000 0.000016 -0.000006 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1517 834. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2816 2627. Error on total polarization charges = 0.01039 SCF Done: E(RAPFD) = -1794.26257371 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013268 -0.000004712 0.000052694 2 9 0.000002762 -0.000005132 0.000006418 3 9 0.000026907 0.000001440 0.000005159 4 8 -0.000006980 -0.000035414 0.000005707 5 7 -0.000006694 -0.000043969 -0.000068715 6 7 -0.000024556 0.000007242 -0.000022695 7 7 0.000011873 0.000001019 0.000036491 8 7 -0.000064767 0.000029092 0.000020721 9 7 0.000052146 0.000014216 -0.000023340 10 6 0.000057729 0.000054859 -0.000061229 11 6 -0.000015858 -0.000055592 0.000056940 12 6 0.000013561 -0.000001722 0.000027682 13 6 -0.000010867 -0.000028034 0.000074681 14 6 -0.000000548 0.000008041 -0.000004394 15 6 -0.000005556 0.000026661 -0.000067248 16 6 -0.000007321 0.000005607 -0.000039723 17 6 -0.000035803 -0.000003296 -0.000041102 18 6 0.000025686 -0.000016877 0.000016985 19 6 0.000028793 -0.000003760 0.000030562 20 6 0.000043102 0.000018403 -0.000006290 21 6 0.000006937 0.000069705 0.000009115 22 6 -0.000020106 -0.000000140 -0.000019497 23 6 -0.000059480 -0.000004521 0.000000411 24 6 -0.000018054 0.000006229 0.000013880 25 6 0.000014253 -0.000028764 0.000031183 26 6 0.000007453 -0.000012604 0.000036242 27 6 0.000014751 0.000004757 -0.000045155 28 6 0.000042691 -0.000004462 0.000024522 29 6 -0.000025622 0.000011037 -0.000040087 30 6 0.000012533 0.000003268 -0.000007172 31 6 -0.000089685 -0.000021139 0.000030912 32 1 0.000002292 0.000010024 -0.000021788 33 1 -0.000003534 -0.000002241 0.000014446 34 1 0.000012905 0.000006598 0.000002542 35 1 0.000005229 -0.000002381 -0.000017312 36 1 0.000009265 0.000003796 0.000006757 37 1 -0.000003773 0.000008314 0.000004749 38 1 -0.000003023 0.000003652 -0.000000053 39 1 -0.000007674 0.000001002 -0.000000018 40 1 -0.000006147 -0.000001507 0.000002730 41 1 -0.000005149 0.000001556 -0.000005229 42 1 0.000010851 -0.000011847 -0.000014103 43 1 -0.000002308 -0.000009997 0.000004982 44 1 0.000002380 -0.000008309 0.000007874 45 1 0.000007537 0.000010688 -0.000020353 46 1 0.000011067 0.000003378 0.000002939 47 1 -0.000006039 -0.000004016 0.000000306 48 1 -0.000006431 -0.000000149 -0.000002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089685 RMS 0.000025861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057928 RMS 0.000014281 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= -5.22D-07 DEPred=-6.18D-07 R= 8.44D-01 Trust test= 8.44D-01 RLast= 6.34D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00260 0.00375 0.00575 0.00658 0.00909 Eigenvalues --- 0.01008 0.01184 0.01319 0.01513 0.01672 Eigenvalues --- 0.01696 0.01708 0.01796 0.01874 0.01986 Eigenvalues --- 0.02056 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02168 0.02171 0.02180 0.02188 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02242 0.02248 Eigenvalues --- 0.02260 0.02395 0.02440 0.02502 0.02551 Eigenvalues --- 0.02596 0.02724 0.03977 0.04884 0.05107 Eigenvalues --- 0.05469 0.05642 0.05683 0.05912 0.06239 Eigenvalues --- 0.06446 0.07517 0.08427 0.09178 0.12673 Eigenvalues --- 0.14698 0.15951 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16014 0.16053 0.16081 0.16206 0.16868 Eigenvalues --- 0.17281 0.18755 0.20217 0.21972 0.22334 Eigenvalues --- 0.22525 0.22843 0.23353 0.23640 0.24120 Eigenvalues --- 0.24154 0.24521 0.24846 0.24981 0.24996 Eigenvalues --- 0.25021 0.25151 0.25243 0.25867 0.27259 Eigenvalues --- 0.27411 0.28266 0.28956 0.29378 0.29586 Eigenvalues --- 0.30646 0.32322 0.33038 0.34193 0.34405 Eigenvalues --- 0.34452 0.34492 0.34562 0.34832 0.35316 Eigenvalues --- 0.35339 0.35353 0.35387 0.35437 0.35478 Eigenvalues --- 0.35557 0.35777 0.35886 0.35891 0.36063 Eigenvalues --- 0.36658 0.39738 0.41138 0.41542 0.42239 Eigenvalues --- 0.42842 0.43297 0.44599 0.45401 0.45906 Eigenvalues --- 0.46549 0.47080 0.47361 0.47571 0.47644 Eigenvalues --- 0.47703 0.47978 0.48775 0.49465 0.52009 Eigenvalues --- 0.52693 0.53109 0.55204 0.56332 0.60312 Eigenvalues --- 0.62328 0.65182 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.83688291D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15475 0.02611 0.10798 -0.18889 -0.06713 RFO-DIIS coefs: -0.02168 0.00076 -0.00200 -0.00990 Iteration 1 RMS(Cart)= 0.00202654 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30525 0.00004 -0.00010 0.00015 0.00004 3.30529 R2 3.23633 -0.00002 0.00007 -0.00009 -0.00003 3.23630 R3 2.55782 0.00001 -0.00003 0.00001 -0.00002 2.55781 R4 2.53745 -0.00003 0.00001 -0.00004 -0.00002 2.53742 R5 2.66303 -0.00002 0.00003 -0.00005 -0.00003 2.66301 R6 1.84560 0.00000 0.00004 -0.00001 0.00003 1.84562 R7 2.55283 -0.00005 0.00009 -0.00016 -0.00008 2.55276 R8 2.73023 0.00002 0.00001 0.00005 0.00006 2.73029 R9 2.53367 0.00004 -0.00007 0.00010 0.00003 2.53370 R10 2.45209 0.00000 -0.00001 0.00002 0.00001 2.45210 R11 2.59979 0.00003 -0.00006 0.00009 0.00003 2.59982 R12 2.50112 0.00001 -0.00001 0.00002 0.00001 2.50113 R13 2.50218 -0.00000 0.00004 -0.00003 0.00000 2.50218 R14 2.55790 0.00001 -0.00005 0.00005 -0.00000 2.55790 R15 2.19870 0.00006 -0.00003 0.00006 0.00003 2.19873 R16 2.94134 0.00001 -0.00007 0.00006 -0.00001 2.94133 R17 2.92863 0.00004 -0.00008 0.00019 0.00011 2.92874 R18 2.89454 0.00003 -0.00010 0.00019 0.00009 2.89463 R19 2.89076 -0.00001 0.00005 -0.00004 0.00001 2.89077 R20 2.83996 -0.00002 0.00008 -0.00010 -0.00002 2.83994 R21 2.06893 -0.00002 0.00006 -0.00011 -0.00005 2.06889 R22 2.06447 -0.00000 0.00000 -0.00001 -0.00001 2.06447 R23 2.05754 -0.00001 0.00002 -0.00003 -0.00001 2.05753 R24 2.63697 -0.00002 0.00001 0.00000 0.00002 2.63699 R25 2.63772 0.00005 -0.00008 0.00013 0.00005 2.63777 R26 2.06165 0.00001 -0.00004 0.00005 0.00001 2.06167 R27 2.06587 -0.00001 0.00001 -0.00004 -0.00003 2.06584 R28 2.06565 -0.00001 0.00000 -0.00002 -0.00002 2.06563 R29 2.61884 -0.00001 -0.00001 -0.00003 -0.00004 2.61880 R30 2.63058 -0.00002 0.00004 -0.00006 -0.00001 2.63056 R31 2.04912 -0.00000 0.00001 -0.00002 -0.00001 2.04911 R32 2.59529 0.00000 0.00000 0.00001 0.00001 2.59529 R33 2.77361 0.00001 0.00002 0.00002 0.00004 2.77365 R34 2.62423 0.00002 0.00002 0.00003 0.00005 2.62428 R35 2.04818 0.00001 -0.00000 0.00002 0.00001 2.04819 R36 2.62255 0.00003 -0.00004 0.00006 0.00002 2.62257 R37 2.04959 0.00001 -0.00001 0.00003 0.00002 2.04960 R38 2.04239 -0.00001 0.00003 -0.00006 -0.00003 2.04236 R39 2.04316 0.00000 -0.00000 0.00001 0.00001 2.04317 R40 2.65236 0.00003 -0.00003 0.00009 0.00006 2.65241 R41 2.65235 0.00004 -0.00001 0.00011 0.00009 2.65245 R42 2.04322 -0.00001 0.00003 -0.00004 -0.00002 2.04320 R43 2.61865 0.00000 -0.00003 0.00001 -0.00002 2.61863 R44 2.05097 -0.00002 0.00003 -0.00007 -0.00004 2.05093 R45 2.61979 -0.00002 0.00001 -0.00005 -0.00005 2.61974 R46 2.04986 -0.00001 0.00001 -0.00004 -0.00003 2.04983 R47 2.65192 0.00003 -0.00001 0.00007 0.00007 2.65198 R48 2.05080 -0.00000 0.00001 -0.00001 0.00000 2.05080 R49 2.65016 0.00002 -0.00004 0.00007 0.00004 2.65019 R50 2.05100 -0.00000 0.00001 -0.00000 0.00001 2.05101 R51 2.69970 -0.00004 0.00004 -0.00012 -0.00008 2.69962 A1 1.56212 -0.00001 0.00006 -0.00007 -0.00002 1.56211 A2 1.85977 -0.00000 0.00007 -0.00014 -0.00008 1.85969 A3 2.09155 0.00002 0.00013 0.00003 0.00016 2.09171 A4 1.91266 -0.00002 -0.00002 0.00001 -0.00001 1.91265 A5 2.26688 0.00000 -0.00004 0.00009 0.00004 2.26692 A6 1.95536 -0.00002 0.00008 -0.00010 -0.00002 1.95534 A7 1.79111 -0.00000 0.00018 -0.00022 -0.00004 1.79107 A8 1.79079 -0.00006 0.00030 -0.00042 -0.00013 1.79066 A9 1.87899 0.00000 -0.00008 -0.00003 -0.00011 1.87888 A10 1.90069 0.00002 0.00006 0.00012 0.00018 1.90087 A11 1.93586 0.00000 0.00007 0.00008 0.00015 1.93602 A12 1.92278 -0.00002 0.00013 -0.00016 -0.00003 1.92274 A13 1.90979 -0.00001 0.00007 -0.00017 -0.00010 1.90968 A14 1.91547 0.00001 -0.00024 0.00016 -0.00008 1.91539 A15 1.94106 0.00001 0.00002 -0.00000 0.00002 1.94108 A16 1.94625 -0.00001 0.00008 -0.00011 -0.00003 1.94622 A17 1.85782 -0.00001 0.00007 -0.00005 0.00002 1.85784 A18 1.92589 -0.00000 0.00003 0.00000 0.00003 1.92592 A19 1.90685 -0.00000 -0.00008 0.00004 -0.00004 1.90681 A20 1.88350 0.00001 -0.00012 0.00012 0.00001 1.88350 A21 1.91737 0.00004 -0.00003 0.00022 0.00019 1.91757 A22 1.90177 -0.00001 0.00008 -0.00006 0.00002 1.90179 A23 1.88253 -0.00002 -0.00011 -0.00003 -0.00014 1.88239 A24 1.89974 -0.00000 0.00012 0.00001 0.00014 1.89988 A25 1.95499 -0.00001 -0.00018 0.00005 -0.00013 1.95486 A26 1.90679 -0.00000 0.00012 -0.00020 -0.00008 1.90671 A27 2.14223 0.00000 -0.00018 0.00013 -0.00005 2.14218 A28 2.10623 0.00001 0.00010 -0.00003 0.00007 2.10629 A29 2.03468 -0.00001 0.00008 -0.00010 -0.00001 2.03467 A30 1.92311 0.00002 -0.00009 0.00022 0.00013 1.92324 A31 1.92859 -0.00001 0.00003 -0.00008 -0.00006 1.92854 A32 1.92284 -0.00002 0.00005 -0.00014 -0.00009 1.92276 A33 1.89846 -0.00000 0.00002 -0.00001 0.00001 1.89847 A34 1.89642 -0.00000 -0.00002 0.00003 0.00001 1.89643 A35 1.89373 0.00001 0.00001 -0.00001 -0.00000 1.89372 A36 1.98368 0.00001 -0.00007 0.00008 0.00001 1.98369 A37 2.12123 -0.00003 0.00016 -0.00018 -0.00002 2.12122 A38 2.17823 0.00003 -0.00009 0.00010 0.00000 2.17823 A39 2.08190 -0.00001 -0.00003 0.00003 -0.00000 2.08190 A40 2.04599 -0.00001 0.00010 -0.00011 -0.00001 2.04598 A41 2.15527 0.00002 -0.00007 0.00008 0.00001 2.15528 A42 2.13211 0.00000 -0.00003 0.00005 0.00001 2.13213 A43 2.05806 0.00000 -0.00002 0.00005 0.00003 2.05810 A44 2.09299 -0.00001 0.00005 -0.00010 -0.00005 2.09294 A45 2.00222 0.00000 -0.00001 0.00000 -0.00001 2.00222 A46 2.07479 0.00001 -0.00002 0.00006 0.00004 2.07483 A47 2.20608 -0.00001 0.00003 -0.00006 -0.00003 2.20605 A48 2.04855 -0.00000 0.00001 -0.00001 0.00000 2.04855 A49 2.11124 0.00000 0.00000 0.00003 0.00003 2.11127 A50 2.12339 -0.00000 -0.00001 -0.00002 -0.00003 2.12336 A51 2.06626 -0.00000 -0.00001 -0.00000 -0.00001 2.06625 A52 2.12225 0.00000 -0.00000 0.00001 0.00000 2.12225 A53 2.09468 -0.00000 0.00001 -0.00000 0.00001 2.09468 A54 1.92659 0.00004 -0.00016 0.00024 0.00008 1.92667 A55 2.14154 -0.00003 0.00016 -0.00021 -0.00005 2.14149 A56 2.21501 -0.00000 0.00000 -0.00003 -0.00003 2.21498 A57 1.92138 0.00002 -0.00007 0.00010 0.00003 1.92141 A58 2.10913 -0.00002 0.00004 -0.00012 -0.00008 2.10905 A59 2.25261 0.00000 0.00003 0.00002 0.00005 2.25266 A60 2.06867 0.00001 -0.00004 0.00004 -0.00000 2.06866 A61 2.08503 -0.00000 0.00002 -0.00002 0.00000 2.08504 A62 2.12949 -0.00001 0.00002 -0.00002 0.00000 2.12949 A63 2.12450 -0.00001 0.00002 -0.00007 -0.00005 2.12445 A64 2.08282 0.00000 -0.00000 0.00003 0.00003 2.08285 A65 2.07586 0.00001 -0.00002 0.00004 0.00002 2.07588 A66 2.00341 0.00004 -0.00030 0.00041 0.00011 2.00352 A67 2.12254 -0.00002 0.00014 -0.00023 -0.00009 2.12244 A68 2.15722 -0.00002 0.00016 -0.00018 -0.00002 2.15720 A69 2.10805 -0.00000 0.00001 -0.00002 -0.00001 2.10804 A70 2.09957 0.00001 -0.00001 0.00006 0.00006 2.09963 A71 2.07550 -0.00000 -0.00000 -0.00005 -0.00005 2.07545 A72 2.10851 0.00000 -0.00002 0.00003 0.00001 2.10852 A73 2.07379 0.00000 -0.00003 0.00004 0.00001 2.07381 A74 2.10087 -0.00001 0.00004 -0.00007 -0.00003 2.10085 A75 2.08939 -0.00002 0.00005 -0.00010 -0.00005 2.08934 A76 2.10129 0.00000 0.00001 -0.00002 -0.00002 2.10127 A77 2.09249 0.00002 -0.00006 0.00012 0.00007 2.09256 A78 2.08882 -0.00002 0.00006 -0.00012 -0.00006 2.08876 A79 2.10231 0.00000 -0.00002 0.00001 -0.00001 2.10230 A80 2.09206 0.00001 -0.00005 0.00011 0.00007 2.09213 A81 2.09572 0.00003 -0.00008 0.00017 0.00009 2.09581 A82 2.09331 -0.00002 0.00005 -0.00009 -0.00004 2.09326 A83 2.09415 -0.00001 0.00003 -0.00008 -0.00004 2.09411 A84 3.14177 -0.00001 0.00024 -0.00045 -0.00021 3.14155 A85 3.14120 0.00000 0.00002 0.00016 0.00017 3.14137 D1 0.00515 -0.00000 0.00011 -0.00018 -0.00008 0.00507 D2 -3.12634 -0.00000 -0.00001 -0.00016 -0.00017 -3.12651 D3 -0.00434 -0.00000 0.00004 -0.00004 0.00001 -0.00434 D4 3.12556 0.00000 0.00004 0.00018 0.00023 3.12578 D5 -2.85298 -0.00000 -0.00091 0.00016 -0.00075 -2.85373 D6 -0.76846 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0.00025 0.00025 -0.00192 D25 3.13227 0.00001 0.00003 0.00023 0.00027 3.13253 D26 0.01799 -0.00001 -0.00005 -0.00036 -0.00041 0.01759 D27 -3.13323 0.00000 -0.00009 0.00004 -0.00005 -3.13328 D28 -0.00977 0.00000 0.00003 0.00006 0.00009 -0.00968 D29 3.13914 0.00000 -0.00000 0.00007 0.00007 3.13921 D30 -0.93708 0.00001 0.00002 0.00019 0.00021 -0.93686 D31 1.22073 0.00001 0.00013 0.00011 0.00024 1.22097 D32 -3.01241 0.00001 0.00007 0.00017 0.00024 -3.01217 D33 -3.00748 -0.00000 -0.00007 0.00015 0.00008 -3.00740 D34 -0.84967 -0.00000 0.00003 0.00007 0.00011 -0.84956 D35 1.20038 -0.00001 -0.00002 0.00013 0.00011 1.20048 D36 1.16835 0.00001 0.00010 0.00017 0.00027 1.16862 D37 -2.95703 0.00001 0.00020 0.00009 0.00030 -2.95673 D38 -0.90698 0.00001 0.00015 0.00015 0.00030 -0.90668 D39 1.23639 0.00001 -0.00014 0.00012 -0.00002 1.23637 D40 -0.84461 -0.00000 -0.00030 0.00006 -0.00024 -0.84485 D41 -2.95499 0.00001 -0.00042 0.00027 -0.00015 -2.95515 D42 -2.98973 0.00001 -0.00013 0.00007 -0.00007 -2.98980 D43 1.21245 0.00000 -0.00029 0.00000 -0.00028 1.21216 D44 -0.89793 0.00001 -0.00041 0.00021 -0.00020 -0.89813 D45 -0.88579 -0.00001 -0.00012 -0.00015 -0.00027 -0.88606 D46 -2.96680 -0.00002 -0.00027 -0.00022 -0.00049 -2.96728 D47 1.20601 -0.00001 -0.00039 -0.00001 -0.00040 1.20561 D48 -3.05674 -0.00001 -0.00038 -0.00012 -0.00050 -3.05724 D49 0.07349 -0.00001 -0.00042 -0.00010 -0.00052 0.07297 D50 1.15602 -0.00001 -0.00037 -0.00002 -0.00039 1.15563 D51 -1.99694 -0.00001 -0.00042 0.00000 -0.00041 -1.99736 D52 -0.95578 0.00002 -0.00042 0.00019 -0.00023 -0.95601 D53 2.17445 0.00002 -0.00047 0.00021 -0.00025 2.17419 D54 1.11556 -0.00000 -0.00017 0.00020 0.00003 1.11559 D55 -0.98292 -0.00000 -0.00015 0.00013 -0.00003 -0.98295 D56 -3.07535 0.00000 -0.00021 0.00029 0.00007 -3.07527 D57 -1.05381 0.00000 -0.00030 0.00034 0.00004 -1.05376 D58 3.13089 0.00000 -0.00029 0.00027 -0.00002 3.13088 D59 1.03847 0.00001 -0.00035 0.00043 0.00008 1.03855 D60 -3.12192 -0.00000 -0.00012 0.00017 0.00005 -3.12187 D61 1.06278 -0.00001 -0.00011 0.00009 -0.00001 1.06277 D62 -1.02964 0.00000 -0.00017 0.00025 0.00008 -1.02956 D63 1.87964 -0.00001 -0.00128 -0.00000 -0.00128 1.87836 D64 -1.25068 -0.00001 -0.00141 0.00002 -0.00139 -1.25207 D65 -2.23717 -0.00000 -0.00118 -0.00008 -0.00126 -2.23843 D66 0.91570 -0.00000 -0.00131 -0.00006 -0.00137 0.91433 D67 -0.15483 0.00000 -0.00134 0.00004 -0.00130 -0.15613 D68 2.99804 -0.00000 -0.00146 0.00006 -0.00140 2.99664 D69 -0.00725 -0.00000 -0.00021 0.00008 -0.00012 -0.00738 D70 3.12620 0.00000 -0.00006 -0.00003 -0.00009 3.12611 D71 -3.13792 -0.00000 -0.00016 0.00006 -0.00010 -3.13802 D72 -0.00446 -0.00000 -0.00001 -0.00005 -0.00007 -0.00453 D73 -3.12847 0.00000 0.00001 0.00011 0.00012 -3.12835 D74 0.01974 -0.00000 0.00005 0.00004 0.00009 0.01983 D75 0.00243 0.00000 -0.00003 0.00014 0.00010 0.00254 D76 -3.13255 0.00000 0.00000 0.00007 0.00007 -3.13247 D77 3.13657 0.00000 0.00017 -0.00014 0.00003 3.13660 D78 -0.00264 0.00000 0.00012 -0.00011 0.00001 -0.00263 D79 0.00296 -0.00000 0.00003 -0.00003 -0.00001 0.00296 D80 -3.13625 -0.00000 -0.00003 0.00000 -0.00002 -3.13628 D81 0.00091 -0.00000 0.00006 -0.00013 -0.00007 0.00084 D82 -3.14087 0.00000 -0.00003 0.00002 -0.00001 -3.14088 D83 3.13576 -0.00000 0.00002 -0.00006 -0.00004 3.13572 D84 -0.00602 0.00000 -0.00007 0.00009 0.00002 -0.00600 D85 0.00296 0.00000 -0.00018 0.00024 0.00006 0.00302 D86 -3.12571 -0.00000 -0.00018 0.00000 -0.00018 -3.12589 D87 3.13013 0.00000 0.00012 0.00002 0.00014 3.13026 D88 0.00146 -0.00000 0.00012 -0.00022 -0.00011 0.00135 D89 -2.96213 -0.00001 -0.00091 -0.00057 -0.00148 -2.96361 D90 0.18167 -0.00001 -0.00077 -0.00081 -0.00159 0.18008 D91 0.19442 -0.00001 -0.00121 -0.00034 -0.00155 0.19287 D92 -2.94496 -0.00001 -0.00108 -0.00058 -0.00166 -2.94662 D93 -3.14077 -0.00000 0.00008 -0.00013 -0.00005 -3.14082 D94 0.00070 0.00000 0.00000 0.00004 0.00005 0.00075 D95 -0.00157 -0.00000 0.00014 -0.00017 -0.00003 -0.00160 D96 3.13989 0.00000 0.00006 0.00001 0.00007 3.13996 D97 3.13891 0.00000 -0.00013 0.00021 0.00008 3.13900 D98 -0.00255 0.00000 -0.00005 0.00003 -0.00001 -0.00257 D99 -0.00250 0.00000 -0.00004 0.00007 0.00003 -0.00247 D100 3.13922 -0.00000 0.00004 -0.00011 -0.00007 3.13915 D101 -3.13130 -0.00000 0.00003 -0.00019 -0.00016 -3.13146 D102 0.02324 -0.00000 -0.00002 -0.00024 -0.00026 0.02298 D103 0.00810 0.00000 -0.00010 0.00005 -0.00006 0.00804 D104 -3.12055 -0.00000 -0.00015 0.00000 -0.00015 -3.12070 D105 3.13309 0.00000 -0.00004 0.00019 0.00015 3.13323 D106 -0.00490 0.00000 -0.00005 0.00020 0.00015 -0.00475 D107 -0.00636 -0.00000 0.00009 -0.00005 0.00004 -0.00632 D108 3.13884 -0.00000 0.00008 -0.00004 0.00004 3.13888 D109 -0.00440 0.00000 0.00006 -0.00002 0.00004 -0.00436 D110 -3.13958 0.00000 -0.00001 0.00001 -0.00001 -3.13959 D111 3.12443 0.00000 0.00010 0.00002 0.00013 3.12456 D112 -0.01075 0.00000 0.00003 0.00005 0.00008 -0.01067 D113 0.00096 0.00000 -0.00002 0.00002 -0.00000 0.00095 D114 -3.13830 -0.00000 0.00000 -0.00002 -0.00001 -3.13831 D115 3.13888 0.00000 -0.00002 0.00001 -0.00001 3.13888 D116 -0.00037 -0.00000 0.00001 -0.00003 -0.00002 -0.00039 D117 -0.00114 -0.00000 0.00001 -0.00001 0.00000 -0.00114 D118 -3.13991 0.00000 -0.00002 0.00002 -0.00000 -3.13991 D119 3.13408 -0.00000 0.00008 -0.00003 0.00004 3.13412 D120 -0.00470 0.00000 0.00005 -0.00000 0.00004 -0.00466 D121 0.00285 -0.00000 -0.00002 0.00001 -0.00002 0.00283 D122 -3.14156 -0.00000 0.00001 -0.00002 -0.00001 -3.14158 D123 -3.14107 0.00000 -0.00005 0.00004 -0.00001 -3.14107 D124 -0.00230 0.00000 -0.00002 0.00001 -0.00000 -0.00230 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.011308 0.000006 NO RMS Displacement 0.002027 0.000004 NO Predicted change in Energy=-1.870732D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761894 -1.630520 2.628053 2 9 0 -3.562719 -1.018131 1.751442 3 9 0 -6.953284 -0.906838 -1.481269 4 8 0 -0.769540 0.275567 -1.203073 5 7 0 -2.139262 1.986564 0.763846 6 7 0 1.556504 -1.068453 0.258005 7 7 0 -1.855679 2.696900 -0.349631 8 7 0 -3.727849 3.485388 0.630036 9 7 0 8.613944 0.926996 -1.746274 10 6 0 -1.497831 -0.216033 -0.101359 11 6 0 -0.872928 -1.582161 0.305864 12 6 0 -1.382300 0.794177 1.068290 13 6 0 -2.971612 -0.418792 -0.466309 14 6 0 -0.801972 -2.536220 -0.887787 15 6 0 0.489443 -1.405199 0.915074 16 6 0 -3.934289 -0.803631 0.467707 17 6 0 -3.417439 -0.208528 -1.772226 18 6 0 2.656079 -0.963658 1.078175 19 6 0 -5.274365 -0.974273 0.158592 20 6 0 -4.751955 -0.368624 -2.134438 21 6 0 -3.261938 2.458775 1.324463 22 6 0 2.412085 -1.231674 2.402857 23 6 0 -5.660031 -0.749065 -1.156346 24 6 0 3.943267 -0.572143 0.491526 25 6 0 -2.837211 3.584114 -0.384460 26 6 0 5.140388 -0.649264 1.220248 27 6 0 3.982474 -0.105504 -0.831668 28 6 0 6.343312 -0.263194 0.650915 29 6 0 5.180041 0.281706 -1.412830 30 6 0 6.368099 0.205869 -0.671511 31 6 0 7.605852 0.603203 -1.263901 32 1 0 -1.530826 -2.008446 1.070099 33 1 0 -0.331851 1.064241 1.199093 34 1 0 -1.766267 0.384098 2.000967 35 1 0 -0.133652 -2.135218 -1.651201 36 1 0 -1.793708 -2.675229 -1.326202 37 1 0 -0.423853 -3.511045 -0.569078 38 1 0 -0.985644 1.225057 -1.278154 39 1 0 -2.685922 0.082805 -2.517753 40 1 0 -5.988696 -1.269806 0.918288 41 1 0 -5.088263 -0.203416 -3.152264 42 1 0 -3.688119 2.036208 2.223283 43 1 0 3.095419 -1.206141 3.240349 44 1 0 -2.901852 4.327208 -1.167187 45 1 0 5.138406 -1.025097 2.238401 46 1 0 3.056550 -0.049097 -1.393900 47 1 0 7.265460 -0.327195 1.219500 48 1 0 5.203234 0.644539 -2.435471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454856 0.000000 3 F 8.771214 4.686015 0.000000 4 O 4.544885 4.266691 6.301917 0.000000 5 N 4.997527 3.468396 6.048729 2.944897 0.000000 6 N 2.562118 5.332853 8.687213 3.058042 4.821586 7 N 5.868974 4.596732 6.344533 2.787635 1.350862 8 N 7.093827 4.643975 5.844030 4.734430 2.188147 9 N 9.345069 12.817514 15.677110 9.421742 11.093009 10 C 3.815340 2.887904 5.669508 1.409202 2.451825 11 C 2.840342 3.105286 6.373432 2.395565 3.814335 12 C 3.592990 2.916399 6.358425 2.409049 1.444807 13 C 4.998242 2.372137 4.137879 2.423649 2.826981 14 C 3.953113 4.109969 6.391068 2.829595 4.997181 15 C 1.749084 4.155641 7.834859 2.982710 4.293836 16 C 5.234976 1.353533 3.594925 3.737888 3.330917 17 C 6.233084 3.618398 3.615867 2.751300 3.589405 18 C 2.536683 6.255373 9.944538 4.298213 5.638964 19 C 6.554793 2.338552 2.347863 4.869258 4.354510 20 C 7.394337 4.115362 2.358422 4.140296 4.557754 21 C 5.883273 3.515914 5.729356 4.167359 1.340775 22 C 1.712577 6.014002 10.144066 5.039568 5.810178 23 C 7.505981 3.595323 1.342747 4.996894 4.854546 24 C 3.975681 7.624048 11.078752 5.079452 6.604416 25 C 7.015782 5.125339 6.189806 3.986460 2.087559 26 C 4.702764 8.727101 12.394411 6.454073 7.755592 27 C 4.966637 8.027159 10.984303 4.781715 6.663188 28 C 6.077078 9.995525 13.481837 7.370224 8.776573 29 C 6.285330 9.388186 12.191591 5.953281 7.824108 30 C 6.759363 10.295145 13.392276 7.157745 8.809445 31 C 8.183922 11.681523 14.638849 8.382019 10.049512 32 H 2.797609 2.360834 6.093116 3.311130 4.052665 33 H 3.240361 3.883281 7.410321 2.565927 2.075297 34 H 3.292950 2.292542 6.379468 3.357247 2.058517 35 H 4.400992 4.958261 6.931462 2.533191 5.181121 36 H 4.822722 3.917558 5.456416 3.125904 5.120549 37 H 3.894100 4.631621 7.088543 3.854852 5.911263 38 H 5.144576 4.566362 6.340265 0.976662 2.465865 39 H 6.426681 4.495203 4.501563 2.331964 3.833017 40 H 6.973082 2.577373 2.611522 5.841912 5.044397 41 H 8.347036 5.199747 2.601025 4.762366 5.369221 42 H 5.780255 3.093113 5.748610 4.832998 2.128703 43 H 2.449560 6.825173 11.106740 6.072674 6.612739 44 H 7.957474 6.125992 6.626310 4.578628 3.128744 45 H 4.435338 8.714743 12.651439 6.959835 8.013044 46 H 4.893102 7.392355 10.046896 3.844579 5.982996 47 H 6.780786 10.863232 14.484572 8.413882 9.695871 48 H 7.109196 9.855792 12.292201 6.109745 8.120894 6 7 8 9 10 6 N 0.000000 7 N 5.117626 0.000000 8 N 6.985718 2.255323 0.000000 9 N 7.603053 10.709631 12.826226 0.000000 10 C 3.191352 2.945313 4.382743 10.308262 0.000000 11 C 2.483611 4.439125 5.825437 10.025362 1.556483 12 C 3.572467 2.419699 3.596705 10.385774 1.549823 13 C 4.631471 3.311563 4.125104 11.733481 1.531773 14 C 3.004928 5.365208 6.864715 10.069277 2.546755 15 C 1.297596 4.891451 6.464105 8.861683 2.529133 16 C 5.501174 4.152394 4.297052 12.859041 2.570104 17 C 5.440718 3.592267 4.417265 12.084878 2.544945 18 C 1.375764 5.982832 7.794189 6.859173 4.382375 19 C 6.832241 5.042143 4.743685 14.146677 3.860661 20 C 6.783082 4.579452 4.852269 13.434157 3.840054 21 C 6.065975 2.199287 1.324099 12.361730 3.507084 22 C 2.314962 6.420568 7.943070 7.767767 4.752901 23 C 7.360759 5.196013 4.985487 14.384143 4.326780 24 C 2.448978 6.709841 8.679215 5.391697 5.484877 25 C 6.431475 1.323543 1.353582 11.834009 4.039208 26 C 3.734415 7.912414 9.802516 4.832229 6.782351 27 C 2.828425 6.493833 8.630190 4.832502 5.529857 28 C 4.869944 8.774207 10.746189 3.509820 7.877288 29 C 4.212439 7.514314 9.684389 3.509882 6.823612 30 C 5.063531 8.598800 10.694739 2.592096 7.897844 31 C 6.457960 9.733449 11.846804 1.163519 9.214103 32 H 3.327866 4.925590 5.933193 10.930011 2.141529 33 H 2.999986 2.717752 4.209345 9.419197 2.165592 34 H 4.023509 3.298842 3.917302 11.049224 2.202723 35 H 2.763997 5.292336 7.050780 9.268583 2.818912 36 H 4.039228 5.460522 6.746923 11.021420 2.763228 37 H 3.251483 6.374705 7.829709 10.137247 3.497041 38 H 3.752665 1.945620 4.033605 9.615616 1.929747 39 H 5.198884 3.496218 4.750974 11.357588 2.709210 40 H 7.576712 5.867214 5.273176 15.005430 4.724191 41 H 7.518719 5.168769 5.455620 13.820460 4.711621 42 H 6.403695 3.227110 2.154098 12.974147 3.908185 43 H 3.358808 7.255002 8.682233 7.737623 5.765872 44 H 7.142917 2.102565 2.149637 12.021246 4.873223 45 H 4.093150 8.334771 10.076795 5.636282 7.082988 46 H 2.453164 5.723721 7.913088 5.653456 4.737184 47 H 5.836619 9.736658 11.650584 3.491020 8.862974 48 H 4.846421 7.641411 9.860629 3.491091 7.147933 11 12 13 14 15 11 C 0.000000 12 C 2.547103 0.000000 13 C 2.520744 2.520357 0.000000 14 C 1.529728 3.905710 3.060798 0.000000 15 C 1.502833 2.892085 3.854883 2.489432 0.000000 16 C 3.162947 3.070235 1.395433 3.827616 4.486807 17 C 3.560879 3.635346 1.395849 3.611240 4.890535 18 C 3.665092 4.404382 5.861161 4.277391 2.217176 19 C 4.445657 4.370713 2.449843 4.851483 5.829189 20 C 4.740738 4.792092 2.440245 4.674931 6.151932 21 C 4.803548 2.523797 3.401697 5.991283 5.400996 22 C 3.912995 4.503609 6.154435 4.781249 2.437244 23 C 5.074295 5.062567 2.795144 5.183319 6.522065 24 C 4.924463 5.528214 6.982586 5.317649 3.578026 25 C 5.570040 3.465689 4.005997 6.469469 6.135851 26 C 6.153565 6.682220 8.288675 6.581494 4.721849 27 C 5.200906 5.761950 6.970721 5.366792 4.116015 28 C 7.343899 7.808797 9.382974 7.654367 5.970070 29 C 6.562495 7.034409 8.236264 6.633314 5.501499 30 C 7.522286 7.965030 9.362826 7.679567 6.298522 31 C 8.895487 9.287759 10.656611 8.982702 7.708754 32 H 1.094808 2.806556 2.638828 2.154784 2.114102 33 H 2.845007 1.092468 3.455617 4.188008 2.617886 34 H 2.745469 1.088798 2.860932 4.219363 3.077171 35 H 2.163909 4.187613 3.521946 1.090988 2.739879 36 H 2.169394 4.235520 2.686705 1.093193 3.442248 37 H 2.165130 4.704735 4.007951 1.093084 2.733387 38 H 3.225259 2.418429 2.702851 3.785939 3.728858 39 H 3.745913 3.881389 2.131112 3.614602 4.907280 40 H 5.161755 5.049892 3.426971 5.636295 6.479555 41 H 5.623934 5.704597 3.426507 5.379788 7.007020 42 H 4.969345 2.862421 3.711375 6.238245 5.568368 43 H 4.949785 5.363681 7.153187 5.830976 3.498233 44 H 6.419272 4.448449 4.797980 7.182911 6.978337 45 H 6.338861 6.870118 8.570616 6.880744 4.848560 46 H 4.547557 5.145568 6.110305 4.618454 3.709502 47 H 8.285109 8.721473 10.375354 8.625770 6.867982 48 H 7.028005 7.461099 8.475634 6.969581 6.135748 16 17 18 19 20 16 C 0.000000 17 C 2.374570 0.000000 18 C 6.620516 6.751491 0.000000 19 C 1.385811 2.786144 7.983588 0.000000 20 C 2.762058 1.392035 8.096537 2.428520 0.000000 21 C 3.439387 4.090009 6.840806 4.146677 4.709387 22 C 6.648646 7.243031 1.373371 8.011522 8.523812 23 C 2.370382 2.387616 8.613758 1.388711 1.387804 24 C 7.880993 7.709525 1.467752 9.232404 9.085372 25 C 4.602399 4.080035 7.279956 5.197452 4.727875 26 C 9.107136 9.076649 2.508151 10.473768 10.449456 27 C 8.053006 7.460159 2.478559 9.350104 8.834970 28 C 10.293431 10.057179 3.777418 11.649825 11.440029 29 C 9.369386 8.618942 3.758514 10.646194 9.979388 30 C 10.414226 9.855965 4.267117 11.731529 11.230574 31 C 11.753830 11.064820 5.695668 13.054191 12.426491 32 H 2.755193 3.857178 4.315301 3.989291 4.830501 33 H 4.123280 4.468728 3.613132 5.446707 5.718641 34 H 2.908936 4.161077 4.714354 4.188826 5.155821 35 H 4.550575 3.809204 4.074879 5.572259 4.968209 36 H 3.362005 2.986646 5.339579 4.148836 3.837304 37 H 4.552821 4.616897 4.323032 5.521973 5.572937 38 H 3.982225 2.865816 4.858489 5.029356 4.178294 39 H 3.355169 1.084344 6.524013 3.870435 2.149235 40 H 2.154282 3.869954 8.651672 1.083857 3.414790 41 H 3.846570 2.167067 8.857167 3.404500 1.084604 42 H 3.347736 4.590882 7.110507 3.980216 5.089665 43 H 7.567454 8.278796 2.219643 8.922122 9.548353 44 H 5.483093 4.604867 7.995343 5.957533 5.138997 45 H 9.246524 9.484430 2.740775 10.618568 10.833833 46 H 7.273701 6.486993 2.666074 8.524689 7.850047 47 H 11.235060 11.094541 4.655261 12.601248 12.476734 48 H 9.696390 8.688131 4.628176 10.914659 10.011139 21 22 23 24 25 21 C 0.000000 22 C 6.853968 0.000000 23 C 4.711210 8.835151 0.000000 24 C 7.860994 2.536274 9.745261 0.000000 25 C 2.089785 7.649579 5.228820 8.001044 0.000000 26 C 8.959344 3.030083 11.059259 1.403596 9.172713 27 C 7.981600 3.767829 9.669410 1.403614 7.766684 28 C 10.006179 4.411553 12.148354 2.425092 10.007786 29 C 9.137802 4.950896 10.891990 2.425952 8.731539 30 C 10.089456 5.212324 12.075714 2.799602 9.809825 31 C 11.324824 6.617183 13.335061 4.228178 10.895725 32 H 4.797657 4.233930 4.857307 5.688884 5.924450 33 H 3.247438 3.774845 6.101285 4.631959 3.890274 34 H 2.645557 4.497873 5.139463 5.982607 4.132467 35 H 6.304405 4.871607 5.719018 4.863717 6.451714 36 H 5.961520 5.803311 4.322895 6.374950 6.415228 37 H 6.875971 4.697923 5.949032 5.369708 7.496643 38 H 3.671130 5.579421 5.075617 5.536774 3.129239 39 H 4.554081 7.206242 3.375020 7.309641 4.102802 40 H 4.637079 8.531033 2.164093 9.965578 5.932078 41 H 5.519403 9.389989 2.146704 9.745855 5.203206 42 H 1.080772 6.922701 4.802923 8.248668 3.149664 43 H 7.584076 1.081199 9.808045 2.945646 8.442860 44 H 3.135127 8.478461 5.777215 8.579663 1.081216 45 H 9.139936 2.739078 11.322842 2.164509 9.577823 46 H 7.321353 4.028546 8.747867 2.148179 6.996828 47 H 10.890306 5.076778 13.148800 3.409826 10.951483 48 H 9.438628 5.892377 11.026732 3.411033 8.803210 26 27 28 29 30 26 C 0.000000 27 C 2.418016 0.000000 28 C 1.385718 2.792217 0.000000 29 C 2.793095 1.386307 2.430877 0.000000 30 C 2.411904 2.411184 1.403369 1.402422 0.000000 31 C 3.717282 3.717251 2.451769 2.451550 1.428577 32 H 6.809921 6.134687 8.076117 7.513020 8.386263 33 H 5.734278 4.909756 6.827912 6.149428 7.008944 34 H 7.027037 6.427407 8.246630 7.740523 8.563984 35 H 6.186176 4.661960 7.124273 5.842403 6.979487 36 H 7.659676 6.341319 8.714241 7.575232 8.680117 37 H 6.507862 5.575158 7.604699 6.819129 7.743162 38 H 6.876290 5.162552 7.723328 6.238888 7.448778 39 H 8.704005 6.880832 9.575345 7.945677 9.241160 40 H 11.150460 10.190298 12.375911 11.514425 12.545735 41 H 11.132966 9.363387 12.047765 10.425883 11.729018 42 H 9.282261 8.529810 10.411013 9.743914 10.623441 43 H 2.927938 4.310405 4.259475 5.311442 5.292151 44 H 9.754114 8.194843 10.480951 9.041207 10.156925 45 H 1.085307 3.406928 2.133637 3.878268 3.390430 46 H 3.396520 1.084722 3.876843 2.149187 3.399001 47 H 2.149339 3.877426 1.085238 3.413048 2.159939 48 H 3.878422 2.150582 3.413142 1.085348 2.158911 31 32 33 34 35 31 C 0.000000 32 H 9.785047 0.000000 33 H 8.323823 3.300846 0.000000 34 H 9.926933 2.578025 1.778523 0.000000 35 H 8.218812 3.061639 4.289522 4.727654 0.000000 36 H 9.955085 2.501192 4.743182 4.519987 1.775675 37 H 9.049088 2.483968 4.905929 4.855857 1.774290 38 H 8.613984 4.033244 2.567112 3.474078 3.486618 39 H 10.380923 4.310482 4.507750 4.621186 3.490647 40 H 13.895389 4.521199 6.125889 4.662241 6.452345 41 H 12.859125 5.808772 6.569986 6.159270 5.525687 42 H 11.906626 4.726835 3.641184 2.544092 6.711680 43 H 6.626161 5.172603 4.589939 5.263166 5.934420 44 H 11.148516 6.857526 4.780286 5.184097 7.046996 45 H 4.583205 6.841825 5.947202 7.051009 6.644996 46 H 4.597668 5.563664 4.409580 5.913741 3.820405 47 H 2.673721 8.956762 7.723707 9.093334 8.139823 48 H 2.673361 8.042072 6.635011 8.265819 6.068318 36 37 38 39 40 36 H 0.000000 37 H 1.774352 0.000000 38 H 3.983404 4.821729 0.000000 39 H 3.134101 4.672263 2.394220 0.000000 40 H 4.960935 6.180849 6.006599 4.954215 0.000000 41 H 4.505380 6.274550 4.731205 2.501154 4.303180 42 H 6.195585 7.016034 4.496821 5.224710 4.233839 43 H 6.849465 5.675350 6.556117 8.260812 9.376415 44 H 7.091360 8.242356 3.647945 4.459328 6.723419 45 H 7.967656 6.708250 7.411704 9.223262 11.207809 46 H 5.515991 4.977813 4.239835 5.852898 9.415562 47 H 9.698576 8.512429 8.759480 10.637911 13.291046 48 H 7.823588 7.239918 6.322863 7.909557 11.839414 41 42 43 44 45 41 H 0.000000 42 H 5.989392 0.000000 43 H 10.432814 7.587070 0.000000 44 H 5.408094 4.166795 9.274243 0.000000 45 H 11.589616 9.342343 2.282646 10.241628 0.000000 46 H 8.333884 7.932406 4.776664 7.396350 4.298874 47 H 13.105041 11.250518 4.716527 11.433896 2.459591 48 H 10.351218 10.133948 6.331101 8.992387 4.963565 46 47 48 46 H 0.000000 47 H 4.962068 0.000000 48 H 2.484805 4.307651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866158 0.0628029 0.0601861 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.2094101118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1551457958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000036 -0.000097 0.000038 Rot= 1.000000 0.000026 -0.000005 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2117 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2622 2161. Error on total polarization charges = 0.01039 SCF Done: E(RAPFD) = -1794.26257386 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013914 -0.000014685 0.000040098 2 9 -0.000000363 -0.000005677 0.000015822 3 9 0.000019223 0.000003957 0.000004351 4 8 -0.000049889 0.000018839 0.000015218 5 7 0.000010406 -0.000019007 -0.000013636 6 7 -0.000024849 -0.000006131 -0.000008213 7 7 -0.000018750 -0.000033070 -0.000005722 8 7 -0.000005748 0.000017997 0.000027662 9 7 0.000021016 0.000013422 -0.000016206 10 6 0.000021029 0.000043879 -0.000037010 11 6 0.000001022 -0.000040687 0.000046079 12 6 -0.000004285 0.000007648 0.000013173 13 6 0.000003533 -0.000008076 0.000051588 14 6 0.000003023 0.000014434 0.000003245 15 6 0.000008236 0.000016361 -0.000070944 16 6 0.000007026 0.000016959 -0.000041387 17 6 -0.000018057 0.000001476 -0.000014042 18 6 0.000034431 0.000006103 0.000014467 19 6 0.000002877 -0.000002112 0.000004444 20 6 0.000032691 0.000011619 -0.000003740 21 6 -0.000022198 0.000002938 -0.000000621 22 6 -0.000017567 -0.000001726 -0.000015166 23 6 -0.000041920 -0.000011594 0.000013112 24 6 -0.000017218 0.000001837 -0.000002732 25 6 0.000024068 0.000003092 -0.000008453 26 6 -0.000011580 -0.000005119 0.000008164 27 6 0.000003751 -0.000009946 0.000004499 28 6 0.000028607 0.000006237 -0.000007809 29 6 -0.000005488 0.000008089 -0.000016976 30 6 -0.000000002 0.000002989 -0.000000222 31 6 -0.000026140 -0.000019242 0.000018095 32 1 0.000002036 0.000006915 -0.000012008 33 1 0.000000617 -0.000000305 -0.000000644 34 1 0.000014639 -0.000000204 0.000006061 35 1 0.000000575 -0.000001454 -0.000006838 36 1 0.000000050 0.000002292 -0.000000061 37 1 -0.000000658 0.000000425 0.000001833 38 1 0.000018700 -0.000012462 0.000008100 39 1 -0.000002429 0.000001605 -0.000002873 40 1 -0.000000694 -0.000000226 0.000000427 41 1 -0.000003279 0.000000887 0.000002059 42 1 0.000004280 -0.000016534 -0.000005522 43 1 -0.000003452 -0.000006357 0.000000406 44 1 0.000000166 0.000000929 0.000004555 45 1 0.000003706 0.000004584 -0.000010721 46 1 -0.000001824 0.000000674 0.000001656 47 1 -0.000003678 -0.000000578 -0.000007016 48 1 0.000000449 -0.000000995 0.000003446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070944 RMS 0.000016847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063705 RMS 0.000009617 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= -1.52D-07 DEPred=-1.87D-07 R= 8.11D-01 Trust test= 8.11D-01 RLast= 6.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00210 0.00370 0.00574 0.00660 0.00895 Eigenvalues --- 0.01008 0.01161 0.01320 0.01515 0.01676 Eigenvalues --- 0.01705 0.01727 0.01797 0.01905 0.01996 Eigenvalues --- 0.02055 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02168 0.02173 0.02176 0.02190 0.02198 Eigenvalues --- 0.02202 0.02221 0.02224 0.02241 0.02248 Eigenvalues --- 0.02260 0.02414 0.02480 0.02502 0.02547 Eigenvalues --- 0.02728 0.03010 0.03984 0.04901 0.05133 Eigenvalues --- 0.05482 0.05637 0.05680 0.05902 0.06222 Eigenvalues --- 0.06622 0.07791 0.08228 0.09206 0.12712 Eigenvalues --- 0.14730 0.15922 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16019 0.16091 0.16237 0.16947 Eigenvalues --- 0.17274 0.18857 0.20404 0.21975 0.22335 Eigenvalues --- 0.22618 0.23215 0.23552 0.23658 0.24038 Eigenvalues --- 0.24188 0.24635 0.24786 0.24921 0.24996 Eigenvalues --- 0.25003 0.25163 0.25728 0.25947 0.27183 Eigenvalues --- 0.27476 0.28350 0.29292 0.29352 0.30478 Eigenvalues --- 0.32164 0.32937 0.33278 0.34217 0.34425 Eigenvalues --- 0.34452 0.34491 0.34555 0.34800 0.35282 Eigenvalues --- 0.35342 0.35350 0.35397 0.35440 0.35487 Eigenvalues --- 0.35564 0.35829 0.35888 0.35894 0.36136 Eigenvalues --- 0.36597 0.40696 0.41124 0.41540 0.42271 Eigenvalues --- 0.42847 0.43112 0.44689 0.45280 0.46080 Eigenvalues --- 0.46529 0.46864 0.47364 0.47565 0.47699 Eigenvalues --- 0.47914 0.48331 0.49185 0.49875 0.51994 Eigenvalues --- 0.52739 0.53516 0.55170 0.56220 0.60363 Eigenvalues --- 0.62383 0.65284 1.25841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.56568477D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15950 0.26008 -0.24470 -0.19436 -0.09336 RFO-DIIS coefs: 0.02315 0.05279 0.01142 0.00633 0.01915 Iteration 1 RMS(Cart)= 0.00076479 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30529 0.00003 0.00011 0.00002 0.00013 3.30542 R2 3.23630 -0.00001 0.00006 -0.00009 -0.00003 3.23627 R3 2.55781 0.00001 0.00007 -0.00004 0.00003 2.55784 R4 2.53742 -0.00002 -0.00011 0.00005 -0.00006 2.53737 R5 2.66301 -0.00003 -0.00012 0.00003 -0.00008 2.66292 R6 1.84562 -0.00002 0.00000 -0.00002 -0.00002 1.84560 R7 2.55276 -0.00001 -0.00003 -0.00002 -0.00005 2.55271 R8 2.73029 -0.00002 -0.00006 0.00002 -0.00004 2.73025 R9 2.53370 0.00001 0.00008 -0.00004 0.00003 2.53373 R10 2.45210 -0.00001 -0.00007 0.00004 -0.00002 2.45208 R11 2.59982 0.00003 0.00001 0.00004 0.00005 2.59987 R12 2.50113 -0.00000 0.00001 -0.00001 -0.00000 2.50113 R13 2.50218 0.00001 -0.00008 0.00008 -0.00000 2.50218 R14 2.55790 0.00002 -0.00001 0.00004 0.00003 2.55793 R15 2.19873 0.00003 -0.00000 0.00003 0.00002 2.19876 R16 2.94133 0.00002 0.00013 -0.00005 0.00008 2.94140 R17 2.92874 -0.00003 0.00003 -0.00006 -0.00003 2.92871 R18 2.89463 -0.00001 0.00016 -0.00015 0.00001 2.89464 R19 2.89077 -0.00001 0.00006 -0.00008 -0.00003 2.89074 R20 2.83994 -0.00001 -0.00002 -0.00001 -0.00003 2.83991 R21 2.06889 -0.00001 -0.00003 -0.00001 -0.00004 2.06885 R22 2.06447 0.00000 0.00000 -0.00001 -0.00000 2.06446 R23 2.05753 -0.00000 -0.00002 0.00002 -0.00000 2.05753 R24 2.63699 -0.00002 0.00004 -0.00008 -0.00004 2.63695 R25 2.63777 0.00002 0.00005 -0.00001 0.00005 2.63782 R26 2.06167 0.00000 0.00000 0.00001 0.00001 2.06168 R27 2.06584 -0.00000 -0.00003 0.00001 -0.00001 2.06582 R28 2.06563 0.00000 -0.00002 0.00001 -0.00001 2.06562 R29 2.61880 0.00000 -0.00005 0.00003 -0.00001 2.61879 R30 2.63056 -0.00002 -0.00003 -0.00001 -0.00004 2.63053 R31 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 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Maximum Force 0.000064 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004792 0.000006 NO RMS Displacement 0.000765 0.000004 NO Predicted change in Energy=-7.477245D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761788 -1.630441 2.627780 2 9 0 -3.562526 -1.018337 1.751397 3 9 0 -6.953317 -0.907179 -1.481074 4 8 0 -0.769789 0.276063 -1.203229 5 7 0 -2.139740 1.986422 0.763905 6 7 0 1.556656 -1.068378 0.257756 7 7 0 -1.856641 2.696705 -0.349697 8 7 0 -3.728106 3.485605 0.631053 9 7 0 8.614353 0.926247 -1.746177 10 6 0 -1.497843 -0.215773 -0.101520 11 6 0 -0.872824 -1.581965 0.305465 12 6 0 -1.382380 0.794285 1.068243 13 6 0 -2.971647 -0.418663 -0.466316 14 6 0 -0.801772 -2.535728 -0.888399 15 6 0 0.489516 -1.405039 0.914714 16 6 0 -3.934215 -0.803694 0.467702 17 6 0 -3.417610 -0.208351 -1.772207 18 6 0 2.656150 -0.963557 1.078074 19 6 0 -5.274283 -0.974506 0.158679 20 6 0 -4.752115 -0.368564 -2.134333 21 6 0 -3.262127 2.458736 1.325054 22 6 0 2.411964 -1.231520 2.402730 23 6 0 -5.660101 -0.749234 -1.156215 24 6 0 3.943427 -0.572146 0.491551 25 6 0 -2.837927 3.584216 -0.383880 26 6 0 5.140327 -0.648225 1.220770 27 6 0 3.982967 -0.106787 -0.832098 28 6 0 6.343355 -0.262398 0.651472 29 6 0 5.180615 0.280184 -1.413234 30 6 0 6.368439 0.205367 -0.671415 31 6 0 7.606286 0.602409 -1.263748 32 1 0 -1.530739 -2.008447 1.069548 33 1 0 -0.331992 1.064665 1.198871 34 1 0 -1.766012 0.384034 2.000979 35 1 0 -0.133349 -2.134637 -1.651683 36 1 0 -1.793478 -2.674578 -1.326917 37 1 0 -0.423764 -3.510633 -0.569812 38 1 0 -0.985889 1.225560 -1.278085 39 1 0 -2.686186 0.083119 -2.517773 40 1 0 -5.988529 -1.270223 0.918387 41 1 0 -5.088524 -0.203333 -3.152127 42 1 0 -3.687962 2.036023 2.223960 43 1 0 3.095194 -1.206100 3.240311 44 1 0 -2.902773 4.327389 -1.166510 45 1 0 5.138114 -1.022993 2.239298 46 1 0 3.057210 -0.051193 -1.394673 47 1 0 7.265325 -0.325591 1.220425 48 1 0 5.204071 0.642003 -2.436224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454482 0.000000 3 F 8.770896 4.686009 0.000000 4 O 4.545010 4.266693 6.301847 0.000000 5 N 4.997458 3.468146 6.048419 2.944777 0.000000 6 N 2.562176 5.332869 8.687298 3.058487 4.821964 7 N 5.869049 4.596323 6.343823 2.787341 1.350836 8 N 7.093658 4.644145 5.844623 4.734700 2.188174 9 N 9.345102 12.817598 15.677502 9.422295 11.093917 10 C 3.815271 2.887963 5.669516 1.409159 2.451664 11 C 2.840326 3.105301 6.373339 2.395631 3.814267 12 C 3.592897 2.916391 6.358406 2.409026 1.444785 13 C 4.998037 2.372129 4.137883 2.423606 2.826650 14 C 3.953199 4.110081 6.391005 2.829543 4.997010 15 C 1.749152 4.155553 7.834757 2.982890 4.293918 16 C 5.234681 1.353550 3.594915 3.737844 3.330559 17 C 6.232944 3.618407 3.615846 2.751245 3.589129 18 C 2.536717 6.255262 9.944560 4.298612 5.639294 19 C 6.554453 2.338543 2.347866 4.869207 4.354165 20 C 7.394131 4.115364 2.358419 4.140220 4.557439 21 C 5.883056 3.515971 5.729627 4.167496 1.340791 22 C 1.712562 6.013669 10.143846 5.039772 5.810242 23 C 7.505718 3.595337 1.342716 4.996859 4.854237 24 C 3.975713 7.624017 11.078922 5.079974 6.604950 25 C 7.015746 5.125226 6.189740 3.986527 2.087540 26 C 4.702769 8.726867 12.394484 6.454421 7.755609 27 C 4.966716 8.027443 10.984721 4.782573 6.664555 28 C 6.077107 9.995387 13.482024 7.370663 8.776830 29 C 6.285405 9.388481 12.192077 5.954110 7.825521 30 C 6.759394 10.295219 13.392628 7.158360 8.810301 31 C 8.183934 11.681622 14.639267 8.382649 10.050468 32 H 2.797615 2.360804 6.092850 3.311125 4.052565 33 H 3.240637 3.883366 7.410278 2.565862 2.075280 34 H 3.292531 2.292684 6.379659 3.357241 2.058561 35 H 4.401055 4.958461 6.931647 2.533307 5.181100 36 H 4.822782 3.917739 5.456318 3.125623 5.120191 37 H 3.894258 4.631563 7.088260 3.854869 5.911090 38 H 5.144599 4.566388 6.340345 0.976651 2.465767 39 H 6.426626 4.495218 4.501538 2.331915 3.832829 40 H 6.972701 2.577371 2.611518 5.841875 5.044083 41 H 8.346862 5.199754 2.601013 4.762300 5.368953 42 H 5.779818 3.093246 5.749109 4.833096 2.128664 43 H 2.449499 6.824761 11.106458 6.072886 6.612814 44 H 7.957473 6.125867 6.626202 4.578669 3.128714 45 H 4.435329 8.714311 12.651375 6.960019 8.012523 46 H 4.893170 7.392837 10.047429 3.845734 5.984950 47 H 6.780802 10.862974 14.484686 8.414223 9.695827 48 H 7.109291 9.856273 12.292857 6.110743 8.122798 6 7 8 9 10 6 N 0.000000 7 N 5.118149 0.000000 8 N 6.986188 2.255352 0.000000 9 N 7.602983 10.711040 12.827229 0.000000 10 C 3.191547 2.944971 4.383028 10.308521 0.000000 11 C 2.483630 4.438937 5.825711 10.025312 1.556524 12 C 3.572722 2.419644 3.596771 10.386195 1.549805 13 C 4.631624 3.310946 4.125501 11.733807 1.531777 14 C 3.004824 5.364821 6.865029 10.068985 2.546740 15 C 1.297584 4.891574 6.464301 8.861614 2.529165 16 C 5.501254 4.151776 4.297354 12.859257 2.570131 17 C 5.440930 3.591589 4.417848 12.085368 2.544948 18 C 1.375790 5.983422 7.794459 6.859149 4.382497 19 C 6.832302 5.041479 4.744090 14.146927 3.860684 20 C 6.783246 4.578709 4.852893 13.434644 3.840048 21 C 6.066328 2.199275 1.324097 12.362514 3.507251 22 C 2.314969 6.420888 7.942957 7.767819 4.752852 23 C 7.360893 5.195313 4.986060 14.384552 4.326819 24 C 2.448996 6.710728 8.679701 5.391674 5.485084 25 C 6.432005 1.323543 1.353599 11.835344 4.039241 26 C 3.734518 7.912806 9.802317 4.832245 6.782386 27 C 2.828325 6.495637 8.631728 4.832435 5.530361 28 C 4.870021 8.774883 10.746268 3.509847 7.877408 29 C 4.212352 7.516226 9.686028 3.509815 6.824102 30 C 5.063501 8.600128 10.695634 2.592086 7.898134 31 C 6.457905 9.734915 11.847849 1.163532 9.214410 32 H 3.327874 4.925336 5.933406 10.929941 2.141533 33 H 3.000427 2.717752 4.209152 9.419636 2.165582 34 H 4.023487 3.298840 3.917430 11.049305 2.202767 35 H 2.763870 5.292142 7.051261 9.268237 2.819023 36 H 4.039116 5.459820 6.747168 11.021101 2.763100 37 H 3.251390 6.374373 7.829948 10.136927 3.497005 38 H 3.753065 1.945348 4.033902 9.616306 1.929726 39 H 5.199154 3.495644 4.751591 11.358186 2.709202 40 H 7.576740 5.866605 5.273516 15.005616 4.724229 41 H 7.518911 5.168066 5.456322 13.821052 4.711619 42 H 6.403849 3.227065 2.154124 12.974611 3.908333 43 H 3.358825 7.255392 8.682035 7.737769 5.765810 44 H 7.143483 2.102547 2.149652 12.022811 4.873228 45 H 4.093338 8.334606 10.075900 5.636291 7.082864 46 H 2.452927 5.726155 7.915366 5.653386 4.737915 47 H 5.836726 9.737034 11.650240 3.491089 8.862997 48 H 4.846294 7.643889 9.862963 3.490986 7.148585 11 12 13 14 15 11 C 0.000000 12 C 2.547164 0.000000 13 C 2.520710 2.520295 0.000000 14 C 1.529714 3.905707 3.060797 0.000000 15 C 1.502816 2.892161 3.854845 2.489397 0.000000 16 C 3.162932 3.070187 1.395412 3.827682 4.486739 17 C 3.560826 3.635327 1.395875 3.611151 4.890526 18 C 3.665107 4.404524 5.861242 4.277378 2.217183 19 C 4.445604 4.370679 2.449839 4.851509 5.829092 20 C 4.740661 4.792059 2.440258 4.674844 6.151883 21 C 4.803707 2.523845 3.401884 5.991444 5.401107 22 C 3.912948 4.503531 6.154302 4.781275 2.437234 23 C 5.074247 5.062565 2.795179 5.183305 6.522010 24 C 4.924493 5.528465 6.982787 5.317596 3.578028 25 C 5.570122 3.465687 4.005960 6.469480 6.136031 26 C 6.153669 6.682052 8.288732 6.581778 4.721915 27 C 5.200856 5.762827 6.971207 5.366251 4.115946 28 C 7.343992 7.808794 9.383131 7.654546 5.970123 29 C 6.562442 7.035264 8.236773 6.632780 5.501430 30 C 7.522282 7.965452 9.363156 7.679362 6.298488 31 C 8.895461 9.288225 10.656977 8.982440 7.708695 32 H 1.094788 2.806657 2.638657 2.154757 2.114120 33 H 2.845228 1.092467 3.455559 4.188105 2.618216 34 H 2.745488 1.088796 2.861018 4.219393 3.077037 35 H 2.163954 4.187680 3.522158 1.090993 2.739830 36 H 2.169349 4.235422 2.686609 1.093187 3.442194 37 H 2.165068 4.704730 4.007829 1.093081 2.733390 38 H 3.225309 2.418359 2.702902 3.785901 3.728973 39 H 3.745859 3.881388 2.131138 3.614448 4.907307 40 H 5.161714 5.049877 3.426971 5.636349 6.479448 41 H 5.623851 5.704583 3.426531 5.379663 7.006984 42 H 4.969453 2.862394 3.711627 6.238412 5.568335 43 H 4.949723 5.363589 7.153020 5.830995 3.498219 44 H 6.419336 4.448431 4.797919 7.182891 6.978527 45 H 6.339048 6.869550 8.570519 6.881359 4.848706 46 H 4.547406 5.146917 6.110974 4.617464 3.709343 47 H 8.285234 8.721244 10.375421 8.626117 6.868061 48 H 7.027912 7.462293 8.476315 6.968779 6.135650 16 17 18 19 20 16 C 0.000000 17 C 2.374554 0.000000 18 C 6.620500 6.751667 0.000000 19 C 1.385805 2.786135 7.983556 0.000000 20 C 2.762043 1.392015 8.096664 2.428523 0.000000 21 C 3.439507 4.090301 6.840986 4.146849 4.709676 22 C 6.648410 7.242991 1.373370 8.011256 8.523712 23 C 2.370392 2.387628 8.613827 1.388722 1.387826 24 C 7.881080 7.709852 1.467751 9.232490 9.085657 25 C 4.602259 4.080079 7.280414 5.197321 4.727861 26 C 9.107063 9.076877 2.508173 10.473710 10.449658 27 C 8.053380 7.460742 2.478559 9.350468 8.835497 28 C 10.293455 10.057514 3.777446 11.649869 11.440343 29 C 9.369783 8.619571 3.758515 10.646598 9.979980 30 C 10.414435 9.856453 4.267105 11.731757 11.231040 31 C 11.754072 11.065359 5.695633 13.054464 12.427019 32 H 2.755058 3.856969 4.315311 3.989090 4.830252 33 H 4.123273 4.468660 3.613484 5.446692 5.718556 34 H 2.909079 4.161206 4.714156 4.188993 5.155969 35 H 4.550800 3.809393 4.074838 5.572478 4.968397 36 H 3.362085 2.986363 5.339547 4.148884 3.837077 37 H 4.552715 4.616701 4.323077 5.521790 5.572696 38 H 3.982244 2.865925 4.858824 5.029404 4.178379 39 H 3.355156 1.084345 6.524278 3.870428 2.149211 40 H 2.154292 3.869947 8.651590 1.083860 3.414792 41 H 3.846560 2.167062 8.857343 3.404504 1.084609 42 H 3.347996 4.591259 7.110435 3.980589 5.090106 43 H 7.567158 8.278736 2.219652 8.921784 9.548221 44 H 5.482931 4.604874 7.995867 5.957371 5.138942 45 H 9.246286 9.484526 2.740825 10.618349 10.833908 46 H 7.274250 6.487722 2.666033 8.525209 7.850694 47 H 11.234984 11.094805 4.655294 12.601197 12.476984 48 H 9.696962 8.688924 4.628176 10.915242 10.011894 21 22 23 24 25 21 C 0.000000 22 C 6.853808 0.000000 23 C 4.711481 8.834983 0.000000 24 C 7.861360 2.536288 9.745473 0.000000 25 C 2.089762 7.649697 5.228762 8.001780 0.000000 26 C 8.959091 3.030054 11.059363 1.403610 9.172840 27 C 7.982894 3.767915 9.669879 1.403626 7.768462 28 C 10.006177 4.411569 12.148568 2.425113 10.008213 29 C 9.139158 4.950986 10.892515 2.425965 8.733454 30 C 10.090161 5.212360 12.076095 2.799589 9.811038 31 C 11.325646 6.617201 13.335499 4.228143 10.897107 32 H 4.797783 4.233898 4.857085 5.688895 5.924447 33 H 3.247314 3.775054 6.101263 4.632349 3.890109 34 H 2.645681 4.497433 5.139660 5.982503 4.132520 35 H 6.304704 4.871602 5.719250 4.863633 6.451925 36 H 5.961610 5.803311 4.322831 6.374882 6.415036 37 H 6.876059 4.698054 5.948816 5.369688 7.496641 38 H 3.671283 5.579521 5.075719 5.537284 3.129361 39 H 4.554403 7.206300 3.375030 7.310073 4.102950 40 H 4.637217 8.530713 2.164086 9.965603 5.931927 41 H 5.519736 9.389938 2.146712 9.746207 5.203259 42 H 1.080765 6.922275 4.803392 8.248750 3.149649 43 H 7.583849 1.081199 9.807822 2.945688 8.442974 44 H 3.135106 8.478643 5.777115 8.580505 1.081213 45 H 9.139055 2.738994 11.322805 2.164523 9.577300 46 H 7.323297 4.028620 8.748465 2.148164 6.999325 47 H 10.889934 5.076777 13.148937 3.409847 10.951534 48 H 9.440563 5.892489 11.027429 3.411047 8.805819 26 27 28 29 30 26 C 0.000000 27 C 2.418037 0.000000 28 C 1.385727 2.792244 0.000000 29 C 2.793125 1.386300 2.430920 0.000000 30 C 2.411896 2.411169 1.403375 1.402433 0.000000 31 C 3.717240 3.717220 2.451725 2.451542 1.428555 32 H 6.810007 6.134616 8.076189 7.512943 8.386235 33 H 5.734174 4.910805 6.827957 6.150394 7.009432 34 H 7.026507 6.427907 8.246265 7.741012 8.564047 35 H 6.186442 4.661325 7.124430 5.841783 6.979240 36 H 7.659926 6.340797 8.714395 7.574697 8.679899 37 H 6.508354 5.574427 7.605029 6.818410 7.742932 38 H 6.876473 5.163679 7.723667 6.240014 7.449495 39 H 8.704359 6.881509 9.575808 7.946408 9.241764 40 H 11.150325 10.190609 12.375877 11.514773 12.545895 41 H 11.133264 9.363964 12.048184 10.426541 11.729577 42 H 9.281717 8.530784 10.410705 9.744938 10.623826 43 H 2.927855 4.310585 4.259485 5.311638 5.292255 44 H 9.754348 8.196778 10.481512 9.043335 10.158325 45 H 1.085290 3.406944 2.133612 3.878281 3.390400 46 H 3.396523 1.084715 3.876863 2.149187 3.398994 47 H 2.149351 3.877448 1.085233 3.413084 2.159949 48 H 3.878448 2.150582 3.413177 1.085344 2.158925 31 32 33 34 35 31 C 0.000000 32 H 9.784992 0.000000 33 H 8.324328 3.301172 0.000000 34 H 9.927039 2.578155 1.778496 0.000000 35 H 8.218508 3.061654 4.289598 4.727709 0.000000 36 H 9.954808 2.501161 4.743151 4.520038 1.775680 37 H 9.048778 2.483838 4.906119 4.855823 1.774303 38 H 8.614755 4.033243 2.566862 3.474049 3.486736 39 H 10.381581 4.310288 4.507672 4.621297 3.490778 40 H 13.895592 4.521031 6.125911 4.662426 6.452566 41 H 12.859760 5.808512 6.569901 6.159431 5.525851 42 H 11.907115 4.726946 3.641000 2.544147 6.711951 43 H 6.626251 5.172545 4.590147 5.262679 5.934414 44 H 11.150124 6.857496 4.780096 5.184136 7.047190 45 H 4.583136 6.842005 5.946668 7.050070 6.645585 46 H 4.597655 5.563498 4.411157 5.914672 3.819222 47 H 2.673679 8.956869 7.723503 9.092738 8.140149 48 H 2.673370 8.041951 6.636305 8.266642 6.067395 36 37 38 39 40 36 H 0.000000 37 H 1.774348 0.000000 38 H 3.983173 4.821738 0.000000 39 H 3.133681 4.672061 2.394370 0.000000 40 H 4.961053 6.180677 6.006649 4.954210 0.000000 41 H 4.505083 6.274278 4.731320 2.501138 4.303178 42 H 6.195769 7.016091 4.496929 5.225076 4.234194 43 H 6.849460 5.675471 6.556227 8.260869 9.376005 44 H 7.091108 8.242337 3.648045 4.459445 6.723239 45 H 7.968224 6.709243 7.411572 9.223496 11.207503 46 H 5.515063 4.976475 4.241503 5.853716 9.416033 47 H 9.698897 8.513021 8.759632 10.638315 13.290907 48 H 7.822785 7.238812 6.324352 7.910445 11.839945 41 42 43 44 45 41 H 0.000000 42 H 5.989875 0.000000 43 H 10.432739 7.586536 0.000000 44 H 5.408107 4.166793 9.274437 0.000000 45 H 11.589799 9.341169 2.282341 10.241191 0.000000 46 H 8.334554 7.933998 4.776853 7.399017 4.298872 47 H 13.105410 11.249835 4.716484 11.434068 2.459572 48 H 10.352035 10.135524 6.331342 8.995286 4.963574 46 47 48 46 H 0.000000 47 H 4.962082 0.000000 48 H 2.484826 4.307678 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866324 0.0627969 0.0601843 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1913135137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1370501951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000031 -0.000071 0.000020 Rot= 1.000000 -0.000008 -0.000003 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2131 1021. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2818 2526. Error on total polarization charges = 0.01039 SCF Done: E(RAPFD) = -1794.26257394 A.U. after 7 cycles NFock= 7 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 0.000007836 -0.000000216 0.000012714 2 9 -0.000000794 0.000000042 0.000009409 3 9 -0.000001517 0.000002219 0.000000751 4 8 -0.000015371 0.000003395 0.000003742 5 7 -0.000025152 -0.000007422 0.000000079 6 7 -0.000018853 0.000005042 0.000004650 7 7 -0.000002249 0.000013399 0.000017209 8 7 0.000003476 -0.000005530 0.000001496 9 7 0.000001235 -0.000005510 -0.000001632 10 6 0.000002655 0.000008562 -0.000011832 11 6 0.000006599 -0.000014468 0.000016248 12 6 -0.000004321 -0.000005561 -0.000004261 13 6 -0.000002874 -0.000006102 0.000016294 14 6 0.000002478 0.000006081 0.000004228 15 6 0.000004381 0.000000365 -0.000039164 16 6 0.000012203 0.000005145 -0.000019564 17 6 -0.000003443 0.000002824 0.000001657 18 6 0.000025204 0.000009316 0.000009506 19 6 -0.000015532 -0.000000124 -0.000010359 20 6 0.000008491 0.000002460 -0.000001185 21 6 0.000015413 0.000004302 0.000020447 22 6 -0.000007036 -0.000009436 -0.000009769 23 6 -0.000003016 -0.000005445 0.000019189 24 6 -0.000009081 -0.000005190 -0.000007693 25 6 0.000009796 0.000001431 -0.000021229 26 6 -0.000010620 0.000003197 -0.000007122 27 6 0.000001831 -0.000008673 0.000017968 28 6 0.000004165 0.000003585 -0.000016084 29 6 0.000004594 0.000002974 -0.000005429 30 6 -0.000000642 -0.000008722 0.000006987 31 6 0.000001678 0.000015882 -0.000009047 32 1 0.000000285 0.000003838 -0.000000744 33 1 0.000004223 0.000000404 0.000000274 34 1 0.000005630 -0.000000224 0.000002479 35 1 -0.000002202 -0.000000165 -0.000000981 36 1 -0.000002410 -0.000000633 -0.000004331 37 1 0.000001244 -0.000003843 -0.000003477 38 1 0.000006227 -0.000002160 0.000004880 39 1 -0.000001756 0.000002669 0.000000076 40 1 0.000002616 -0.000000011 0.000001493 41 1 -0.000001071 0.000001379 0.000004400 42 1 0.000000618 -0.000009386 0.000002805 43 1 -0.000000295 -0.000004199 -0.000001584 44 1 -0.000002181 0.000002726 0.000003557 45 1 0.000001542 0.000000475 -0.000000996 46 1 -0.000004280 0.000001499 -0.000002063 47 1 -0.000001059 -0.000000302 -0.000005706 48 1 0.000001334 0.000000114 0.000001713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039164 RMS 0.000008600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016819 RMS 0.000004585 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= -8.09D-08 DEPred=-7.48D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.00D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00229 0.00364 0.00529 0.00658 0.00852 Eigenvalues --- 0.01010 0.01077 0.01331 0.01515 0.01633 Eigenvalues --- 0.01706 0.01756 0.01813 0.01842 0.01994 Eigenvalues --- 0.02053 0.02063 0.02123 0.02130 0.02165 Eigenvalues --- 0.02168 0.02172 0.02179 0.02192 0.02197 Eigenvalues --- 0.02202 0.02221 0.02224 0.02243 0.02250 Eigenvalues --- 0.02261 0.02424 0.02491 0.02502 0.02536 Eigenvalues --- 0.02738 0.03524 0.03993 0.04908 0.05125 Eigenvalues --- 0.05509 0.05651 0.05681 0.05897 0.06321 Eigenvalues --- 0.06793 0.07817 0.08580 0.09202 0.12712 Eigenvalues --- 0.14721 0.15710 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16010 0.16053 0.16136 0.16193 0.16958 Eigenvalues --- 0.17397 0.19017 0.20393 0.21979 0.22289 Eigenvalues --- 0.22648 0.22726 0.23496 0.23895 0.24177 Eigenvalues --- 0.24463 0.24652 0.24766 0.24948 0.24997 Eigenvalues --- 0.25004 0.25149 0.25479 0.25974 0.27325 Eigenvalues --- 0.27581 0.28311 0.29342 0.29571 0.30716 Eigenvalues --- 0.32125 0.32877 0.33438 0.34210 0.34394 Eigenvalues --- 0.34452 0.34512 0.34579 0.34826 0.35291 Eigenvalues --- 0.35340 0.35345 0.35406 0.35449 0.35502 Eigenvalues --- 0.35581 0.35843 0.35891 0.35921 0.36107 Eigenvalues --- 0.36734 0.41135 0.41386 0.41560 0.42285 Eigenvalues --- 0.42850 0.43120 0.44547 0.45286 0.46161 Eigenvalues --- 0.46549 0.46834 0.47383 0.47517 0.47743 Eigenvalues --- 0.47972 0.48384 0.49048 0.51068 0.52103 Eigenvalues --- 0.52690 0.53196 0.55322 0.56391 0.60830 Eigenvalues --- 0.62994 0.65854 1.25944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.56471377D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51190 -0.15881 -0.39244 -0.07553 0.02268 RFO-DIIS coefs: 0.08580 0.00640 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056634 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30542 0.00001 0.00010 0.00000 0.00010 3.30552 R2 3.23627 -0.00001 -0.00006 0.00004 -0.00002 3.23625 R3 2.55784 0.00001 0.00000 0.00003 0.00003 2.55787 R4 2.53737 0.00000 -0.00002 -0.00001 -0.00004 2.53733 R5 2.66292 -0.00001 -0.00004 -0.00003 -0.00007 2.66286 R6 1.84560 -0.00000 -0.00001 -0.00000 -0.00001 1.84559 R7 2.55271 0.00000 -0.00007 0.00006 -0.00002 2.55269 R8 2.73025 0.00000 0.00001 -0.00002 -0.00001 2.73023 R9 2.53373 -0.00001 0.00004 -0.00003 0.00000 2.53373 R10 2.45208 -0.00001 0.00001 -0.00004 -0.00003 2.45205 R11 2.59987 0.00002 0.00006 -0.00001 0.00005 2.59992 R12 2.50113 -0.00001 0.00000 -0.00002 -0.00001 2.50112 R13 2.50218 0.00001 0.00001 -0.00000 0.00000 2.50218 R14 2.55793 0.00001 0.00004 -0.00001 0.00003 2.55796 R15 2.19876 -0.00000 0.00004 -0.00003 0.00001 2.19877 R16 2.94140 0.00001 0.00005 0.00003 0.00008 2.94148 R17 2.92871 -0.00000 0.00005 -0.00006 -0.00001 2.92870 R18 2.89464 0.00000 0.00005 -0.00002 0.00003 2.89467 R19 2.89074 0.00000 -0.00003 0.00003 -0.00000 2.89074 R20 2.83991 -0.00001 -0.00004 0.00001 -0.00003 2.83988 R21 2.06885 -0.00000 -0.00006 0.00003 -0.00002 2.06883 R22 2.06446 0.00000 -0.00001 0.00002 0.00001 2.06447 R23 2.05753 -0.00000 -0.00001 0.00000 -0.00001 2.05752 R24 2.63695 -0.00001 -0.00003 -0.00000 -0.00003 2.63692 R25 2.63782 0.00000 0.00007 -0.00004 0.00003 2.63785 R26 2.06168 -0.00000 0.00002 -0.00002 0.00000 2.06168 R27 2.06582 0.00000 -0.00002 0.00002 -0.00000 2.06582 R28 2.06562 0.00000 -0.00001 0.00001 0.00000 2.06563 R29 2.61879 0.00001 -0.00001 0.00002 0.00001 2.61880 R30 2.63053 -0.00000 -0.00003 0.00001 -0.00003 2.63050 R31 2.04912 0.00000 -0.00001 0.00001 0.00000 2.04912 R32 2.59529 -0.00000 0.00000 -0.00001 -0.00001 2.59528 R33 2.77365 -0.00001 0.00000 -0.00001 -0.00001 2.77364 R34 2.62430 -0.00001 0.00002 -0.00003 -0.00001 2.62430 R35 2.04820 -0.00000 0.00001 -0.00001 -0.00000 2.04820 R36 2.62261 0.00001 0.00004 -0.00001 0.00003 2.62264 R37 2.04961 -0.00000 0.00001 -0.00001 0.00000 2.04962 R38 2.04235 0.00000 -0.00003 0.00003 0.00000 2.04235 R39 2.04317 -0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65244 -0.00001 0.00005 -0.00005 0.00000 2.65244 R41 2.65247 -0.00001 0.00005 -0.00005 -0.00000 2.65247 R42 2.04320 0.00000 -0.00002 0.00002 0.00000 2.04320 R43 2.61865 0.00001 0.00002 0.00000 0.00002 2.61866 R44 2.05090 0.00000 -0.00004 0.00003 -0.00001 2.05089 R45 2.61973 0.00001 -0.00002 0.00002 0.00000 2.61973 R46 2.04981 0.00000 -0.00002 0.00002 -0.00000 2.04981 R47 2.65200 -0.00001 0.00003 -0.00004 -0.00001 2.65199 R48 2.05079 -0.00000 -0.00001 0.00000 -0.00001 2.05078 R49 2.65021 -0.00000 0.00004 -0.00003 0.00000 2.65022 R50 2.05100 -0.00000 -0.00001 -0.00000 -0.00001 2.05099 R51 2.69958 0.00001 -0.00007 0.00006 -0.00001 2.69957 A1 1.56207 0.00000 -0.00004 0.00002 -0.00002 1.56205 A2 1.85973 0.00000 -0.00003 0.00005 0.00002 1.85975 A3 2.09169 -0.00001 0.00001 -0.00002 -0.00000 2.09169 A4 1.91265 0.00000 -0.00000 0.00001 0.00001 1.91266 A5 2.26701 0.00000 0.00007 0.00000 0.00007 2.26708 A6 1.95534 0.00000 -0.00005 0.00006 0.00002 1.95535 A7 1.79107 0.00001 -0.00006 0.00008 0.00003 1.79110 A8 1.79062 0.00001 -0.00015 0.00018 0.00003 1.79065 A9 1.87896 0.00000 0.00004 -0.00003 0.00001 1.87897 A10 1.90090 -0.00000 0.00009 -0.00010 -0.00001 1.90089 A11 1.93600 -0.00000 0.00003 -0.00005 -0.00002 1.93598 A12 1.92279 -0.00001 -0.00004 0.00004 -0.00001 1.92278 A13 1.90960 0.00000 -0.00011 0.00011 -0.00000 1.90960 A14 1.91533 0.00000 -0.00001 0.00003 0.00003 1.91536 A15 1.94103 0.00000 -0.00002 0.00001 -0.00001 1.94102 A16 1.94623 -0.00001 -0.00002 -0.00003 -0.00005 1.94619 A17 1.85782 0.00000 -0.00003 0.00003 -0.00000 1.85782 A18 1.92591 0.00000 0.00000 -0.00001 -0.00001 1.92590 A19 1.90681 0.00000 -0.00000 0.00003 0.00003 1.90684 A20 1.88357 0.00000 0.00007 -0.00003 0.00004 1.88361 A21 1.91741 0.00001 0.00001 -0.00001 -0.00001 1.91741 A22 1.90179 -0.00000 -0.00002 -0.00001 -0.00003 1.90176 A23 1.88248 0.00000 0.00002 0.00002 0.00005 1.88252 A24 1.89989 -0.00000 0.00002 -0.00003 -0.00001 1.89988 A25 1.95495 -0.00000 0.00006 -0.00002 0.00004 1.95499 A26 1.90667 -0.00000 -0.00009 0.00005 -0.00004 1.90663 A27 2.14224 0.00002 0.00004 0.00006 0.00010 2.14233 A28 2.10626 -0.00001 -0.00000 -0.00006 -0.00006 2.10619 A29 2.03464 -0.00001 -0.00004 0.00000 -0.00004 2.03460 A30 1.92331 0.00000 0.00013 -0.00010 0.00003 1.92334 A31 1.92850 0.00000 -0.00005 0.00005 -0.00000 1.92850 A32 1.92269 0.00000 -0.00008 0.00007 -0.00001 1.92268 A33 1.89848 -0.00000 -0.00001 -0.00000 -0.00001 1.89847 A34 1.89645 -0.00000 0.00001 -0.00002 -0.00000 1.89645 A35 1.89373 -0.00000 -0.00001 0.00000 -0.00001 1.89372 A36 1.98370 -0.00000 0.00003 -0.00004 -0.00001 1.98368 A37 2.12114 -0.00001 -0.00011 0.00005 -0.00006 2.12108 A38 2.17830 0.00001 0.00008 -0.00001 0.00007 2.17838 A39 2.08190 0.00000 -0.00001 0.00002 0.00001 2.08191 A40 2.04595 -0.00001 -0.00003 -0.00001 -0.00004 2.04591 A41 2.15531 0.00000 0.00004 -0.00001 0.00003 2.15534 A42 2.13214 0.00000 0.00002 -0.00000 0.00001 2.13215 A43 2.05810 0.00000 0.00004 -0.00005 -0.00001 2.05809 A44 2.09293 -0.00000 -0.00006 0.00005 -0.00001 2.09293 A45 2.00220 -0.00000 -0.00000 -0.00002 -0.00002 2.00217 A46 2.07483 -0.00000 0.00002 -0.00003 -0.00001 2.07482 A47 2.20608 0.00001 -0.00002 0.00005 0.00003 2.20611 A48 2.04856 -0.00000 -0.00000 0.00001 0.00001 2.04857 A49 2.11129 -0.00000 0.00002 -0.00001 0.00001 2.11130 A50 2.12333 0.00000 -0.00001 -0.00000 -0.00002 2.12331 A51 2.06627 0.00000 0.00000 0.00002 0.00002 2.06628 A52 2.12226 -0.00000 0.00000 0.00001 0.00001 2.12227 A53 2.09466 -0.00000 -0.00000 -0.00002 -0.00002 2.09463 A54 1.92669 -0.00001 0.00009 -0.00011 -0.00002 1.92666 A55 2.14141 -0.00000 -0.00011 0.00006 -0.00005 2.14136 A56 2.21505 0.00001 0.00003 0.00005 0.00008 2.21512 A57 1.92146 0.00000 0.00006 -0.00002 0.00004 1.92150 A58 2.10898 -0.00000 -0.00008 0.00003 -0.00005 2.10893 A59 2.25268 0.00000 0.00003 -0.00002 0.00001 2.25269 A60 2.06869 0.00000 0.00002 0.00001 0.00003 2.06872 A61 2.08504 -0.00000 -0.00001 0.00001 0.00000 2.08505 A62 2.12945 -0.00000 -0.00002 -0.00002 -0.00003 2.12942 A63 2.12447 0.00001 -0.00002 0.00004 0.00002 2.12449 A64 2.08284 -0.00000 0.00001 -0.00001 -0.00000 2.08283 A65 2.07588 -0.00001 0.00001 -0.00002 -0.00002 2.07586 A66 2.00354 -0.00001 0.00013 -0.00017 -0.00004 2.00350 A67 2.12242 0.00001 -0.00008 0.00010 0.00002 2.12244 A68 2.15720 0.00001 -0.00005 0.00007 0.00002 2.15722 A69 2.10804 0.00000 -0.00000 0.00001 0.00001 2.10805 A70 2.09966 -0.00000 0.00004 -0.00002 0.00002 2.09967 A71 2.07542 -0.00000 -0.00004 0.00002 -0.00002 2.07539 A72 2.10854 0.00000 0.00002 -0.00001 0.00002 2.10855 A73 2.07377 -0.00000 0.00001 -0.00004 -0.00003 2.07374 A74 2.10087 -0.00000 -0.00003 0.00004 0.00001 2.10088 A75 2.08931 0.00000 -0.00005 0.00005 -0.00000 2.08931 A76 2.10128 -0.00000 -0.00001 0.00001 0.00001 2.10129 A77 2.09258 -0.00000 0.00006 -0.00006 -0.00000 2.09257 A78 2.08873 0.00000 -0.00006 0.00005 -0.00001 2.08872 A79 2.10231 0.00000 0.00001 0.00001 0.00002 2.10233 A80 2.09214 -0.00000 0.00005 -0.00006 -0.00001 2.09213 A81 2.09585 -0.00001 0.00008 -0.00008 0.00000 2.09585 A82 2.09322 0.00000 -0.00006 0.00004 -0.00002 2.09321 A83 2.09411 0.00000 -0.00003 0.00004 0.00001 2.09412 A84 3.14173 -0.00001 0.00024 -0.00025 -0.00001 3.14172 A85 3.14111 0.00001 -0.00007 0.00055 0.00048 3.14159 D1 0.00520 -0.00000 0.00001 -0.00011 -0.00010 0.00510 D2 -3.12645 -0.00000 -0.00004 0.00006 0.00002 -3.12643 D3 -0.00444 0.00000 -0.00005 0.00015 0.00010 -0.00435 D4 3.12588 0.00000 0.00011 0.00005 0.00016 3.12604 D5 -2.85363 0.00001 0.00003 0.00018 0.00022 -2.85342 D6 -0.76899 0.00000 0.00006 0.00015 0.00021 -0.76878 D7 1.34078 0.00000 0.00012 0.00010 0.00022 1.34100 D8 3.00601 -0.00000 0.00044 -0.00014 0.00029 3.00630 D9 0.01327 -0.00001 -0.00005 -0.00015 -0.00020 0.01306 D10 -1.01130 -0.00000 -0.00017 0.00006 -0.00011 -1.01140 D11 1.06868 -0.00000 -0.00015 0.00001 -0.00014 1.06854 D12 3.13656 -0.00001 -0.00026 0.00008 -0.00018 3.13638 D13 1.94717 0.00000 0.00043 0.00007 0.00050 1.94767 D14 -2.25604 0.00000 0.00045 0.00002 0.00047 -2.25557 D15 -0.18815 -0.00000 0.00034 0.00008 0.00042 -0.18773 D16 -0.02052 0.00001 0.00008 0.00013 0.00020 -0.02032 D17 3.12994 -0.00000 -0.00004 -0.00002 -0.00006 3.12988 D18 -2.99367 0.00000 -0.00047 0.00012 -0.00035 -2.99402 D19 0.15679 -0.00000 -0.00059 -0.00002 -0.00061 0.15619 D20 -0.00437 0.00000 0.00004 0.00003 0.00007 -0.00430 D21 3.12690 -0.00000 0.00009 -0.00014 -0.00005 3.12685 D22 0.00083 0.00000 -0.00008 0.00009 0.00000 0.00084 D23 -3.12762 -0.00000 -0.00006 -0.00002 -0.00008 -3.12770 D24 -0.00209 0.00000 0.00002 0.00013 0.00014 -0.00195 D25 3.13247 0.00000 0.00006 0.00002 0.00007 3.13254 D26 0.01776 -0.00000 -0.00006 -0.00004 -0.00010 0.01766 D27 -3.13317 0.00000 0.00006 0.00011 0.00017 -3.13300 D28 -0.00968 -0.00000 0.00003 -0.00006 -0.00003 -0.00970 D29 3.13911 0.00000 -0.00001 0.00006 0.00004 3.13915 D30 -0.93668 0.00000 0.00015 0.00002 0.00017 -0.93651 D31 1.22112 -0.00000 0.00013 -0.00001 0.00012 1.22124 D32 -3.01195 -0.00000 0.00018 -0.00004 0.00014 -3.01181 D33 -3.00732 0.00000 0.00004 0.00014 0.00018 -3.00715 D34 -0.84953 0.00000 0.00002 0.00011 0.00013 -0.84940 D35 1.20059 0.00000 0.00007 0.00008 0.00015 1.20074 D36 1.16879 -0.00000 0.00014 0.00001 0.00015 1.16894 D37 -2.95660 -0.00000 0.00012 -0.00002 0.00010 -2.95650 D38 -0.90648 -0.00000 0.00018 -0.00006 0.00012 -0.90636 D39 1.23646 -0.00000 0.00001 -0.00003 -0.00002 1.23644 D40 -0.84468 -0.00000 0.00002 0.00000 0.00002 -0.84466 D41 -2.95499 0.00000 0.00008 -0.00002 0.00006 -2.95493 D42 -2.98957 -0.00000 0.00009 -0.00011 -0.00001 -2.98959 D43 1.21247 -0.00000 0.00010 -0.00007 0.00003 1.21250 D44 -0.89784 -0.00000 0.00016 -0.00010 0.00007 -0.89777 D45 -0.88594 0.00000 -0.00007 0.00007 -0.00000 -0.88594 D46 -2.96708 0.00000 -0.00007 0.00011 0.00004 -2.96704 D47 1.20580 0.00000 -0.00000 0.00008 0.00008 1.20587 D48 -3.05719 0.00000 0.00002 0.00012 0.00014 -3.05705 D49 0.07305 0.00000 0.00003 0.00010 0.00014 0.07319 D50 1.15564 0.00000 0.00002 0.00011 0.00014 1.15578 D51 -1.99730 -0.00000 0.00004 0.00010 0.00014 -1.99717 D52 -0.95596 0.00000 0.00015 -0.00002 0.00013 -0.95583 D53 2.17428 0.00000 0.00016 -0.00003 0.00013 2.17440 D54 1.11576 -0.00000 0.00014 -0.00010 0.00004 1.11580 D55 -0.98282 -0.00000 0.00010 -0.00006 0.00004 -0.98279 D56 -3.07509 -0.00000 0.00019 -0.00014 0.00005 -3.07503 D57 -1.05358 0.00000 0.00018 -0.00006 0.00012 -1.05347 D58 3.13102 0.00000 0.00013 -0.00002 0.00011 3.13113 D59 1.03876 0.00000 0.00022 -0.00010 0.00012 1.03888 D60 -3.12176 -0.00000 0.00009 -0.00003 0.00006 -3.12171 D61 1.06284 0.00000 0.00004 0.00000 0.00005 1.06289 D62 -1.02942 -0.00000 0.00014 -0.00007 0.00006 -1.02936 D63 1.87817 0.00000 -0.00012 0.00014 0.00003 1.87820 D64 -1.25233 0.00000 -0.00017 0.00033 0.00016 -1.25217 D65 -2.23867 0.00000 -0.00015 0.00013 -0.00002 -2.23869 D66 0.91402 0.00000 -0.00021 0.00032 0.00011 0.91413 D67 -0.15633 0.00000 -0.00011 0.00014 0.00003 -0.15630 D68 2.99635 0.00000 -0.00017 0.00033 0.00017 2.99652 D69 -0.00741 0.00000 -0.00000 0.00004 0.00004 -0.00737 D70 3.12617 0.00000 0.00001 0.00002 0.00003 3.12620 D71 -3.13809 0.00000 -0.00001 0.00006 0.00005 -3.13804 D72 -0.00451 0.00000 -0.00000 0.00004 0.00003 -0.00448 D73 -3.12836 -0.00000 0.00004 -0.00008 -0.00004 -3.12840 D74 0.01982 -0.00000 0.00002 -0.00005 -0.00003 0.01978 D75 0.00255 -0.00000 0.00005 -0.00009 -0.00004 0.00251 D76 -3.13245 -0.00000 0.00003 -0.00007 -0.00003 -3.13249 D77 3.13666 -0.00000 -0.00002 0.00001 -0.00002 3.13665 D78 -0.00258 -0.00000 -0.00001 0.00000 -0.00001 -0.00259 D79 0.00293 0.00000 -0.00003 0.00003 -0.00000 0.00292 D80 -3.13631 0.00000 -0.00002 0.00002 0.00000 -3.13631 D81 0.00080 0.00000 -0.00007 0.00009 0.00002 0.00082 D82 -3.14087 0.00000 0.00002 0.00000 0.00002 -3.14085 D83 3.13568 0.00000 -0.00005 0.00006 0.00001 3.13569 D84 -0.00599 -0.00000 0.00004 -0.00003 0.00001 -0.00597 D85 0.00308 -0.00000 0.00009 -0.00017 -0.00008 0.00300 D86 -3.12605 -0.00000 -0.00009 -0.00005 -0.00014 -3.12619 D87 3.13038 -0.00000 0.00007 -0.00005 0.00002 3.13040 D88 0.00125 0.00000 -0.00011 0.00007 -0.00005 0.00121 D89 -2.96452 -0.00000 -0.00065 -0.00023 -0.00088 -2.96540 D90 0.17906 -0.00000 -0.00079 -0.00009 -0.00089 0.17818 D91 0.19190 -0.00001 -0.00062 -0.00036 -0.00098 0.19092 D92 -2.94770 -0.00001 -0.00077 -0.00021 -0.00098 -2.94869 D93 -3.14083 0.00000 -0.00005 0.00006 0.00001 -3.14082 D94 0.00075 -0.00000 0.00001 -0.00004 -0.00002 0.00073 D95 -0.00161 0.00000 -0.00006 0.00006 0.00000 -0.00161 D96 3.13997 -0.00000 0.00001 -0.00003 -0.00003 3.13994 D97 3.13905 -0.00000 0.00010 -0.00011 -0.00002 3.13903 D98 -0.00253 0.00000 0.00003 -0.00002 0.00001 -0.00252 D99 -0.00247 -0.00000 0.00001 -0.00003 -0.00002 -0.00249 D100 3.13913 0.00000 -0.00005 0.00006 0.00001 3.13914 D101 -3.13158 -0.00000 -0.00014 0.00008 -0.00006 -3.13164 D102 0.02281 -0.00000 -0.00018 0.00007 -0.00012 0.02269 D103 0.00803 -0.00000 0.00001 -0.00006 -0.00005 0.00798 D104 -3.12077 -0.00000 -0.00004 -0.00008 -0.00011 -3.12088 D105 3.13334 0.00000 0.00013 -0.00008 0.00005 3.13338 D106 -0.00464 0.00000 0.00014 -0.00009 0.00005 -0.00459 D107 -0.00632 0.00000 -0.00001 0.00006 0.00004 -0.00628 D108 3.13889 0.00000 -0.00001 0.00005 0.00004 3.13893 D109 -0.00435 0.00000 -0.00000 0.00003 0.00003 -0.00432 D110 -3.13958 -0.00000 0.00000 -0.00001 -0.00000 -3.13958 D111 3.12462 0.00000 0.00004 0.00005 0.00009 3.12471 D112 -0.01061 0.00000 0.00005 0.00001 0.00006 -0.01055 D113 0.00097 -0.00000 0.00002 -0.00003 -0.00001 0.00096 D114 -3.13833 -0.00000 -0.00002 -0.00000 -0.00002 -3.13835 D115 3.13889 -0.00000 0.00001 -0.00002 -0.00001 3.13888 D116 -0.00041 -0.00000 -0.00002 0.00000 -0.00002 -0.00043 D117 -0.00113 0.00000 0.00001 -0.00000 0.00000 -0.00112 D118 -3.13989 -0.00000 0.00002 -0.00005 -0.00003 -3.13992 D119 3.13413 0.00000 -0.00000 0.00004 0.00004 3.13417 D120 -0.00463 -0.00000 0.00001 -0.00001 0.00000 -0.00463 D121 0.00281 -0.00000 -0.00001 -0.00000 -0.00001 0.00279 D122 3.14157 0.00000 -0.00003 0.00005 0.00002 3.14159 D123 -3.14106 -0.00000 0.00002 -0.00002 -0.00000 -3.14106 D124 -0.00229 0.00000 0.00001 0.00002 0.00003 -0.00227 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003563 0.000006 NO RMS Displacement 0.000566 0.000004 NO Predicted change in Energy=-3.226448D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761671 -1.630875 2.627562 2 9 0 -3.562743 -1.018159 1.751459 3 9 0 -6.953478 -0.907042 -1.481052 4 8 0 -0.769972 0.275921 -1.203391 5 7 0 -2.139546 1.986261 0.763939 6 7 0 1.556577 -1.068395 0.257622 7 7 0 -1.856447 2.696629 -0.349598 8 7 0 -3.727397 3.486019 0.631692 9 7 0 8.614316 0.926209 -1.746119 10 6 0 -1.497893 -0.215925 -0.101645 11 6 0 -0.872877 -1.582202 0.305222 12 6 0 -1.382230 0.794073 1.068144 13 6 0 -2.971759 -0.418737 -0.466308 14 6 0 -0.801798 -2.535824 -0.888752 15 6 0 0.489452 -1.405287 0.914456 16 6 0 -3.934368 -0.803608 0.467711 17 6 0 -3.417735 -0.208474 -1.772220 18 6 0 2.656054 -0.963608 1.078011 19 6 0 -5.274455 -0.974355 0.158711 20 6 0 -4.752235 -0.368631 -2.134333 21 6 0 -3.261559 2.458962 1.325512 22 6 0 2.411823 -1.231855 2.402596 23 6 0 -5.660273 -0.749177 -1.156195 24 6 0 3.943320 -0.572057 0.491576 25 6 0 -2.837468 3.584432 -0.383499 26 6 0 5.140072 -0.647159 1.221142 27 6 0 3.983018 -0.107556 -0.832368 28 6 0 6.343103 -0.261272 0.651870 29 6 0 5.180656 0.279478 -1.413483 30 6 0 6.368329 0.205600 -0.671325 31 6 0 7.606174 0.602725 -1.263598 32 1 0 -1.530795 -2.008745 1.069250 33 1 0 -0.331807 1.064409 1.198626 34 1 0 -1.765694 0.383815 2.000940 35 1 0 -0.133322 -2.134695 -1.651969 36 1 0 -1.793487 -2.674585 -1.327335 37 1 0 -0.423856 -3.510783 -0.570244 38 1 0 -0.985871 1.225471 -1.278070 39 1 0 -2.686296 0.082907 -2.517809 40 1 0 -5.988724 -1.269948 0.918444 41 1 0 -5.088639 -0.203456 -3.152139 42 1 0 -3.687307 2.036190 2.224432 43 1 0 3.095022 -1.206645 3.240209 44 1 0 -2.902273 4.327698 -1.166045 45 1 0 5.137763 -1.021151 2.239948 46 1 0 3.057364 -0.052683 -1.395182 47 1 0 7.264953 -0.323705 1.221092 48 1 0 5.204235 0.640613 -2.436707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454608 0.000000 3 F 8.770871 4.685996 0.000000 4 O 4.545108 4.266773 6.301765 0.000000 5 N 4.997382 3.468029 6.048564 2.944722 0.000000 6 N 2.562201 5.333058 8.687351 3.058525 4.821681 7 N 5.869013 4.596252 6.344002 2.787331 1.350826 8 N 7.093507 4.644202 5.845535 4.734831 2.188158 9 N 9.345149 12.817737 15.677605 9.422435 11.093676 10 C 3.815270 2.888110 5.669552 1.409123 2.451649 11 C 2.840313 3.105660 6.373408 2.395647 3.814289 12 C 3.592835 2.916461 6.358538 2.408986 1.444778 13 C 4.997981 2.372142 4.137902 2.423573 2.826677 14 C 3.953205 4.110576 6.391159 2.829474 4.997021 15 C 1.749207 4.155806 7.834789 2.982933 4.293820 16 C 5.234702 1.353567 3.594914 3.737830 3.330542 17 C 6.232875 3.618415 3.615835 2.751154 3.589252 18 C 2.536738 6.255393 9.944603 4.298708 5.638986 19 C 6.554468 2.338530 2.347866 4.869176 4.354217 20 C 7.394056 4.115356 2.358418 4.140110 4.557591 21 C 5.882897 3.516037 5.730362 4.167616 1.340792 22 C 1.712550 6.013741 10.143820 5.039876 5.810028 23 C 7.505702 3.595335 1.342696 4.996809 4.854385 24 C 3.975730 7.624126 11.078976 5.080070 6.604577 25 C 7.015677 5.125223 6.190274 3.986603 2.087548 26 C 4.702777 8.726848 12.394489 6.454384 7.754791 27 C 4.966759 8.027694 10.984849 4.782847 6.664688 28 C 6.077134 9.995387 13.482042 7.370645 8.776064 29 C 6.285454 9.388703 12.192195 5.954337 7.825577 30 C 6.759432 10.295323 13.392692 7.158449 8.809920 31 C 8.183967 11.681718 14.639336 8.382735 10.050082 32 H 2.797592 2.361246 6.092888 3.311110 4.052637 33 H 3.240695 3.883512 7.410387 2.565812 2.075256 34 H 3.292294 2.292849 6.379944 3.357208 2.058585 35 H 4.401049 4.958922 6.931875 2.533302 5.181104 36 H 4.822797 3.918288 5.456496 3.125449 5.120222 37 H 3.894289 4.632072 7.088372 3.854841 5.911103 38 H 5.144568 4.566420 6.340438 0.976644 2.465679 39 H 6.426536 4.495236 4.501523 2.331790 3.832957 40 H 6.972746 2.577343 2.611520 5.841855 5.044100 41 H 8.346771 5.199747 2.600998 4.762174 5.369141 42 H 5.779557 3.093262 5.749878 4.833152 2.128637 43 H 2.449456 6.824788 11.106414 6.073036 6.612659 44 H 7.957420 6.125866 6.626764 4.578755 3.128724 45 H 4.435335 8.714209 12.651363 6.959908 8.011390 46 H 4.893195 7.393193 10.047600 3.846202 5.985564 47 H 6.780821 10.862898 14.484670 8.414137 9.694821 48 H 7.109350 9.856580 12.293027 6.111074 8.123179 6 7 8 9 10 6 N 0.000000 7 N 5.117895 0.000000 8 N 6.985915 2.255332 0.000000 9 N 7.602967 10.710814 12.826710 0.000000 10 C 3.191483 2.944998 4.383248 10.308518 0.000000 11 C 2.483648 4.438985 5.825954 10.025315 1.556566 12 C 3.572439 2.419627 3.596787 10.385974 1.549801 13 C 4.631626 3.311049 4.125980 11.733880 1.531794 14 C 3.004905 5.364842 6.865383 10.068960 2.546766 15 C 1.297568 4.891501 6.464259 8.861599 2.529147 16 C 5.501339 4.151796 4.297747 12.859346 2.570204 17 C 5.440910 3.591809 4.418593 12.085463 2.544930 18 C 1.375816 5.983149 7.794026 6.859155 4.382453 19 C 6.832395 5.041555 4.744685 14.147030 3.860753 20 C 6.783231 4.578939 4.853814 13.434731 3.840036 21 C 6.066059 2.199277 1.324099 12.362065 3.507466 22 C 2.314969 6.420723 7.942572 7.767883 4.752811 23 C 7.360958 5.195505 4.986927 14.384673 4.326874 24 C 2.449006 6.710379 8.679143 5.391686 5.485029 25 C 6.431755 1.323536 1.353614 11.834958 4.039384 26 C 3.734602 7.911980 9.801155 4.832235 6.782206 27 C 2.828234 6.495835 8.631788 4.832446 5.530469 28 C 4.870083 8.774095 10.745119 3.509825 7.877250 29 C 4.212280 7.516335 9.685973 3.509833 6.824175 30 C 5.063494 8.599749 10.694985 2.592087 7.898081 31 C 6.457893 9.734528 11.847166 1.163537 9.214356 32 H 3.327892 4.925416 5.933713 10.929937 2.141560 33 H 3.000056 2.717658 4.208996 9.419328 2.165576 34 H 4.023128 3.298845 3.917498 11.048948 2.202787 35 H 2.763927 5.292166 7.051590 9.268180 2.819085 36 H 4.039166 5.459841 6.747654 11.021047 2.763095 37 H 3.251574 6.374399 7.830279 10.136968 3.497031 38 H 3.752894 1.945320 4.034011 9.616247 1.929706 39 H 5.199085 3.495901 4.752307 11.358279 2.709142 40 H 7.576865 5.866632 5.273998 15.005725 4.724310 41 H 7.518875 5.168345 5.457342 13.821144 4.711595 42 H 6.403523 3.227051 2.154166 12.974100 3.908477 43 H 3.358832 7.255295 8.681639 7.737903 5.765794 44 H 7.143248 2.102552 2.149677 12.022413 4.873371 45 H 4.093500 8.333463 10.074331 5.636254 7.082611 46 H 2.452711 5.726910 7.916036 5.653415 4.738170 47 H 5.836814 9.735986 11.648741 3.491047 8.862772 48 H 4.846187 7.644375 9.863340 3.491006 7.148755 11 12 13 14 15 11 C 0.000000 12 C 2.547189 0.000000 13 C 2.520757 2.520329 0.000000 14 C 1.529713 3.905709 3.060923 0.000000 15 C 1.502799 2.892057 3.854838 2.489378 0.000000 16 C 3.163122 3.070263 1.395398 3.827997 4.486846 17 C 3.560786 3.635389 1.395890 3.611122 4.890470 18 C 3.665135 4.404234 5.861237 4.277472 2.217204 19 C 4.445765 4.370792 2.449850 4.851806 5.829192 20 C 4.740633 4.792147 2.440268 4.674842 6.151833 21 C 4.803936 2.523880 3.402316 5.991767 5.401062 22 C 3.912924 4.503330 6.154245 4.781283 2.437242 23 C 5.074331 5.062703 2.795217 5.183475 6.522055 24 C 4.924518 5.528130 6.982792 5.317691 3.578031 25 C 5.570284 3.465702 4.006276 6.469681 6.135990 26 C 6.153761 6.681391 8.288636 6.582138 4.721979 27 C 5.200808 5.762878 6.971353 5.366016 4.115884 28 C 7.344071 7.808188 9.383058 7.654849 5.970172 29 C 6.562397 7.035251 8.236900 6.632574 5.501375 30 C 7.522297 7.965125 9.363177 7.679415 6.298480 31 C 8.895471 9.287897 10.657004 8.982483 7.708681 32 H 1.094776 2.806753 2.638645 2.154767 2.114124 33 H 2.845255 1.092472 3.455587 4.188045 2.618132 34 H 2.745506 1.088791 2.861118 4.219444 3.076852 35 H 2.163975 4.187657 3.522362 1.090993 2.739785 36 H 2.169347 4.235450 2.686734 1.093186 3.442173 37 H 2.165060 4.704740 4.007913 1.093084 2.733419 38 H 3.225307 2.418249 2.702985 3.785867 3.728892 39 H 3.745742 3.881418 2.131147 3.614265 4.907193 40 H 5.161922 5.049989 3.426978 5.636719 6.479591 41 H 5.623783 5.704676 3.426545 5.379579 7.006903 42 H 4.969622 2.862383 3.711974 6.238701 5.568224 43 H 4.949688 5.363443 7.152965 5.830973 3.498225 44 H 6.419501 4.448442 4.798240 7.183093 6.978495 45 H 6.339222 6.868659 8.570361 6.881961 4.848844 46 H 4.547262 5.147326 6.111230 4.616881 3.709195 47 H 8.285343 8.720470 10.375290 8.626552 6.868133 48 H 7.027828 7.462510 8.476531 6.968383 6.135567 16 17 18 19 20 16 C 0.000000 17 C 2.374529 0.000000 18 C 6.620554 6.751663 0.000000 19 C 1.385809 2.786122 7.983621 0.000000 20 C 2.762019 1.392001 8.096660 2.428511 0.000000 21 C 3.439892 4.090910 6.840569 4.147389 4.710406 22 C 6.648407 7.242937 1.373365 8.011254 8.523650 23 C 2.370397 2.387640 8.613882 1.388718 1.387842 24 C 7.881127 7.709870 1.467745 9.232552 9.085673 25 C 4.602460 4.080611 7.280074 5.197637 4.728473 26 C 9.107009 9.076823 2.508181 10.473690 10.449619 27 C 8.053552 7.460874 2.478550 9.350635 8.835605 28 C 10.293418 10.057482 3.777460 11.649864 11.440322 29 C 9.369933 8.619694 3.758514 10.646748 9.980080 30 C 10.414485 9.856494 4.267109 11.731823 11.231077 31 C 11.754120 11.065410 5.695632 13.054529 12.427066 32 H 2.755244 3.856873 4.315332 3.989240 4.830176 33 H 4.123369 4.468681 3.613131 5.446811 5.718602 34 H 2.909280 4.161344 4.713725 4.189252 5.156170 35 H 4.551132 3.809483 4.074905 5.572809 4.968503 36 H 3.362457 2.986270 5.339621 4.149246 3.837038 37 H 4.553004 4.616633 4.323273 5.522060 5.572644 38 H 3.982280 2.866068 4.858684 5.029466 4.178498 39 H 3.355134 1.084346 6.524249 3.870416 2.149195 40 H 2.154301 3.869934 8.651676 1.083860 3.414781 41 H 3.846536 2.167054 8.857329 3.404488 1.084610 42 H 3.348366 4.591776 7.109944 3.981158 5.090782 43 H 7.567133 8.278695 2.219653 8.921756 9.548162 44 H 5.483127 4.605432 7.995543 5.957684 5.139596 45 H 9.246173 9.484434 2.740855 10.618287 10.833844 46 H 7.274516 6.487937 2.665993 8.525448 7.850860 47 H 11.234887 11.094729 4.655309 12.601141 12.476927 48 H 9.697190 8.689123 4.628175 10.915460 10.012058 21 22 23 24 25 21 C 0.000000 22 C 6.853430 0.000000 23 C 4.712203 8.834970 0.000000 24 C 7.860841 2.536300 9.745539 0.000000 25 C 2.089798 7.649444 5.229288 8.001328 0.000000 26 C 8.958030 3.030025 11.059367 1.403610 9.171826 27 C 7.982942 3.767983 9.670036 1.403626 7.768609 28 C 10.005149 4.411580 12.148588 2.425126 10.007213 29 C 9.139106 4.951064 10.892662 2.425977 8.733494 30 C 10.089586 5.212410 12.076174 2.799600 9.810508 31 C 11.325049 6.617247 13.335584 4.228149 10.896551 32 H 4.798085 4.233864 4.857129 5.688912 5.924652 33 H 3.247203 3.774900 6.101380 4.631917 3.889984 34 H 2.645761 4.497039 5.139934 5.982033 4.132578 35 H 6.304994 4.871589 5.719497 4.863706 6.452119 36 H 5.962058 5.803317 4.323021 6.374953 6.415295 37 H 6.876358 4.698124 5.948939 5.369898 7.496831 38 H 3.671362 5.579433 5.075838 5.537118 3.129436 39 H 4.554962 7.206234 3.375040 7.310075 4.103511 40 H 4.637661 8.530729 2.164072 9.965680 5.932156 41 H 5.520512 9.389868 2.146711 9.746221 5.203963 42 H 1.080765 6.921795 4.804113 8.248164 3.149696 43 H 7.583459 1.081199 9.807795 2.945725 8.442755 44 H 3.135142 8.478410 5.777658 8.580061 1.081213 45 H 9.137614 2.738906 11.322780 2.164528 9.575917 46 H 7.323887 4.028683 8.748681 2.148144 7.000083 47 H 10.888600 5.076767 13.148916 3.409856 10.950213 48 H 9.440888 5.892586 11.027637 3.411058 8.806290 26 27 28 29 30 26 C 0.000000 27 C 2.418026 0.000000 28 C 1.385736 2.792238 0.000000 29 C 2.793126 1.386300 2.430921 0.000000 30 C 2.411897 2.411164 1.403371 1.402435 0.000000 31 C 3.717231 3.717219 2.451705 2.451549 1.428550 32 H 6.810100 6.134558 8.076270 7.512889 8.386244 33 H 5.733362 4.910820 6.827210 6.150324 7.009001 34 H 7.025710 6.427812 8.245527 7.740863 8.563592 35 H 6.186777 4.661040 7.124708 5.841530 6.979263 36 H 7.660251 6.340555 8.714668 7.574470 8.679923 37 H 6.508970 5.574154 7.605565 6.818187 7.743093 38 H 6.876044 5.163861 7.723272 6.240136 7.449331 39 H 8.704298 6.881623 9.575770 7.946516 9.241797 40 H 11.150319 10.190787 12.375882 11.514932 12.545971 41 H 11.133239 9.364053 12.048177 10.426629 11.729616 42 H 9.280603 8.530742 10.409631 9.744806 10.623196 43 H 2.927779 4.310733 4.259491 5.311806 5.292360 44 H 9.753316 8.196953 10.480478 9.043398 10.157780 45 H 1.085283 3.406937 2.133600 3.878277 3.390386 46 H 3.396502 1.084714 3.876856 2.149194 3.398996 47 H 2.149358 3.877437 1.085228 3.413080 2.159940 48 H 3.878445 2.150589 3.413169 1.085339 2.158918 31 32 33 34 35 31 C 0.000000 32 H 9.784997 0.000000 33 H 8.323896 3.301301 0.000000 34 H 9.926583 2.578288 1.778468 0.000000 35 H 8.218521 3.061671 4.289471 4.727714 0.000000 36 H 9.954821 2.501193 4.743107 4.520176 1.775674 37 H 9.048926 2.483822 4.906094 4.855863 1.774304 38 H 8.614595 4.033238 2.566665 3.473963 3.486740 39 H 10.381628 4.310126 4.507644 4.621379 3.490719 40 H 13.895664 4.521249 6.126046 4.662694 6.452949 41 H 12.859813 5.808395 6.569939 6.159633 5.525882 42 H 11.906464 4.727207 3.640881 2.544187 6.712196 43 H 6.626356 5.172486 4.590087 5.262310 5.934382 44 H 11.149547 6.857697 4.779960 5.184190 7.047393 45 H 4.583106 6.842189 5.945596 7.049027 6.646152 46 H 4.597668 5.563345 4.411600 5.914902 3.818532 47 H 2.673648 8.956986 7.722572 9.091828 8.140555 48 H 2.673374 8.041857 6.636491 8.266715 6.066932 36 37 38 39 40 36 H 0.000000 37 H 1.774346 0.000000 38 H 3.983103 4.821719 0.000000 39 H 3.133385 4.671858 2.394546 0.000000 40 H 4.961506 6.181043 6.006691 4.954198 0.000000 41 H 4.504932 6.274137 4.731456 2.501126 4.303162 42 H 6.196208 7.016355 4.496948 5.225531 4.234698 43 H 6.849440 5.675483 6.556197 8.260832 9.375982 44 H 7.091360 8.242531 3.648145 4.460063 6.723461 45 H 7.968788 6.710220 7.410982 9.223400 11.207453 46 H 5.514502 4.975727 4.242068 5.853914 9.416279 47 H 9.699302 8.513761 8.759101 10.638237 13.290859 48 H 7.822363 7.238313 6.324707 7.910632 11.840170 41 42 43 44 45 41 H 0.000000 42 H 5.990597 0.000000 43 H 10.432680 7.586024 0.000000 44 H 5.408893 4.166848 9.274242 0.000000 45 H 11.589760 9.339670 2.282044 10.239782 0.000000 46 H 8.334687 7.934455 4.777017 7.399832 4.298855 47 H 13.105375 11.248458 4.716433 11.432692 2.459559 48 H 10.352177 10.135748 6.331550 8.995813 4.963565 46 47 48 46 H 0.000000 47 H 4.962071 0.000000 48 H 2.484853 4.307663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866135 0.0627972 0.0601856 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1729301552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1186697713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000036 -0.000008 0.000016 Rot= 1.000000 -0.000022 -0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2214. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 814 243. Error on total polarization charges = 0.01039 SCF Done: E(RAPFD) = -1794.26257397 A.U. after 6 cycles NFock= 6 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 0.000005131 -0.000007045 -0.000007045 2 9 0.000006352 0.000001351 -0.000002767 3 9 -0.000014038 -0.000000475 -0.000001579 4 8 0.000003021 0.000002835 -0.000009205 5 7 -0.000013163 0.000016243 0.000019272 6 7 -0.000003737 0.000001108 0.000005556 7 7 -0.000002078 -0.000003371 -0.000000405 8 7 0.000000830 0.000000879 -0.000001690 9 7 -0.000012076 0.000007993 0.000009140 10 6 -0.000010752 -0.000008830 0.000008565 11 6 0.000003991 0.000009218 -0.000005770 12 6 0.000000875 -0.000008919 -0.000006580 13 6 -0.000001574 -0.000000092 -0.000000922 14 6 -0.000001062 0.000001383 0.000006065 15 6 0.000004194 0.000002717 -0.000002575 16 6 0.000014068 0.000000460 0.000005347 17 6 0.000005364 0.000000321 0.000006444 18 6 0.000009413 0.000004108 0.000000195 19 6 -0.000018533 -0.000000085 -0.000013933 20 6 -0.000008443 -0.000001192 -0.000000297 21 6 0.000012568 -0.000013218 -0.000004480 22 6 -0.000003344 -0.000003570 -0.000001951 23 6 0.000020918 0.000001766 0.000016391 24 6 -0.000004030 -0.000004315 -0.000008418 25 6 0.000005154 0.000001367 0.000006416 26 6 -0.000002511 0.000003951 -0.000011492 27 6 0.000000137 -0.000007748 0.000013879 28 6 -0.000008619 0.000002099 -0.000012226 29 6 0.000006269 0.000002417 0.000001571 30 6 -0.000003876 0.000006583 0.000009674 31 6 0.000019184 -0.000012578 -0.000027928 32 1 -0.000004869 0.000000712 0.000006187 33 1 0.000002890 -0.000001766 -0.000000980 34 1 -0.000002525 -0.000001473 0.000002596 35 1 -0.000002112 0.000001803 0.000001061 36 1 -0.000003387 -0.000000825 -0.000004489 37 1 0.000000979 -0.000003044 -0.000004582 38 1 0.000001296 0.000004289 0.000000874 39 1 -0.000001929 0.000002339 0.000001484 40 1 0.000004212 -0.000000138 0.000003261 41 1 0.000000263 0.000002112 0.000004167 42 1 -0.000001449 -0.000001271 0.000005071 43 1 0.000001181 -0.000001788 -0.000002193 44 1 -0.000002917 0.000002159 0.000004930 45 1 0.000001429 -0.000001708 0.000001571 46 1 -0.000003080 0.000001589 -0.000004247 47 1 0.000000713 -0.000000110 -0.000003126 48 1 -0.000000331 0.000001757 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027928 RMS 0.000006990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021331 RMS 0.000003875 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= -2.55D-08 DEPred=-3.23D-08 R= 7.91D-01 Trust test= 7.91D-01 RLast= 2.45D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00179 0.00360 0.00482 0.00666 0.00715 Eigenvalues --- 0.01011 0.01023 0.01327 0.01515 0.01641 Eigenvalues --- 0.01706 0.01806 0.01815 0.01985 0.02050 Eigenvalues --- 0.02059 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02171 0.02178 0.02189 0.02197 0.02201 Eigenvalues --- 0.02219 0.02223 0.02243 0.02250 0.02261 Eigenvalues --- 0.02359 0.02422 0.02487 0.02505 0.02726 Eigenvalues --- 0.02743 0.03840 0.04286 0.04909 0.05157 Eigenvalues --- 0.05571 0.05654 0.05689 0.05903 0.06441 Eigenvalues --- 0.06812 0.07846 0.08525 0.09205 0.12716 Eigenvalues --- 0.14766 0.15805 0.15961 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16020 0.16086 0.16197 0.16289 0.16978 Eigenvalues --- 0.17383 0.19045 0.20388 0.21980 0.22330 Eigenvalues --- 0.22716 0.23006 0.23474 0.23988 0.24196 Eigenvalues --- 0.24347 0.24660 0.24792 0.24986 0.25002 Eigenvalues --- 0.25085 0.25151 0.25653 0.26012 0.27339 Eigenvalues --- 0.27680 0.29220 0.29375 0.29631 0.31120 Eigenvalues --- 0.32142 0.32849 0.33596 0.34228 0.34447 Eigenvalues --- 0.34454 0.34512 0.34729 0.34853 0.35326 Eigenvalues --- 0.35338 0.35351 0.35407 0.35457 0.35502 Eigenvalues --- 0.35579 0.35888 0.35893 0.36035 0.36076 Eigenvalues --- 0.36941 0.41098 0.41530 0.41716 0.42306 Eigenvalues --- 0.42850 0.43433 0.44979 0.45482 0.46120 Eigenvalues --- 0.46575 0.46761 0.47388 0.47505 0.47831 Eigenvalues --- 0.48080 0.48669 0.48938 0.50853 0.52081 Eigenvalues --- 0.52899 0.53482 0.55841 0.56817 0.60784 Eigenvalues --- 0.62805 0.65678 1.26662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.80691941D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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: 1.26007 0.11314 -0.49677 0.12355 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040247 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30552 -0.00000 0.00007 -0.00002 0.00005 3.30557 R2 3.23625 -0.00000 -0.00001 -0.00000 -0.00002 3.23623 R3 2.55787 -0.00000 0.00002 -0.00001 0.00001 2.55789 R4 2.53733 0.00001 -0.00003 0.00003 -0.00000 2.53733 R5 2.66286 0.00001 -0.00005 0.00003 -0.00001 2.66284 R6 1.84559 0.00000 -0.00001 0.00001 -0.00000 1.84559 R7 2.55269 0.00000 -0.00001 0.00000 -0.00001 2.55268 R8 2.73023 0.00000 -0.00003 0.00003 0.00000 2.73023 R9 2.53373 -0.00001 0.00001 -0.00002 -0.00001 2.53372 R10 2.45205 -0.00001 -0.00002 -0.00000 -0.00002 2.45203 R11 2.59992 0.00000 0.00003 -0.00000 0.00003 2.59994 R12 2.50112 -0.00000 -0.00001 -0.00000 -0.00001 2.50111 R13 2.50218 0.00000 -0.00000 0.00000 0.00000 2.50219 R14 2.55796 -0.00000 0.00002 -0.00001 0.00001 2.55797 R15 2.19877 -0.00001 0.00001 -0.00001 -0.00000 2.19877 R16 2.94148 -0.00001 0.00005 -0.00002 0.00003 2.94151 R17 2.92870 -0.00000 -0.00003 0.00002 -0.00001 2.92869 R18 2.89467 -0.00001 -0.00000 0.00000 0.00000 2.89467 R19 2.89074 -0.00000 -0.00001 0.00001 -0.00000 2.89074 R20 2.83988 0.00000 -0.00002 0.00001 -0.00001 2.83987 R21 2.06883 0.00001 -0.00001 0.00001 0.00000 2.06883 R22 2.06447 0.00000 0.00000 0.00000 0.00001 2.06448 R23 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05751 R24 2.63692 -0.00001 -0.00002 -0.00000 -0.00003 2.63689 R25 2.63785 -0.00001 0.00002 -0.00001 0.00001 2.63786 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06582 0.00000 -0.00000 0.00001 0.00001 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00001 2.06564 R29 2.61880 0.00001 0.00000 0.00001 0.00002 2.61882 R30 2.63050 0.00000 -0.00002 0.00001 -0.00001 2.63049 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59528 -0.00000 -0.00000 -0.00000 -0.00001 2.59528 R33 2.77364 -0.00000 -0.00001 -0.00001 -0.00001 2.77362 R34 2.62430 -0.00001 -0.00000 -0.00002 -0.00002 2.62428 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00002 -0.00001 0.00001 2.62266 R37 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 R39 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00001 0.00000 -0.00001 -0.00001 2.65243 R41 2.65247 -0.00001 -0.00000 -0.00001 -0.00001 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61866 -0.00000 0.00001 -0.00001 0.00001 2.61867 R44 2.05089 0.00000 -0.00001 0.00001 0.00000 2.05089 R45 2.61973 0.00001 0.00000 0.00001 0.00001 2.61973 R46 2.04981 0.00000 -0.00000 0.00001 0.00000 2.04982 R47 2.65199 -0.00001 -0.00001 -0.00001 -0.00001 2.65197 R48 2.05078 0.00000 -0.00001 0.00000 -0.00000 2.05078 R49 2.65022 -0.00001 0.00000 -0.00001 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00001 0.00000 -0.00001 2.05099 R51 2.69957 0.00001 -0.00001 0.00002 0.00001 2.69958 A1 1.56205 0.00000 -0.00002 0.00001 -0.00001 1.56204 A2 1.85975 0.00000 0.00003 -0.00001 0.00002 1.85978 A3 2.09169 -0.00001 -0.00003 0.00001 -0.00002 2.09167 A4 1.91266 0.00000 0.00000 0.00001 0.00001 1.91267 A5 2.26708 0.00000 0.00005 -0.00001 0.00003 2.26712 A6 1.95535 0.00000 0.00000 0.00001 0.00001 1.95537 A7 1.79110 -0.00000 0.00001 -0.00001 0.00000 1.79110 A8 1.79065 0.00000 0.00001 -0.00000 0.00000 1.79065 A9 1.87897 0.00000 0.00004 -0.00002 0.00002 1.87900 A10 1.90089 0.00000 -0.00001 0.00003 0.00002 1.90091 A11 1.93598 0.00000 -0.00003 0.00004 0.00001 1.93599 A12 1.92278 -0.00000 0.00002 -0.00007 -0.00005 1.92274 A13 1.90960 -0.00000 -0.00002 -0.00000 -0.00002 1.90959 A14 1.91536 0.00000 -0.00000 0.00002 0.00001 1.91537 A15 1.94102 -0.00000 -0.00002 0.00002 0.00000 1.94102 A16 1.94619 0.00000 -0.00000 -0.00002 -0.00002 1.94617 A17 1.85782 -0.00000 -0.00001 -0.00001 -0.00002 1.85780 A18 1.92590 0.00000 -0.00001 0.00001 0.00000 1.92591 A19 1.90684 0.00000 0.00001 0.00001 0.00002 1.90686 A20 1.88361 -0.00000 0.00003 -0.00002 0.00001 1.88362 A21 1.91741 0.00001 -0.00008 0.00011 0.00003 1.91744 A22 1.90176 -0.00000 -0.00001 -0.00000 -0.00001 1.90175 A23 1.88252 -0.00000 0.00006 -0.00006 0.00000 1.88253 A24 1.89988 -0.00000 -0.00002 0.00001 -0.00001 1.89987 A25 1.95499 -0.00000 0.00006 -0.00005 0.00001 1.95500 A26 1.90663 0.00000 -0.00002 -0.00000 -0.00002 1.90661 A27 2.14233 -0.00001 0.00005 -0.00003 0.00002 2.14236 A28 2.10619 0.00001 -0.00004 0.00003 -0.00001 2.10618 A29 2.03460 0.00000 -0.00002 0.00001 -0.00001 2.03459 A30 1.92334 -0.00000 0.00002 -0.00002 -0.00000 1.92334 A31 1.92850 0.00000 -0.00001 0.00002 0.00001 1.92851 A32 1.92268 0.00001 -0.00002 0.00003 0.00002 1.92269 A33 1.89847 -0.00000 -0.00000 -0.00001 -0.00001 1.89846 A34 1.89645 -0.00000 0.00000 -0.00001 -0.00001 1.89644 A35 1.89372 -0.00000 0.00000 -0.00001 -0.00001 1.89372 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D97 3.13903 -0.00000 0.00000 -0.00002 -0.00001 3.13902 D98 -0.00252 -0.00000 0.00002 -0.00002 -0.00000 -0.00252 D99 -0.00249 0.00000 -0.00001 0.00001 -0.00000 -0.00249 D100 3.13914 0.00000 0.00000 0.00001 0.00001 3.13915 D101 -3.13164 0.00000 -0.00004 0.00003 -0.00001 -3.13166 D102 0.02269 -0.00000 -0.00006 0.00001 -0.00006 0.02263 D103 0.00798 -0.00000 -0.00001 -0.00003 -0.00004 0.00794 D104 -3.12088 -0.00000 -0.00004 -0.00005 -0.00008 -3.12096 D105 3.13338 -0.00000 0.00003 -0.00002 0.00001 3.13339 D106 -0.00459 -0.00000 0.00003 -0.00002 0.00001 -0.00458 D107 -0.00628 0.00000 0.00001 0.00003 0.00003 -0.00625 D108 3.13893 0.00000 0.00001 0.00003 0.00004 3.13897 D109 -0.00432 -0.00000 0.00001 0.00000 0.00001 -0.00431 D110 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D111 3.12471 0.00000 0.00003 0.00002 0.00005 3.12476 D112 -0.01055 0.00000 0.00003 0.00001 0.00004 -0.01051 D113 0.00096 0.00000 0.00001 -0.00000 0.00000 0.00097 D114 -3.13835 -0.00000 -0.00001 -0.00000 -0.00002 -3.13837 D115 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D116 -0.00043 -0.00000 -0.00001 -0.00000 -0.00002 -0.00045 D117 -0.00112 0.00000 0.00001 0.00002 0.00003 -0.00110 D118 -3.13992 0.00000 0.00000 0.00002 0.00002 -3.13990 D119 3.13417 0.00000 0.00001 0.00003 0.00004 3.13421 D120 -0.00463 0.00000 0.00000 0.00003 0.00003 -0.00460 D121 0.00279 -0.00000 -0.00001 -0.00002 -0.00003 0.00276 D122 3.14159 -0.00000 -0.00001 -0.00002 -0.00003 3.14156 D123 -3.14106 -0.00000 0.00000 -0.00002 -0.00002 -3.14108 D124 -0.00227 -0.00000 0.00001 -0.00002 -0.00001 -0.00228 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002159 0.000006 NO RMS Displacement 0.000402 0.000004 NO Predicted change in Energy=-1.824997D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761649 -1.631536 2.627422 2 9 0 -3.562760 -1.017983 1.751488 3 9 0 -6.953574 -0.906914 -1.480957 4 8 0 -0.769986 0.275699 -1.203524 5 7 0 -2.139243 1.986215 0.763898 6 7 0 1.556461 -1.068464 0.257586 7 7 0 -1.855923 2.696671 -0.349520 8 7 0 -3.726737 3.486348 0.631788 9 7 0 8.614006 0.927222 -1.745844 10 6 0 -1.497894 -0.216063 -0.101741 11 6 0 -0.872982 -1.582393 0.305165 12 6 0 -1.382083 0.793913 1.068048 13 6 0 -2.971793 -0.418779 -0.466328 14 6 0 -0.802007 -2.536062 -0.888777 15 6 0 0.489369 -1.405550 0.914353 16 6 0 -3.934403 -0.803519 0.467724 17 6 0 -3.417794 -0.208572 -1.772246 18 6 0 2.655961 -0.963783 1.077982 19 6 0 -5.274517 -0.974209 0.158775 20 6 0 -4.752306 -0.368684 -2.134315 21 6 0 -3.261155 2.459100 1.325501 22 6 0 2.411752 -1.232325 2.402508 23 6 0 -5.660355 -0.749111 -1.156129 24 6 0 3.943183 -0.572062 0.491581 25 6 0 -2.836725 3.584713 -0.383343 26 6 0 5.139876 -0.646595 1.221297 27 6 0 3.982911 -0.107940 -0.832488 28 6 0 6.342869 -0.260566 0.652031 29 6 0 5.180509 0.279238 -1.413600 30 6 0 6.368125 0.205888 -0.671303 31 6 0 7.605940 0.603130 -1.263572 32 1 0 -1.530930 -2.008832 1.069227 33 1 0 -0.331618 1.064110 1.198507 34 1 0 -1.765558 0.383694 2.000856 35 1 0 -0.133502 -2.135018 -1.652013 36 1 0 -1.793710 -2.674748 -1.327360 37 1 0 -0.424150 -3.511053 -0.570255 38 1 0 -0.985657 1.225305 -1.278123 39 1 0 -2.686363 0.082734 -2.517872 40 1 0 -5.988776 -1.269695 0.918559 41 1 0 -5.088726 -0.203558 -3.152122 42 1 0 -3.687053 2.036244 2.224312 43 1 0 3.094962 -1.207304 3.240118 44 1 0 -2.901334 4.328101 -1.165789 45 1 0 5.137565 -1.020214 2.240239 46 1 0 3.057299 -0.053473 -1.395415 47 1 0 7.264667 -0.322563 1.221381 48 1 0 5.204105 0.640064 -2.436929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454685 0.000000 3 F 8.770890 4.686006 0.000000 4 O 4.545283 4.266767 6.301770 0.000000 5 N 4.997600 3.467988 6.048748 2.944738 0.000000 6 N 2.562206 5.332984 8.687308 3.058426 4.821373 7 N 5.869177 4.596322 6.344447 2.787416 1.350821 8 N 7.093722 4.644310 5.846103 4.734873 2.188148 9 N 9.345170 12.817519 15.677492 9.422202 11.092909 10 C 3.815420 2.888115 5.669564 1.409115 2.451671 11 C 2.840301 3.105691 6.373389 2.395675 3.814291 12 C 3.593053 2.916403 6.358596 2.408994 1.444778 13 C 4.998065 2.372129 4.137913 2.423575 2.826764 14 C 3.953079 4.110635 6.391132 2.829504 4.997051 15 C 1.749231 4.155810 7.834765 2.982948 4.293752 16 C 5.234769 1.353575 3.594919 3.737823 3.330606 17 C 6.232948 3.618407 3.615836 2.751155 3.589403 18 C 2.536746 6.255321 9.944574 4.298685 5.638716 19 C 6.554509 2.338539 2.347867 4.869182 4.354335 20 C 7.394094 4.115346 2.358420 4.140106 4.557772 21 C 5.883133 3.516040 5.730638 4.167630 1.340786 22 C 1.712541 6.013699 10.143793 5.039947 5.809957 23 C 7.505735 3.595335 1.342695 4.996818 4.854559 24 C 3.975734 7.624002 11.078914 5.079965 6.604153 25 C 7.015857 5.125373 6.190954 3.986688 2.087544 26 C 4.702783 8.726678 12.394413 6.454212 7.754126 27 C 4.966775 8.027594 10.984788 4.782768 6.664435 28 C 6.077149 9.995197 13.481943 7.370438 8.775349 29 C 6.285478 9.388574 12.192106 5.954202 7.825217 30 C 6.759460 10.295158 13.392592 7.158265 8.809352 31 C 8.184002 11.681544 14.639226 8.382539 10.049485 32 H 2.797542 2.361270 6.092842 3.311120 4.052613 33 H 3.240916 3.883450 7.410450 2.565836 2.075252 34 H 3.292492 2.292775 6.379985 3.357214 2.058587 35 H 4.400948 4.958972 6.931874 2.533340 5.181137 36 H 4.822701 3.918382 5.456466 3.125457 5.120286 37 H 3.894078 4.632145 7.088321 3.854883 5.911130 38 H 5.144696 4.566436 6.340625 0.976642 2.465683 39 H 6.426628 4.495229 4.501520 2.331791 3.833092 40 H 6.972759 2.577340 2.611537 5.841853 5.044182 41 H 8.346804 5.199736 2.600991 4.762168 5.369337 42 H 5.779797 3.093107 5.749901 4.833101 2.128621 43 H 2.449433 6.824744 11.106388 6.073144 6.612649 44 H 7.957586 6.126060 6.627621 4.578869 3.128723 45 H 4.435343 8.714043 12.651315 6.959745 8.010626 46 H 4.893211 7.393136 10.047549 3.846204 5.985566 47 H 6.780827 10.862680 14.484560 8.413901 9.693981 48 H 7.109377 9.856464 12.292932 6.110958 8.122941 6 7 8 9 10 6 N 0.000000 7 N 5.117537 0.000000 8 N 6.985594 2.255327 0.000000 9 N 7.602989 10.709812 12.825607 0.000000 10 C 3.191361 2.945097 4.383339 10.308282 0.000000 11 C 2.483663 4.439051 5.826039 10.025355 1.556581 12 C 3.572161 2.419610 3.596795 10.385449 1.549797 13 C 4.631547 3.311320 4.126236 11.733696 1.531795 14 C 3.005056 5.364981 6.865536 10.069270 2.546778 15 C 1.297558 4.891420 6.464214 8.861614 2.529138 16 C 5.501267 4.152023 4.298023 12.859156 2.570209 17 C 5.440850 3.592217 4.418966 12.085319 2.544928 18 C 1.375830 5.982790 7.793689 6.859168 4.382390 19 C 6.832343 5.041875 4.745096 14.146875 3.860769 20 C 6.783172 4.579402 4.854317 13.434603 3.840032 21 C 6.065771 2.199276 1.324101 12.361200 3.507508 22 C 2.314965 6.420570 7.942442 7.767909 4.752829 23 C 7.360911 5.195934 4.987448 14.384548 4.326887 24 C 2.449002 6.709821 8.678596 5.391707 5.484896 25 C 6.431402 1.323532 1.353621 11.833761 4.039514 26 C 3.734645 7.911138 9.800284 4.832225 6.782019 27 C 2.828167 6.495466 8.631436 4.832475 5.530362 28 C 4.870111 8.773172 10.744149 3.509802 7.877037 29 C 4.212231 7.515825 9.685463 3.509868 6.824028 30 C 5.063489 8.598983 10.694191 2.592091 7.897892 31 C 6.457891 9.733718 11.846304 1.163537 9.214159 32 H 3.327917 4.925466 5.933795 10.929993 2.141560 33 H 2.999674 2.717563 4.208948 9.418711 2.165569 34 H 4.022880 3.298833 3.917529 11.048463 2.202787 35 H 2.764069 5.292300 7.051726 9.268495 2.819095 36 H 4.039287 5.460053 6.747885 11.021336 2.763110 37 H 3.251827 6.374522 7.830428 10.137482 3.497054 38 H 3.752618 1.945400 4.034054 9.615672 1.929715 39 H 5.199036 3.496290 4.752612 11.358148 2.709137 40 H 7.576805 5.866903 5.274372 15.005556 4.724317 41 H 7.518822 5.168841 5.457875 13.821040 4.711587 42 H 6.403254 3.227044 2.154185 12.973361 3.908431 43 H 3.358833 7.255190 8.681552 7.737949 5.765840 44 H 7.142888 2.102557 2.149679 12.021044 4.873528 45 H 4.093599 8.332525 10.073335 5.636223 7.082432 46 H 2.452577 5.726861 7.915998 5.653455 4.738123 47 H 5.836856 9.734920 11.647592 3.491003 8.862532 48 H 4.846111 7.644011 9.862976 3.491057 7.148625 11 12 13 14 15 11 C 0.000000 12 C 2.547156 0.000000 13 C 2.520755 2.520340 0.000000 14 C 1.529712 3.905686 3.060935 0.000000 15 C 1.502792 2.891987 3.854821 2.489374 0.000000 16 C 3.163126 3.070263 1.395384 3.828015 4.486834 17 C 3.560771 3.635432 1.395896 3.611103 4.890449 18 C 3.665156 4.404020 5.861190 4.277586 2.217218 19 C 4.445765 4.370821 2.449856 4.851814 5.829180 20 C 4.740602 4.792198 2.440269 4.674800 6.151798 21 C 4.803969 2.523895 3.402436 5.991834 5.401018 22 C 3.912912 4.503289 6.154238 4.781269 2.437247 23 C 5.074315 5.062756 2.795229 5.183456 6.522033 24 C 4.924528 5.527808 6.982692 5.317848 3.578027 25 C 5.570396 3.465702 4.006630 6.469886 6.135931 26 C 6.153818 6.680905 8.288496 6.582436 4.722017 27 C 5.200766 5.762684 6.971270 5.366040 4.115833 28 C 7.344117 7.807680 9.382893 7.655143 5.970198 29 C 6.562361 7.034989 8.236782 6.632635 5.501334 30 C 7.522306 7.964725 9.363029 7.679608 6.298478 31 C 8.895481 9.287487 10.656845 8.982682 7.708680 32 H 1.094776 2.806694 2.638614 2.154780 2.114129 33 H 2.845192 1.092476 3.455599 4.187990 2.618012 34 H 2.745461 1.088790 2.861113 4.219405 3.076780 35 H 2.163971 4.187639 3.522389 1.090992 2.739767 36 H 2.169358 4.235448 2.686754 1.093189 3.442178 37 H 2.165073 4.704721 4.007923 1.093087 2.733445 38 H 3.225316 2.418216 2.703101 3.785921 3.728814 39 H 3.745735 3.881461 2.131153 3.614255 4.907181 40 H 5.161916 5.049994 3.426974 5.636729 6.479570 41 H 5.623746 5.704734 3.426545 5.379523 7.006865 42 H 4.969573 2.862380 3.711911 6.238653 5.568163 43 H 4.949669 5.363459 7.152974 5.830929 3.498228 44 H 6.419647 4.448443 4.798655 7.183359 6.978440 45 H 6.339341 6.868107 8.570235 6.882373 4.848937 46 H 4.547162 5.147312 6.111187 4.616728 3.709098 47 H 8.285407 8.719880 10.375102 8.626910 6.868173 48 H 7.027759 7.462332 8.476422 6.968352 6.135501 16 17 18 19 20 16 C 0.000000 17 C 2.374513 0.000000 18 C 6.620498 6.751640 0.000000 19 C 1.385818 2.786120 7.983579 0.000000 20 C 2.762002 1.391996 8.096630 2.428503 0.000000 21 C 3.440019 4.091094 6.840297 4.147588 4.710650 22 C 6.648380 7.242945 1.373362 8.011224 8.523636 23 C 2.370394 2.387648 8.613852 1.388709 1.387849 24 C 7.881022 7.709800 1.467737 9.232469 9.085605 25 C 4.602803 4.081141 7.279690 5.198125 4.729134 26 C 9.106867 9.076722 2.508183 10.473580 10.449528 27 C 8.053461 7.460811 2.478539 9.350561 8.835539 28 C 10.293254 10.057353 3.777464 11.649731 11.440206 29 C 9.369811 8.619594 3.758513 10.646645 9.979982 30 C 10.414335 9.856372 4.267117 11.731700 11.230963 31 C 11.753960 11.065276 5.695646 13.054396 12.426941 32 H 2.755225 3.856833 4.315352 3.989212 4.830117 33 H 4.123366 4.468734 3.612825 5.446838 5.718661 34 H 2.909271 4.161366 4.713515 4.189267 5.156198 35 H 4.551156 3.809491 4.075017 5.572833 4.968491 36 H 3.362498 2.986234 5.339723 4.149271 3.836978 37 H 4.553023 4.616607 4.323466 5.522058 5.572584 38 H 3.982362 2.866260 4.858469 5.029598 4.178697 39 H 3.355120 1.084346 6.524246 3.870414 2.149189 40 H 2.154302 3.869930 8.651617 1.083858 3.414779 41 H 3.846518 2.167048 8.857308 3.404476 1.084609 42 H 3.348289 4.591752 7.109716 3.981120 5.090784 43 H 7.567112 8.278723 2.219653 8.921726 9.548164 44 H 5.483532 4.606075 7.995129 5.958269 5.140421 45 H 9.246046 9.484354 2.740873 10.618195 10.833779 46 H 7.274459 6.487903 2.665976 8.525399 7.850813 47 H 11.234700 11.094583 4.655309 12.600989 12.476797 48 H 9.697075 8.689023 4.628170 10.915360 10.011956 21 22 23 24 25 21 C 0.000000 22 C 6.853353 0.000000 23 C 4.712458 8.834948 0.000000 24 C 7.860398 2.536310 9.745473 0.000000 25 C 2.089808 7.649271 5.229925 8.000714 0.000000 26 C 8.957317 3.030016 11.059279 1.403608 9.170878 27 C 7.982675 3.768021 9.669975 1.403619 7.768195 28 C 10.004370 4.411594 12.148477 2.425132 10.006154 29 C 9.138718 4.951112 10.892572 2.425984 8.732905 30 C 10.088966 5.212453 12.076068 2.799616 9.809620 31 C 11.324385 6.617297 13.335467 4.228170 10.895591 32 H 4.798101 4.233833 4.857083 5.688928 5.924762 33 H 3.247201 3.774826 6.101436 4.631493 3.889891 34 H 2.645794 4.496973 5.139966 5.981731 4.132594 35 H 6.305056 4.871582 5.719505 4.863865 6.452307 36 H 5.962169 5.803310 4.323002 6.375090 6.415598 37 H 6.876425 4.698113 5.948900 5.370174 7.497023 38 H 3.671376 5.579371 5.076022 5.536772 3.129519 39 H 4.555109 7.206268 3.375046 7.310024 4.103984 40 H 4.637825 8.530673 2.164069 9.965581 5.932592 41 H 5.520768 9.389859 2.146713 9.746166 5.204676 42 H 1.080767 6.921757 4.804114 8.247795 3.149712 43 H 7.583436 1.081199 9.807778 2.945754 8.442619 44 H 3.135150 8.478206 5.778440 8.579388 1.081213 45 H 9.136787 2.738864 11.322716 2.164531 9.574855 46 H 7.323884 4.028727 8.748638 2.148134 7.000015 47 H 10.887673 5.076762 13.148791 3.409855 10.948976 48 H 9.440625 5.892642 11.027545 3.411062 8.805857 26 27 28 29 30 26 C 0.000000 27 C 2.418006 0.000000 28 C 1.385739 2.792220 0.000000 29 C 2.793116 1.386304 2.430905 0.000000 30 C 2.411900 2.411165 1.403364 1.402433 0.000000 31 C 3.717238 3.717230 2.451704 2.451557 1.428555 32 H 6.810174 6.134521 8.076335 7.512862 8.386269 33 H 5.732737 4.910580 6.826578 6.150013 7.008516 34 H 7.025256 6.427631 8.245058 7.740624 8.563227 35 H 6.187069 4.661064 7.124995 5.841591 6.979455 36 H 7.660526 6.340563 8.714939 7.574509 8.680093 37 H 6.509467 5.574238 7.606063 6.818338 7.743440 38 H 6.875556 5.163603 7.722733 6.239792 7.448863 39 H 8.704213 6.881576 9.575655 7.946427 9.241685 40 H 11.150192 10.190700 12.375735 11.514819 12.545836 41 H 11.133166 9.363997 12.048078 10.426540 11.729516 42 H 9.279997 8.530527 10.408973 9.744492 10.622683 43 H 2.927748 4.310821 4.259507 5.311911 5.292441 44 H 9.752274 8.196486 10.479295 9.042726 10.156773 45 H 1.085284 3.406923 2.133595 3.878268 3.390381 46 H 3.396484 1.084717 3.876840 2.149197 3.398996 47 H 2.149357 3.877418 1.085226 3.413064 2.159931 48 H 3.878432 2.150594 3.413150 1.085336 2.158909 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.323410 3.301217 0.000000 34 H 9.926209 2.578209 1.778459 0.000000 35 H 8.218717 3.061678 4.289421 4.727681 0.000000 36 H 9.954997 2.501225 4.743077 4.520164 1.775668 37 H 9.049284 2.483854 4.906037 4.855826 1.774302 38 H 8.614109 4.033238 2.566602 3.473940 3.486794 39 H 10.381503 4.310098 4.507704 4.621403 3.490736 40 H 13.895520 4.521218 6.126047 4.662685 6.452972 41 H 12.859702 5.808331 6.570011 6.159667 5.525859 42 H 11.905916 4.727127 3.640915 2.544209 6.712157 43 H 6.626448 5.172436 4.590092 5.262290 5.934356 44 H 11.148444 6.857844 4.779851 5.184205 7.047640 45 H 4.583101 6.842329 5.944878 7.048501 6.646545 46 H 4.597679 5.563249 4.411596 5.914873 3.818362 47 H 2.673642 8.957074 7.721848 9.091279 8.140902 48 H 2.673377 8.041795 6.636297 8.266551 6.066896 36 37 38 39 40 36 H 0.000000 37 H 1.774347 0.000000 38 H 3.983187 4.821768 0.000000 39 H 3.133345 4.671843 2.394754 0.000000 40 H 4.961543 6.181045 6.006798 4.954195 0.000000 41 H 4.504849 6.274060 4.731669 2.501117 4.303159 42 H 6.196174 7.016313 4.496911 5.225504 4.234637 43 H 6.849406 5.675417 6.556184 8.260894 9.375917 44 H 7.091744 8.242781 3.648258 4.460660 6.723996 45 H 7.969179 6.710875 7.410471 9.223338 11.207343 46 H 5.514345 4.975564 4.241996 5.853898 9.416217 47 H 9.699641 8.514361 8.758497 10.638105 13.290692 48 H 7.822310 7.238336 6.324437 7.910541 11.840061 41 42 43 44 45 41 H 0.000000 42 H 5.990614 0.000000 43 H 10.432689 7.586052 0.000000 44 H 5.409819 4.166864 9.274066 0.000000 45 H 11.589716 9.338954 2.281882 10.238624 0.000000 46 H 8.334643 7.934458 4.777124 7.399745 4.298846 47 H 13.105267 11.247667 4.716408 11.431310 2.459543 48 H 10.352081 10.135540 6.331676 8.995308 4.963553 46 47 48 46 H 0.000000 47 H 4.962054 0.000000 48 H 2.484858 4.307644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865862 0.0628006 0.0601873 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1687306720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1144718901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000005 0.000007 0.000005 Rot= 1.000000 -0.000023 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1673. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3484 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1673. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1538 434. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257398 A.U. after 6 cycles NFock= 6 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 -0.000000133 -0.000001873 -0.000012957 2 9 0.000003494 -0.000000103 -0.000005584 3 9 -0.000014373 -0.000001023 -0.000000870 4 8 0.000003930 0.000005369 -0.000011873 5 7 -0.000002034 0.000013567 0.000018560 6 7 0.000004662 0.000002366 0.000004422 7 7 0.000003427 -0.000003871 -0.000004175 8 7 0.000003266 0.000004238 0.000000019 9 7 -0.000009814 -0.000012716 -0.000000176 10 6 -0.000013443 -0.000013928 0.000018158 11 6 0.000001540 0.000015106 -0.000014326 12 6 0.000002065 -0.000006477 -0.000003866 13 6 0.000002288 0.000005103 -0.000012237 14 6 -0.000002291 -0.000001966 0.000004251 15 6 0.000005078 -0.000004197 0.000014742 16 6 0.000007533 -0.000001747 0.000016528 17 6 0.000007552 0.000000234 0.000007325 18 6 -0.000003323 0.000002752 -0.000005474 19 6 -0.000011602 -0.000000219 -0.000008060 20 6 -0.000013545 -0.000001642 0.000001435 21 6 0.000006794 -0.000017393 -0.000008377 22 6 0.000001721 -0.000006830 0.000000983 23 6 0.000024411 0.000004416 0.000008379 24 6 -0.000000627 -0.000001749 -0.000006364 25 6 -0.000004871 -0.000001754 0.000009864 26 6 0.000003106 0.000005239 -0.000008634 27 6 -0.000001329 -0.000002329 0.000004186 28 6 -0.000010600 -0.000003293 -0.000006520 29 6 0.000004418 -0.000001902 0.000002981 30 6 -0.000000350 -0.000008439 -0.000002840 31 6 0.000011604 0.000026813 -0.000008244 32 1 -0.000003473 -0.000000951 0.000005829 33 1 0.000000338 -0.000001128 -0.000001787 34 1 -0.000003412 -0.000002665 0.000001848 35 1 -0.000000867 0.000002881 0.000000469 36 1 -0.000002327 -0.000000192 -0.000002676 37 1 0.000000329 -0.000000756 -0.000004015 38 1 -0.000000543 0.000003293 0.000000630 39 1 -0.000000860 0.000001911 0.000001846 40 1 0.000003398 -0.000000503 0.000003693 41 1 0.000000074 0.000002387 0.000003169 42 1 -0.000001519 0.000002846 0.000005512 43 1 0.000002049 -0.000001726 -0.000002573 44 1 -0.000002110 0.000001898 0.000004987 45 1 0.000001451 -0.000001719 0.000000596 46 1 -0.000001259 0.000001851 -0.000003508 47 1 0.000001754 -0.000000967 -0.000002255 48 1 -0.000001574 0.000001787 -0.000003024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026813 RMS 0.000006989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018913 RMS 0.000003350 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= -1.34D-08 DEPred=-1.82D-08 R= 7.33D-01 Trust test= 7.33D-01 RLast= 1.64D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00349 0.00400 0.00613 0.00674 Eigenvalues --- 0.01010 0.01024 0.01330 0.01515 0.01704 Eigenvalues --- 0.01760 0.01803 0.01892 0.01990 0.02050 Eigenvalues --- 0.02059 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02172 0.02178 0.02194 0.02197 0.02201 Eigenvalues --- 0.02222 0.02227 0.02243 0.02250 0.02261 Eigenvalues --- 0.02418 0.02460 0.02503 0.02583 0.02736 Eigenvalues --- 0.03381 0.04089 0.04908 0.05181 0.05547 Eigenvalues --- 0.05647 0.05689 0.05900 0.05940 0.06634 Eigenvalues --- 0.06981 0.07884 0.08505 0.09218 0.12716 Eigenvalues --- 0.14792 0.15847 0.15958 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16037 0.16077 0.16190 0.16415 0.16983 Eigenvalues --- 0.17378 0.19101 0.20382 0.21977 0.22366 Eigenvalues --- 0.22717 0.23390 0.23472 0.24069 0.24230 Eigenvalues --- 0.24452 0.24671 0.24759 0.24966 0.25003 Eigenvalues --- 0.25121 0.25156 0.25813 0.26011 0.27340 Eigenvalues --- 0.27542 0.29336 0.29501 0.29891 0.31434 Eigenvalues --- 0.32172 0.33098 0.33666 0.34234 0.34452 Eigenvalues --- 0.34462 0.34519 0.34766 0.34829 0.35329 Eigenvalues --- 0.35342 0.35395 0.35405 0.35460 0.35488 Eigenvalues --- 0.35562 0.35889 0.35894 0.36052 0.36153 Eigenvalues --- 0.36998 0.41103 0.41539 0.41689 0.42322 Eigenvalues --- 0.42851 0.43653 0.45109 0.45663 0.46123 Eigenvalues --- 0.46557 0.47009 0.47384 0.47423 0.47779 Eigenvalues --- 0.47928 0.48885 0.49101 0.49825 0.52070 Eigenvalues --- 0.52967 0.53640 0.55763 0.56638 0.60652 Eigenvalues --- 0.62695 0.65148 1.26702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.25485728D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52534 -0.35924 -0.16610 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031178 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30557 -0.00001 0.00004 -0.00003 0.00001 3.30558 R2 3.23623 0.00000 -0.00001 0.00000 -0.00001 3.23622 R3 2.55789 -0.00001 0.00001 -0.00001 0.00000 2.55789 R4 2.53733 0.00001 -0.00001 0.00002 0.00001 2.53734 R5 2.66284 0.00002 -0.00002 0.00003 0.00001 2.66285 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55268 0.00000 -0.00001 0.00000 -0.00001 2.55268 R8 2.73023 -0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53372 -0.00001 -0.00001 -0.00001 -0.00001 2.53370 R10 2.45203 -0.00000 -0.00001 0.00000 -0.00001 2.45202 R11 2.59994 -0.00001 0.00002 -0.00001 0.00001 2.59995 R12 2.50111 0.00000 -0.00001 0.00000 -0.00000 2.50111 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50219 R14 2.55797 -0.00001 0.00001 -0.00001 0.00000 2.55797 R15 2.19877 -0.00001 0.00000 -0.00001 -0.00000 2.19876 R16 2.94151 -0.00001 0.00003 -0.00003 0.00000 2.94151 R17 2.92869 -0.00001 -0.00000 -0.00001 -0.00002 2.92867 R18 2.89467 -0.00001 0.00001 -0.00003 -0.00002 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83987 0.00001 -0.00001 0.00001 -0.00000 2.83987 R21 2.06883 0.00001 -0.00000 0.00001 0.00001 2.06884 R22 2.06448 -0.00000 0.00001 -0.00000 0.00000 2.06448 R23 2.05751 0.00000 -0.00000 0.00001 0.00000 2.05752 R24 2.63689 -0.00000 -0.00002 -0.00000 -0.00002 2.63687 R25 2.63786 -0.00001 0.00001 -0.00001 0.00000 2.63786 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06583 0.00000 0.00000 0.00000 0.00001 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61882 0.00000 0.00001 0.00001 0.00002 2.61883 R30 2.63049 0.00001 -0.00001 0.00001 -0.00000 2.63049 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59528 0.00000 -0.00000 0.00000 -0.00000 2.59528 R33 2.77362 -0.00000 -0.00001 -0.00000 -0.00001 2.77361 R34 2.62428 -0.00000 -0.00001 -0.00001 -0.00002 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62266 -0.00000 0.00001 -0.00001 0.00000 2.62266 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65243 -0.00000 -0.00000 -0.00000 -0.00000 2.65243 R41 2.65246 -0.00000 -0.00001 -0.00000 -0.00001 2.65244 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61867 -0.00000 0.00001 -0.00001 -0.00000 2.61867 R44 2.05089 0.00000 -0.00000 0.00001 0.00000 2.05089 R45 2.61973 0.00000 0.00000 0.00000 0.00001 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00001 -0.00000 -0.00001 2.65197 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00001 2.65021 R50 2.05099 0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69958 0.00001 0.00000 0.00001 0.00001 2.69959 A1 1.56204 0.00000 -0.00001 0.00000 -0.00000 1.56204 A2 1.85978 0.00000 0.00002 0.00000 0.00002 1.85980 A3 2.09167 -0.00000 -0.00001 -0.00002 -0.00003 2.09164 A4 1.91267 0.00000 0.00001 0.00000 0.00001 1.91268 A5 2.26712 0.00000 0.00003 -0.00001 0.00002 2.26713 A6 1.95537 0.00000 0.00001 0.00000 0.00001 1.95538 A7 1.79110 -0.00000 0.00001 -0.00002 -0.00001 1.79109 A8 1.79065 0.00000 0.00001 -0.00002 -0.00001 1.79064 A9 1.87900 0.00000 0.00001 0.00002 0.00003 1.87903 A10 1.90091 0.00000 0.00001 0.00002 0.00002 1.90093 A11 1.93599 -0.00000 0.00000 -0.00000 0.00000 1.93599 A12 1.92274 -0.00000 -0.00003 -0.00001 -0.00004 1.92270 A13 1.90959 -0.00000 -0.00001 -0.00001 -0.00002 1.90957 A14 1.91537 -0.00000 0.00001 -0.00001 -0.00000 1.91537 A15 1.94102 -0.00000 -0.00000 0.00000 -0.00000 1.94102 A16 1.94617 0.00000 -0.00002 0.00003 0.00001 1.94618 A17 1.85780 -0.00000 -0.00001 -0.00001 -0.00002 1.85778 A18 1.92591 -0.00000 0.00000 0.00000 0.00001 1.92591 A19 1.90686 0.00000 0.00001 -0.00001 0.00001 1.90686 A20 1.88362 -0.00000 0.00001 -0.00002 -0.00000 1.88362 A21 1.91744 -0.00000 0.00001 -0.00001 0.00000 1.91744 A22 1.90175 0.00000 -0.00001 0.00001 -0.00000 1.90175 A23 1.88253 0.00000 0.00001 -0.00001 -0.00000 1.88252 A24 1.89987 0.00000 -0.00001 0.00000 -0.00000 1.89987 A25 1.95500 -0.00000 0.00001 -0.00001 -0.00000 1.95499 A26 1.90661 0.00000 -0.00002 0.00002 0.00001 1.90661 A27 2.14236 -0.00001 0.00003 -0.00004 -0.00002 2.14234 A28 2.10618 0.00001 -0.00002 0.00003 0.00001 2.10619 A29 2.03459 0.00001 -0.00001 0.00002 0.00000 2.03460 A30 1.92334 -0.00000 0.00000 -0.00002 -0.00002 1.92332 A31 1.92851 0.00000 0.00001 0.00001 0.00002 1.92853 A32 1.92269 0.00000 0.00001 0.00002 0.00002 1.92272 A33 1.89846 0.00000 -0.00001 -0.00000 -0.00001 1.89845 A34 1.89644 0.00000 -0.00000 -0.00000 -0.00001 1.89644 A35 1.89372 -0.00000 -0.00000 -0.00000 -0.00001 1.89371 A36 1.98367 -0.00000 -0.00001 0.00000 -0.00001 1.98367 A37 2.12104 0.00000 -0.00003 0.00001 -0.00002 2.12103 A38 2.17842 -0.00000 0.00004 -0.00001 0.00002 2.17845 A39 2.08190 -0.00000 -0.00000 -0.00001 -0.00001 2.08189 A40 2.04590 0.00001 -0.00001 0.00002 0.00001 2.04591 A41 2.15536 -0.00000 0.00001 -0.00001 0.00000 2.15536 A42 2.13215 -0.00000 0.00000 -0.00001 -0.00001 2.13215 A43 2.05809 0.00000 -0.00000 0.00001 0.00001 2.05810 A44 2.09292 0.00000 -0.00000 0.00000 0.00000 2.09292 A45 2.00216 -0.00000 -0.00001 -0.00000 -0.00001 2.00214 A46 2.07480 -0.00000 -0.00001 -0.00001 -0.00002 2.07479 A47 2.20614 0.00000 0.00002 0.00001 0.00003 2.20617 A48 2.04857 -0.00000 -0.00000 -0.00001 -0.00001 2.04856 A49 2.11129 -0.00000 -0.00000 -0.00001 -0.00002 2.11128 A50 2.12332 0.00000 0.00000 0.00002 0.00002 2.12335 A51 2.06629 -0.00000 0.00001 -0.00001 0.00000 2.06629 A52 2.12227 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A53 2.09463 0.00000 -0.00001 0.00001 0.00000 2.09463 A54 1.92666 0.00000 -0.00001 0.00001 0.00000 1.92666 A55 2.14134 0.00000 -0.00002 0.00002 0.00000 2.14134 A56 2.21515 -0.00000 0.00003 -0.00003 -0.00000 2.21515 A57 1.92152 -0.00000 0.00002 -0.00001 0.00001 1.92153 A58 2.10890 0.00000 -0.00002 0.00001 -0.00001 2.10889 A59 2.25270 0.00000 0.00000 -0.00000 0.00000 2.25270 A60 2.06874 -0.00000 0.00001 -0.00001 0.00000 2.06874 A61 2.08504 -0.00000 -0.00000 -0.00001 -0.00001 2.08503 A62 2.12941 0.00000 -0.00001 0.00002 0.00000 2.12941 A63 2.12450 0.00000 0.00001 -0.00000 0.00001 2.12452 A64 2.08284 0.00000 0.00000 0.00001 0.00001 2.08284 A65 2.07584 -0.00000 -0.00001 -0.00001 -0.00002 2.07583 A66 2.00349 0.00000 -0.00001 0.00002 0.00001 2.00350 A67 2.12245 0.00000 0.00001 -0.00000 0.00001 2.12246 A68 2.15722 -0.00000 -0.00000 -0.00002 -0.00002 2.15720 A69 2.10806 0.00000 0.00000 0.00000 0.00001 2.10806 A70 2.09968 -0.00000 0.00001 0.00000 0.00001 2.09969 A71 2.07538 -0.00000 -0.00001 -0.00000 -0.00001 2.07536 A72 2.10857 0.00000 0.00001 0.00000 0.00001 2.10858 A73 2.07373 0.00000 -0.00001 0.00001 0.00000 2.07374 A74 2.10088 -0.00000 -0.00000 -0.00001 -0.00001 2.10086 A75 2.08931 0.00000 0.00000 0.00001 0.00001 2.08932 A76 2.10128 -0.00000 -0.00000 -0.00001 -0.00001 2.10127 A77 2.09257 -0.00000 -0.00000 0.00000 -0.00000 2.09257 A78 2.08872 0.00000 -0.00000 0.00001 0.00000 2.08873 A79 2.10234 -0.00000 0.00001 -0.00001 -0.00000 2.10234 A80 2.09212 -0.00000 -0.00001 0.00000 -0.00000 2.09212 A81 2.09584 -0.00000 -0.00001 -0.00001 -0.00002 2.09583 A82 2.09321 0.00000 -0.00000 0.00001 0.00001 2.09322 A83 2.09413 0.00000 0.00001 -0.00000 0.00001 2.09414 A84 3.14166 -0.00000 -0.00003 -0.00001 -0.00004 3.14161 A85 3.14099 0.00002 -0.00024 0.00057 0.00033 3.14132 D1 0.00515 0.00000 0.00001 0.00003 0.00004 0.00518 D2 -3.12639 -0.00000 0.00002 -0.00003 -0.00001 -3.12640 D3 -0.00438 0.00000 -0.00000 -0.00002 -0.00002 -0.00441 D4 3.12608 -0.00000 0.00005 -0.00003 0.00002 3.12610 D5 -2.85322 0.00000 0.00014 0.00002 0.00016 -2.85306 D6 -0.76862 0.00000 0.00012 0.00002 0.00014 -0.76847 D7 1.34120 -0.00000 0.00014 0.00001 0.00016 1.34136 D8 3.00646 -0.00000 0.00013 -0.00005 0.00008 3.00654 D9 0.01306 0.00000 -0.00004 0.00012 0.00008 0.01314 D10 -1.01158 0.00000 -0.00011 0.00002 -0.00009 -1.01168 D11 1.06836 -0.00000 -0.00012 0.00002 -0.00009 1.06827 D12 3.13618 0.00000 -0.00014 0.00005 -0.00009 3.13609 D13 1.94769 -0.00000 0.00009 -0.00019 -0.00010 1.94759 D14 -2.25555 -0.00000 0.00009 -0.00019 -0.00010 -2.25565 D15 -0.18773 -0.00000 0.00007 -0.00016 -0.00010 -0.18783 D16 -0.02029 -0.00000 0.00005 -0.00014 -0.00009 -0.02038 D17 3.12982 0.00000 -0.00004 -0.00001 -0.00006 3.12976 D18 -2.99417 0.00000 -0.00014 0.00005 -0.00008 -2.99425 D19 0.15594 0.00000 -0.00023 0.00018 -0.00005 0.15589 D20 -0.00433 -0.00000 -0.00001 -0.00004 -0.00004 -0.00438 D21 3.12682 -0.00000 -0.00002 0.00003 0.00000 3.12682 D22 0.00084 0.00000 0.00000 0.00003 0.00003 0.00087 D23 -3.12773 0.00000 -0.00002 0.00003 0.00000 -3.12772 D24 -0.00197 -0.00000 0.00001 -0.00007 -0.00006 -0.00202 D25 3.13255 -0.00000 0.00002 -0.00005 -0.00002 3.13253 D26 0.01762 0.00000 -0.00004 0.00009 0.00005 0.01767 D27 -3.13294 -0.00000 0.00006 -0.00004 0.00002 -3.13292 D28 -0.00967 -0.00000 0.00002 -0.00001 0.00000 -0.00966 D29 3.13916 -0.00000 0.00001 -0.00003 -0.00003 3.13913 D30 -0.93650 -0.00000 0.00004 -0.00007 -0.00004 -0.93654 D31 1.22124 0.00000 0.00002 -0.00004 -0.00002 1.22122 D32 -3.01181 0.00000 0.00002 -0.00006 -0.00003 -3.01184 D33 -3.00714 -0.00000 0.00003 -0.00010 -0.00006 -3.00721 D34 -0.84940 -0.00000 0.00002 -0.00007 -0.00005 -0.84945 D35 1.20074 -0.00000 0.00002 -0.00008 -0.00006 1.20068 D36 1.16896 -0.00000 0.00004 -0.00006 -0.00003 1.16894 D37 -2.95648 0.00000 0.00003 -0.00004 -0.00001 -2.95649 D38 -0.90634 0.00000 0.00003 -0.00005 -0.00002 -0.90636 D39 1.23640 -0.00000 -0.00003 -0.00003 -0.00005 1.23635 D40 -0.84470 -0.00000 -0.00002 -0.00004 -0.00005 -0.84476 D41 -2.95495 -0.00000 0.00000 -0.00006 -0.00006 -2.95500 D42 -2.98962 0.00000 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-0.00000 0.00001 -0.00004 -0.00003 -3.12174 D61 1.06290 0.00000 0.00001 -0.00003 -0.00002 1.06288 D62 -1.02936 -0.00000 0.00001 -0.00004 -0.00003 -1.02939 D63 1.87850 0.00000 0.00016 0.00020 0.00036 1.87887 D64 -1.25187 0.00000 0.00018 0.00013 0.00031 -1.25156 D65 -2.23839 0.00000 0.00015 0.00022 0.00037 -2.23802 D66 0.91442 0.00000 0.00017 0.00016 0.00033 0.91474 D67 -0.15597 0.00000 0.00018 0.00021 0.00039 -0.15559 D68 2.99684 0.00000 0.00020 0.00014 0.00034 2.99718 D69 -0.00733 -0.00000 0.00003 -0.00001 0.00002 -0.00731 D70 3.12623 0.00000 0.00002 0.00000 0.00002 3.12625 D71 -3.13802 -0.00000 0.00002 -0.00003 -0.00000 -3.13802 D72 -0.00447 -0.00000 0.00001 -0.00001 -0.00000 -0.00447 D73 -3.12844 -0.00000 -0.00003 0.00000 -0.00002 -3.12846 D74 0.01974 -0.00000 -0.00003 -0.00001 -0.00004 0.01970 D75 0.00249 0.00000 -0.00002 0.00001 -0.00000 0.00249 D76 -3.13251 -0.00000 -0.00002 0.00000 -0.00001 -3.13253 D77 3.13663 0.00000 -0.00001 0.00001 0.00001 3.13664 D78 -0.00259 0.00000 -0.00001 0.00001 0.00001 -0.00259 D79 0.00293 0.00000 0.00000 -0.00000 0.00000 0.00293 D80 -3.13630 -0.00000 0.00001 -0.00000 0.00000 -3.13630 D81 0.00083 -0.00000 0.00001 -0.00001 0.00000 0.00084 D82 -3.14084 -0.00000 0.00001 -0.00001 -0.00000 -3.14084 D83 3.13571 0.00000 0.00001 0.00000 0.00002 3.13573 D84 -0.00596 0.00000 0.00001 0.00000 0.00001 -0.00595 D85 0.00303 -0.00000 0.00000 -0.00000 0.00000 0.00303 D86 -3.12625 -0.00000 -0.00005 0.00001 -0.00004 -3.12629 D87 3.13045 -0.00000 0.00003 -0.00000 0.00003 3.13048 D88 0.00117 0.00000 -0.00003 0.00001 -0.00002 0.00116 D89 -2.96597 -0.00000 -0.00045 -0.00006 -0.00051 -2.96649 D90 0.17763 -0.00000 -0.00043 -0.00005 -0.00049 0.17714 D91 0.19032 -0.00000 -0.00048 -0.00006 -0.00054 0.18978 D92 -2.94926 -0.00000 -0.00047 -0.00005 -0.00052 -2.94978 D93 -3.14082 -0.00000 0.00000 -0.00001 -0.00001 -3.14083 D94 0.00072 0.00000 -0.00001 0.00001 0.00000 0.00072 D95 -0.00161 -0.00000 -0.00000 -0.00000 -0.00001 -0.00162 D96 3.13993 0.00000 -0.00001 0.00001 -0.00000 3.13993 D97 3.13902 0.00000 -0.00001 0.00001 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00001 -0.00000 -0.00252 D99 -0.00249 0.00000 -0.00000 0.00001 0.00001 -0.00248 D100 3.13915 0.00000 0.00001 -0.00000 0.00000 3.13916 D101 -3.13166 0.00000 -0.00002 0.00001 -0.00001 -3.13167 D102 0.02263 -0.00000 -0.00005 0.00000 -0.00005 0.02259 D103 0.00794 -0.00000 -0.00003 -0.00000 -0.00003 0.00790 D104 -3.12096 -0.00000 -0.00006 -0.00001 -0.00007 -3.12103 D105 3.13339 -0.00000 0.00001 -0.00001 0.00001 3.13340 D106 -0.00458 -0.00000 0.00001 -0.00000 0.00001 -0.00457 D107 -0.00625 0.00000 0.00002 0.00000 0.00003 -0.00622 D108 3.13897 0.00000 0.00003 0.00000 0.00003 3.13900 D109 -0.00431 0.00000 0.00001 0.00001 0.00002 -0.00429 D110 -3.13958 -0.00000 -0.00000 -0.00001 -0.00001 -3.13959 D111 3.12476 0.00000 0.00004 0.00001 0.00006 3.12482 D112 -0.01051 -0.00000 0.00003 -0.00000 0.00003 -0.01048 D113 0.00097 -0.00000 -0.00000 -0.00001 -0.00001 0.00095 D114 -3.13837 0.00000 -0.00001 0.00001 -0.00001 -3.13837 D115 3.13888 -0.00000 -0.00000 -0.00001 -0.00001 3.13887 D116 -0.00045 0.00000 -0.00001 0.00001 -0.00001 -0.00046 D117 -0.00110 -0.00000 0.00001 -0.00002 -0.00000 -0.00110 D118 -3.13990 -0.00000 0.00001 -0.00003 -0.00002 -3.13992 D119 3.13421 0.00000 0.00003 0.00000 0.00003 3.13423 D120 -0.00460 -0.00000 0.00002 -0.00001 0.00001 -0.00459 D121 0.00276 0.00000 -0.00002 0.00002 -0.00000 0.00276 D122 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14158 D123 -3.14108 0.00000 -0.00001 0.00000 -0.00001 -3.14109 D124 -0.00228 0.00000 -0.00000 0.00001 0.00001 -0.00226 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001761 0.000006 NO RMS Displacement 0.000312 0.000004 NO Predicted change in Energy=-1.111132D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761685 -1.632230 2.627316 2 9 0 -3.562667 -1.017953 1.751483 3 9 0 -6.953607 -0.906791 -1.480850 4 8 0 -0.769953 0.275567 -1.203601 5 7 0 -2.139020 1.986195 0.763843 6 7 0 1.556371 -1.068484 0.257604 7 7 0 -1.855509 2.696667 -0.349513 8 7 0 -3.726304 3.486543 0.631685 9 7 0 8.613795 0.927597 -1.745841 10 6 0 -1.497871 -0.216138 -0.101791 11 6 0 -0.873064 -1.582501 0.305167 12 6 0 -1.381987 0.793814 1.067999 13 6 0 -2.971780 -0.418774 -0.466343 14 6 0 -0.802214 -2.536238 -0.888724 15 6 0 0.489316 -1.405761 0.914320 16 6 0 -3.934364 -0.803479 0.467735 17 6 0 -3.417811 -0.208554 -1.772249 18 6 0 2.655908 -0.963971 1.077980 19 6 0 -5.274502 -0.974130 0.158833 20 6 0 -4.752340 -0.368629 -2.134272 21 6 0 -3.260945 2.459152 1.325341 22 6 0 2.411755 -1.232883 2.402441 23 6 0 -5.660369 -0.749024 -1.156051 24 6 0 3.943078 -0.572066 0.491601 25 6 0 -2.836168 3.584865 -0.383342 26 6 0 5.139738 -0.646161 1.221411 27 6 0 3.982803 -0.108181 -0.832545 28 6 0 6.342681 -0.259975 0.652151 29 6 0 5.180354 0.279157 -1.413653 30 6 0 6.367937 0.206226 -0.671268 31 6 0 7.605706 0.603655 -1.263523 32 1 0 -1.531042 -2.008826 1.069273 33 1 0 -0.331495 1.063906 1.198482 34 1 0 -1.765528 0.383628 2.000796 35 1 0 -0.133703 -2.135275 -1.651997 36 1 0 -1.793939 -2.674866 -1.327284 37 1 0 -0.424421 -3.511252 -0.570189 38 1 0 -0.985449 1.225218 -1.278138 39 1 0 -2.686399 0.082741 -2.517897 40 1 0 -5.988729 -1.269590 0.918655 41 1 0 -5.088786 -0.203492 -3.152066 42 1 0 -3.687007 2.036261 2.224060 43 1 0 3.094997 -1.208095 3.240033 44 1 0 -2.900608 4.328331 -1.165729 45 1 0 5.137451 -1.019528 2.240449 46 1 0 3.057220 -0.054019 -1.395554 47 1 0 7.264446 -0.321631 1.221592 48 1 0 5.203935 0.639794 -2.437049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454710 0.000000 3 F 8.770919 4.686023 0.000000 4 O 4.545496 4.266728 6.301779 0.000000 5 N 4.997962 3.468012 6.048824 2.944729 0.000000 6 N 2.562201 5.332802 8.687238 3.058329 4.821126 7 N 5.869461 4.596409 6.344718 2.787404 1.350818 8 N 7.094112 4.644481 5.846339 4.734834 2.188145 9 N 9.345205 12.817280 15.677347 9.421990 11.092438 10 C 3.815618 2.888064 5.669555 1.409122 2.451666 11 C 2.840291 3.105560 6.373338 2.395711 3.814265 12 C 3.593395 2.916336 6.358588 2.409011 1.444778 13 C 4.998196 2.372112 4.137914 2.423572 2.826787 14 C 3.952917 4.110472 6.391037 2.829564 4.997042 15 C 1.749237 4.155695 7.834725 2.982987 4.293735 16 C 5.234834 1.353575 3.594926 3.737807 3.330649 17 C 6.233074 3.618397 3.615841 2.751161 3.589428 18 C 2.536749 6.255173 9.944529 4.298673 5.638573 19 C 6.554545 2.338554 2.347869 4.869182 4.354402 20 C 7.394178 4.115341 2.358423 4.140113 4.557818 21 C 5.883545 3.516091 5.730623 4.167570 1.340778 22 C 1.712536 6.013623 10.143781 5.040063 5.810080 23 C 7.505778 3.595335 1.342703 4.996820 4.854618 24 C 3.975738 7.623800 11.078825 5.079848 6.603843 25 C 7.016174 5.125545 6.191349 3.986668 2.087533 26 C 4.702792 8.726457 12.394319 6.454047 7.753643 27 C 4.966786 8.027390 10.984677 4.782639 6.664201 28 C 6.077161 9.994948 13.481816 7.370223 8.774794 29 C 6.285497 9.388343 12.191965 5.954015 7.824877 30 C 6.759486 10.294913 13.392452 7.158049 8.808868 31 C 8.184036 11.681285 14.639067 8.382297 10.048946 32 H 2.797485 2.361088 6.092768 3.311143 4.052545 33 H 3.241259 3.883351 7.410454 2.565877 2.075253 34 H 3.292874 2.292660 6.379906 3.357232 2.058585 35 H 4.400829 4.958818 6.931779 2.533384 5.181129 36 H 4.822568 3.918234 5.456358 3.125524 5.120292 37 H 3.893791 4.631985 7.088215 3.854945 5.911126 38 H 5.144906 4.566450 6.340779 0.976643 2.465664 39 H 6.426790 4.495216 4.501522 2.331806 3.833090 40 H 6.972741 2.577343 2.611559 5.841841 5.044240 41 H 8.346890 5.199729 2.600990 4.762178 5.369376 42 H 5.780251 3.093059 5.749660 4.833023 2.128615 43 H 2.449420 6.824692 11.106393 6.073300 6.612862 44 H 7.957881 6.126271 6.628167 4.578866 3.128715 45 H 4.435358 8.713847 12.651263 6.959610 8.010104 46 H 4.893232 7.392963 10.047445 3.846131 5.985514 47 H 6.780828 10.862413 14.484428 8.413667 9.693337 48 H 7.109393 9.856228 12.292765 6.110761 8.122653 6 7 8 9 10 6 N 0.000000 7 N 5.117214 0.000000 8 N 6.985332 2.255333 0.000000 9 N 7.602984 10.709139 12.824932 0.000000 10 C 3.191247 2.945115 4.383348 10.308095 0.000000 11 C 2.483673 4.439041 5.826044 10.025354 1.556582 12 C 3.571952 2.419590 3.596802 10.385146 1.549787 13 C 4.631455 3.311448 4.126315 11.733515 1.531785 14 C 3.005211 5.365023 6.865554 10.069460 2.546776 15 C 1.297551 4.891359 6.464206 8.861613 2.529150 16 C 5.501141 4.152175 4.298193 12.858959 2.570180 17 C 5.440797 3.592392 4.419028 12.085160 2.544927 18 C 1.375835 5.982549 7.793515 6.859185 4.382351 19 C 6.832239 5.042092 4.745325 14.146701 3.860753 20 C 6.783118 4.579632 4.854443 13.434457 3.840025 21 C 6.065543 2.199273 1.324103 12.360715 3.507465 22 C 2.314960 6.420604 7.942564 7.767961 4.752908 23 C 7.360829 5.196177 4.987649 14.384390 4.326871 24 C 2.448991 6.709374 8.678211 5.391728 5.484773 25 C 6.431086 1.323531 1.353621 11.832968 4.039546 26 C 3.734675 7.910485 9.799679 4.832222 6.781861 27 C 2.828105 6.495104 8.631126 4.832498 5.530230 28 C 4.870125 8.772422 10.743429 3.509793 7.876841 29 C 4.212184 7.515325 9.685003 3.509892 6.823855 30 C 5.063483 8.598307 10.693543 2.592096 7.897699 31 C 6.457889 9.732970 11.845561 1.163534 9.213946 32 H 3.327938 4.925433 5.933779 10.930013 2.141547 33 H 2.999396 2.717502 4.208937 9.418378 2.165561 34 H 4.022731 3.298818 3.917549 11.048237 2.202778 35 H 2.764230 5.292329 7.051725 9.268695 2.819075 36 H 4.039420 5.460146 6.747930 11.021518 2.763120 37 H 3.252060 6.374556 7.830457 10.137795 3.497065 38 H 3.752388 1.945382 4.034018 9.615238 1.929734 39 H 5.199021 3.496409 4.752593 11.358004 2.709150 40 H 7.576672 5.867108 5.274630 15.005362 4.724285 41 H 7.518788 5.169073 5.457975 13.820911 4.711582 42 H 6.403078 3.227042 2.154186 12.973010 3.908350 43 H 3.358831 7.255309 8.681777 7.738039 5.765952 44 H 7.142559 2.102562 2.149669 12.020108 4.873585 45 H 4.093679 8.331836 10.072683 5.636202 7.082304 46 H 2.452472 5.726725 7.915900 5.653477 4.738033 47 H 5.836881 9.734068 11.646749 3.490985 8.862318 48 H 4.846038 7.643578 9.862569 3.491095 7.148444 11 12 13 14 15 11 C 0.000000 12 C 2.547113 0.000000 13 C 2.520733 2.520321 0.000000 14 C 1.529709 3.905656 3.060894 0.000000 15 C 1.502792 2.891975 3.854810 2.489377 0.000000 16 C 3.163045 3.070226 1.395374 3.827897 4.486772 17 C 3.560775 3.635427 1.395896 3.611104 4.890460 18 C 3.665169 4.403919 5.861147 4.277681 2.217225 19 C 4.445693 4.370799 2.449856 4.851692 5.829122 20 C 4.740583 4.792191 2.440265 4.674763 6.151789 21 C 4.803924 2.523898 3.402383 5.991775 5.401013 22 C 3.912906 4.503411 6.154279 4.781224 2.437245 23 C 5.074261 5.062737 2.795223 5.183364 6.521991 24 C 4.924527 5.527583 6.982580 5.317994 3.578018 25 C 5.570412 3.465689 4.006795 6.469952 6.135888 26 C 6.153863 6.680565 8.288362 6.582694 4.722047 27 C 5.200717 5.762519 6.971140 5.366097 4.115787 28 C 7.344145 7.807298 9.382720 7.655403 5.970213 29 C 6.562316 7.034756 8.236613 6.632731 5.501295 30 C 7.522305 7.964398 9.362849 7.679809 6.298475 31 C 8.895483 9.287130 10.656644 8.982902 7.708681 32 H 1.094781 2.806601 2.638580 2.154788 2.114130 33 H 2.845132 1.092478 3.455587 4.187963 2.617963 34 H 2.745416 1.088791 2.861061 4.219350 3.076794 35 H 2.163956 4.187619 3.522333 1.090992 2.739768 36 H 2.169370 4.235425 2.686723 1.093193 3.442190 37 H 2.165089 4.704698 4.007897 1.093089 2.733455 38 H 3.225332 2.418204 2.703189 3.785996 3.728787 39 H 3.745784 3.881464 2.131157 3.614333 4.907231 40 H 5.161812 5.049951 3.426965 5.636573 6.479477 41 H 5.623739 5.704729 3.426539 5.379510 7.006866 42 H 4.969493 2.862389 3.711740 6.238526 5.568178 43 H 4.949659 5.363651 7.153043 5.830853 3.498226 44 H 6.419688 4.448433 4.798876 7.183473 6.978394 45 H 6.339444 6.867745 8.570137 6.882714 4.849016 46 H 4.547070 5.147278 6.111081 4.616656 3.709024 47 H 8.285452 8.719439 10.374916 8.627220 6.868198 48 H 7.027678 7.462134 8.476235 6.968379 6.135438 16 17 18 19 20 16 C 0.000000 17 C 2.374508 0.000000 18 C 6.620411 6.751631 0.000000 19 C 1.385826 2.786124 7.983504 0.000000 20 C 2.761996 1.391995 8.096612 2.428501 0.000000 21 C 3.440021 4.091006 6.840184 4.147599 4.710576 22 C 6.648360 7.243006 1.373362 8.011197 8.523670 23 C 2.370389 2.387650 8.613800 1.388700 1.387852 24 C 7.880876 7.709724 1.467732 9.232344 9.085532 25 C 4.603035 4.081348 7.279442 5.198449 4.729438 26 C 9.106706 9.076626 2.508184 10.473444 10.449442 27 C 8.053303 7.460710 2.478534 9.350422 8.835442 28 C 10.293059 10.057215 3.777465 11.649564 11.440081 29 C 9.369621 8.619449 3.758515 10.646477 9.979846 30 C 10.414136 9.856220 4.267129 11.731526 11.230824 31 C 11.753744 11.065099 5.695664 13.054205 12.426779 32 H 2.755115 3.856828 4.315362 3.989108 4.830083 33 H 4.123321 4.468751 3.612670 5.446813 5.718677 34 H 2.909183 4.161320 4.713461 4.189180 5.156134 35 H 4.551040 3.809472 4.075126 5.572718 4.968444 36 H 3.362380 2.986243 5.339812 4.149140 3.836938 37 H 4.552913 4.616616 4.323601 5.521933 5.572550 38 H 3.982435 2.866398 4.858325 5.029712 4.178849 39 H 3.355115 1.084346 6.524276 3.870418 2.149189 40 H 2.154299 3.869933 8.651505 1.083857 3.414784 41 H 3.846510 2.167044 8.857308 3.404472 1.084607 42 H 3.348132 4.591530 7.109674 3.980924 5.090529 43 H 7.567117 8.278811 2.219655 8.921717 9.548222 44 H 5.483824 4.606375 7.994846 5.958685 5.140857 45 H 9.245919 9.484299 2.740890 10.618095 10.833735 46 H 7.274323 6.487820 2.665977 8.525275 7.850726 47 H 11.234492 11.094435 4.655303 12.600811 12.476665 48 H 9.696871 8.688853 4.628167 10.915173 10.011793 21 22 23 24 25 21 C 0.000000 22 C 6.853524 0.000000 23 C 4.712424 8.834941 0.000000 24 C 7.860112 2.536324 9.745372 0.000000 25 C 2.089800 7.649313 5.230276 8.000236 0.000000 26 C 8.956855 3.030011 11.059169 1.403605 9.170163 27 C 7.982453 3.768061 9.669855 1.403613 7.767801 28 C 10.003823 4.411604 12.148332 2.425134 10.005315 29 C 9.138381 4.951160 10.892419 2.425990 8.732346 30 C 10.088484 5.212495 12.075913 2.799633 9.808856 31 C 11.323833 6.617348 13.335293 4.228194 10.894727 32 H 4.798016 4.233802 4.857006 5.688935 5.924763 33 H 3.247227 3.774941 6.101429 4.631205 3.889832 34 H 2.645810 4.497124 5.139880 5.981572 4.132591 35 H 6.304994 4.871565 5.719414 4.864029 6.452349 36 H 5.962103 5.803277 4.322900 6.375224 6.415723 37 H 6.876382 4.698020 5.948805 5.370406 7.497087 38 H 3.671319 5.579419 5.076162 5.536477 3.129498 39 H 4.554988 7.206370 3.375048 7.309981 4.104099 40 H 4.637857 8.530598 2.164074 9.965425 5.932923 41 H 5.520675 9.389906 2.146716 9.746114 5.204976 42 H 1.080769 6.921995 4.803866 8.247605 3.149706 43 H 7.583716 1.081200 9.807789 2.945786 8.442750 44 H 3.135139 8.478215 5.778919 8.578850 1.081213 45 H 9.136285 2.738828 11.322645 2.164536 9.574096 46 H 7.323831 4.028786 8.748528 2.148132 6.999862 47 H 10.887028 5.076751 13.148639 3.409852 10.948011 48 H 9.440330 5.892695 11.027369 3.411063 8.805363 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385738 2.792202 0.000000 29 C 2.793104 1.386307 2.430887 0.000000 30 C 2.411902 2.411168 1.403360 1.402429 0.000000 31 C 3.717249 3.717242 2.451712 2.451565 1.428562 32 H 6.810236 6.134480 8.076385 7.512831 8.386287 33 H 5.732299 4.910400 6.826110 6.149761 7.008137 34 H 7.024999 6.427519 8.244764 7.740456 8.562982 35 H 6.187335 4.661140 7.125265 5.841703 6.979669 36 H 7.660768 6.340614 8.715185 7.574595 8.680281 37 H 6.509873 5.574347 7.606484 6.818515 7.743771 38 H 6.875152 5.163335 7.722260 6.239433 7.448417 39 H 8.704145 6.881505 9.575539 7.946304 9.241553 40 H 11.150027 10.190535 12.375541 11.514630 12.545640 41 H 11.133103 9.363920 12.047976 10.426422 11.729397 42 H 9.279661 8.530383 10.408566 9.744253 10.622328 43 H 2.927724 4.310905 4.259521 5.312008 5.292515 44 H 9.751470 8.196035 10.478341 9.042081 10.155893 45 H 1.085286 3.406913 2.133587 3.878258 3.390378 46 H 3.396472 1.084719 3.876825 2.149194 3.398995 47 H 2.149350 3.877400 1.085226 3.413049 2.159927 48 H 3.878418 2.150596 3.413133 1.085335 2.158903 31 32 33 34 35 31 C 0.000000 32 H 9.785048 0.000000 33 H 8.323008 3.301103 0.000000 34 H 9.925937 2.578091 1.778464 0.000000 35 H 8.218948 3.061676 4.289418 4.727645 0.000000 36 H 9.955205 2.501242 4.743063 4.520100 1.775664 37 H 9.049648 2.483894 4.906006 4.855782 1.774300 38 H 8.613623 4.033243 2.566578 3.473932 3.486855 39 H 10.381341 4.310138 4.507741 4.621376 3.490793 40 H 13.895309 4.521075 6.125993 4.662572 6.452828 41 H 12.859558 5.808311 6.570037 6.159606 5.525835 42 H 11.905501 4.726991 3.640981 2.544233 6.712042 43 H 6.626534 5.172389 4.590290 5.262508 5.934317 44 H 11.147440 6.857878 4.779780 5.184203 7.047724 45 H 4.583102 6.842453 5.944390 7.048220 6.646886 46 H 4.597684 5.563164 4.411595 5.914865 3.818295 47 H 2.673652 8.957145 7.721307 9.090929 8.141218 48 H 2.673382 8.041729 6.636109 8.266408 6.066934 36 37 38 39 40 36 H 0.000000 37 H 1.774349 0.000000 38 H 3.983306 4.821835 0.000000 39 H 3.133439 4.671926 2.394888 0.000000 40 H 4.961381 6.180876 6.006894 4.954197 0.000000 41 H 4.504835 6.274048 4.731829 2.501112 4.303166 42 H 6.196004 7.016209 4.496843 5.225286 4.234460 43 H 6.849343 5.675264 6.556288 8.261026 9.375854 44 H 7.091938 8.242889 3.648257 4.460861 6.724422 45 H 7.969506 6.711393 7.410077 9.223312 11.207209 46 H 5.514277 4.975491 4.241863 5.853846 9.416069 47 H 9.699940 8.514860 8.757977 10.637980 13.290487 48 H 7.822327 7.238421 6.324102 7.910387 11.839857 41 42 43 44 45 41 H 0.000000 42 H 5.990343 0.000000 43 H 10.432759 7.586410 0.000000 44 H 5.410275 4.166854 9.274159 0.000000 45 H 11.589697 9.338585 2.281742 10.237775 0.000000 46 H 8.334572 7.934448 4.777236 7.399562 4.298847 47 H 13.105160 11.247174 4.716379 11.430213 2.459520 48 H 10.351932 10.135329 6.331790 8.994731 4.963542 46 47 48 46 H 0.000000 47 H 4.962038 0.000000 48 H 2.484849 4.307633 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865662 0.0628040 0.0601885 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1736021155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1193438514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000023 -0.000024 -0.000008 Rot= 1.000000 -0.000018 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2510 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2813 2472. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257399 A.U. after 6 cycles NFock= 6 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 -0.000003577 0.000002428 -0.000013462 2 9 -0.000002038 -0.000001184 -0.000003802 3 9 -0.000009373 -0.000000347 0.000001191 4 8 0.000003690 0.000003020 -0.000009136 5 7 0.000002833 0.000001809 0.000011935 6 7 0.000008051 0.000004682 0.000002015 7 7 0.000006213 0.000006871 0.000000982 8 7 0.000004147 -0.000001421 -0.000002646 9 7 -0.000007580 0.000000932 0.000000066 10 6 -0.000009032 -0.000014313 0.000017623 11 6 -0.000000708 0.000012888 -0.000014114 12 6 0.000000984 -0.000003576 -0.000000915 13 6 0.000003334 0.000005960 -0.000017472 14 6 -0.000001379 -0.000004135 0.000000625 15 6 0.000002838 -0.000009068 0.000019867 16 6 -0.000001171 -0.000003699 0.000017456 17 6 0.000005643 0.000001385 0.000006595 18 6 -0.000010283 0.000000979 -0.000008102 19 6 -0.000002378 -0.000000094 0.000000316 20 6 -0.000012259 -0.000001095 0.000003521 21 6 0.000005486 -0.000010545 0.000002106 22 6 0.000005499 -0.000007628 0.000002268 23 6 0.000017381 0.000004304 -0.000000027 24 6 0.000001935 0.000000299 -0.000003628 25 6 -0.000010869 0.000000685 0.000003756 26 6 0.000005839 0.000002385 -0.000005222 27 6 -0.000002066 -0.000000433 -0.000005130 28 6 -0.000008068 -0.000002981 -0.000000490 29 6 0.000001572 -0.000000812 0.000003492 30 6 -0.000000039 0.000003259 -0.000004867 31 6 0.000007506 0.000000144 -0.000008390 32 1 0.000000293 -0.000001423 0.000002423 33 1 -0.000001131 -0.000000161 -0.000001258 34 1 -0.000001307 -0.000002895 0.000000648 35 1 0.000000129 0.000002973 -0.000000805 36 1 -0.000000679 0.000000605 -0.000000664 37 1 -0.000000197 0.000001084 -0.000003045 38 1 -0.000002397 0.000001519 0.000001535 39 1 0.000000060 0.000001414 0.000002169 40 1 0.000001502 -0.000000841 0.000003085 41 1 -0.000000792 0.000002322 0.000002312 42 1 -0.000000216 0.000004075 0.000005563 43 1 0.000002381 -0.000002099 -0.000002726 44 1 -0.000000862 0.000001550 0.000004030 45 1 0.000001272 -0.000001616 -0.000001720 46 1 0.000000118 0.000001211 -0.000001966 47 1 0.000001905 -0.000000702 -0.000002293 48 1 -0.000002213 0.000002285 -0.000003700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019867 RMS 0.000005698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011295 RMS 0.000002423 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= -1.09D-08 DEPred=-1.11D-08 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.47D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00157 0.00296 0.00372 0.00629 0.00668 Eigenvalues --- 0.01011 0.01025 0.01332 0.01516 0.01729 Eigenvalues --- 0.01767 0.01815 0.01887 0.02013 0.02049 Eigenvalues --- 0.02059 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02172 0.02179 0.02195 0.02197 0.02201 Eigenvalues --- 0.02222 0.02228 0.02243 0.02250 0.02262 Eigenvalues --- 0.02423 0.02502 0.02568 0.02598 0.02744 Eigenvalues --- 0.03973 0.04252 0.04941 0.05193 0.05580 Eigenvalues --- 0.05641 0.05683 0.05909 0.06529 0.06681 Eigenvalues --- 0.06994 0.07871 0.08579 0.09217 0.12741 Eigenvalues --- 0.14736 0.15913 0.15959 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16005 Eigenvalues --- 0.16014 0.16071 0.16212 0.16393 0.16922 Eigenvalues --- 0.17366 0.19115 0.20403 0.22008 0.22380 Eigenvalues --- 0.22725 0.23322 0.23533 0.24028 0.24105 Eigenvalues --- 0.24577 0.24689 0.24882 0.24905 0.25004 Eigenvalues --- 0.25151 0.25388 0.25843 0.25913 0.27313 Eigenvalues --- 0.27483 0.29079 0.29353 0.30139 0.31616 Eigenvalues --- 0.32423 0.33124 0.33696 0.34247 0.34452 Eigenvalues --- 0.34469 0.34557 0.34624 0.34824 0.35318 Eigenvalues --- 0.35343 0.35359 0.35420 0.35460 0.35500 Eigenvalues --- 0.35571 0.35886 0.35903 0.36135 0.36235 Eigenvalues --- 0.36822 0.41113 0.41550 0.41680 0.42329 Eigenvalues --- 0.42857 0.43142 0.44882 0.45367 0.46198 Eigenvalues --- 0.46524 0.47084 0.47375 0.47544 0.47875 Eigenvalues --- 0.48062 0.49072 0.49348 0.51784 0.52300 Eigenvalues --- 0.53267 0.54450 0.55285 0.56371 0.60990 Eigenvalues --- 0.62970 0.65132 1.26048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.18404292D-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: 1.83432 -0.83432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031969 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30558 -0.00001 0.00001 -0.00003 -0.00002 3.30556 R2 3.23622 0.00000 -0.00001 0.00001 -0.00000 3.23622 R3 2.55789 -0.00001 0.00000 -0.00001 -0.00001 2.55788 R4 2.53734 0.00001 0.00001 0.00001 0.00002 2.53736 R5 2.66285 0.00001 0.00001 0.00001 0.00002 2.66288 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55268 0.00001 -0.00000 0.00001 0.00001 2.55269 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00001 -0.00000 -0.00002 2.53369 R10 2.45202 0.00000 -0.00001 0.00001 -0.00000 2.45201 R11 2.59995 -0.00001 0.00001 -0.00002 -0.00001 2.59994 R12 2.50111 0.00000 -0.00000 0.00001 0.00000 2.50111 R13 2.50219 0.00000 0.00000 0.00001 0.00001 2.50220 R14 2.55797 -0.00001 0.00000 -0.00001 -0.00001 2.55796 R15 2.19876 -0.00001 -0.00000 -0.00000 -0.00001 2.19876 R16 2.94151 -0.00001 0.00000 -0.00002 -0.00002 2.94150 R17 2.92867 -0.00000 -0.00002 -0.00000 -0.00002 2.92866 R18 2.89465 -0.00000 -0.00002 -0.00001 -0.00002 2.89463 R19 2.89073 0.00000 -0.00000 -0.00000 -0.00001 2.89073 R20 2.83987 0.00000 -0.00000 0.00001 0.00001 2.83987 R21 2.06884 0.00000 0.00001 0.00000 0.00001 2.06885 R22 2.06448 -0.00000 0.00000 -0.00001 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63687 0.00001 -0.00002 0.00002 0.00000 2.63688 R25 2.63786 -0.00001 0.00000 -0.00001 -0.00001 2.63785 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00001 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00001 -0.00000 0.00001 2.61884 R30 2.63049 0.00000 -0.00000 0.00001 0.00001 2.63050 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59528 0.00000 -0.00000 0.00001 0.00001 2.59528 R33 2.77361 0.00000 -0.00001 0.00001 -0.00000 2.77361 R34 2.62426 0.00000 -0.00001 0.00000 -0.00001 2.62425 R35 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62266 -0.00001 0.00000 -0.00001 -0.00001 2.62265 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65243 0.00000 -0.00000 0.00000 0.00000 2.65243 R41 2.65244 0.00000 -0.00001 0.00000 -0.00001 2.65244 R42 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61867 -0.00001 -0.00000 -0.00001 -0.00001 2.61866 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05090 R45 2.61974 -0.00000 0.00001 -0.00000 0.00000 2.61975 R46 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65197 0.00000 -0.00001 0.00000 -0.00000 2.65196 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00001 -0.00000 -0.00001 2.65020 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00001 -0.00000 0.00001 2.69960 A1 1.56204 0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.85980 -0.00000 0.00002 -0.00002 0.00000 1.85980 A3 2.09164 0.00000 -0.00002 0.00001 -0.00001 2.09163 A4 1.91268 -0.00000 0.00001 -0.00001 -0.00000 1.91268 A5 2.26713 -0.00000 0.00001 -0.00001 0.00000 2.26714 A6 1.95538 0.00000 0.00001 -0.00000 0.00001 1.95538 A7 1.79109 -0.00000 -0.00001 0.00001 0.00000 1.79109 A8 1.79064 0.00000 -0.00001 0.00001 0.00000 1.79064 A9 1.87903 0.00000 0.00003 -0.00001 0.00002 1.87905 A10 1.90093 0.00000 0.00002 -0.00001 0.00001 1.90094 A11 1.93599 -0.00000 0.00000 -0.00004 -0.00004 1.93595 A12 1.92270 -0.00000 -0.00003 0.00002 -0.00001 1.92269 A13 1.90957 0.00000 -0.00001 0.00003 0.00002 1.90959 A14 1.91537 0.00000 -0.00000 0.00001 0.00000 1.91537 A15 1.94102 -0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.94618 0.00000 0.00001 0.00002 0.00003 1.94621 A17 1.85778 -0.00000 -0.00002 0.00001 -0.00001 1.85777 A18 1.92591 -0.00000 0.00000 -0.00001 -0.00000 1.92591 A19 1.90686 0.00000 0.00001 -0.00000 0.00000 1.90687 A20 1.88362 -0.00000 -0.00000 -0.00002 -0.00002 1.88360 A21 1.91744 0.00000 0.00000 -0.00001 -0.00001 1.91743 A22 1.90175 -0.00000 -0.00000 -0.00001 -0.00001 1.90174 A23 1.88252 0.00000 -0.00000 0.00001 0.00001 1.88253 A24 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00001 1.95499 A26 1.90661 0.00000 0.00000 0.00001 0.00002 1.90663 A27 2.14234 -0.00000 -0.00001 0.00000 -0.00001 2.14233 A28 2.10619 -0.00000 0.00001 -0.00001 -0.00000 2.10619 A29 2.03460 0.00000 0.00000 0.00001 0.00001 2.03461 A30 1.92332 -0.00000 -0.00001 -0.00001 -0.00002 1.92330 A31 1.92853 0.00000 0.00001 -0.00000 0.00001 1.92854 A32 1.92272 0.00000 0.00002 0.00000 0.00002 1.92274 A33 1.89845 0.00000 -0.00001 0.00000 -0.00000 1.89844 A34 1.89644 0.00000 -0.00001 0.00000 -0.00000 1.89643 A35 1.89371 -0.00000 -0.00000 0.00000 -0.00000 1.89371 A36 1.98367 0.00000 -0.00000 0.00001 0.00000 1.98367 A37 2.12103 0.00001 -0.00002 0.00001 -0.00000 2.12102 A38 2.17845 -0.00001 0.00002 -0.00002 0.00000 2.17845 A39 2.08189 0.00000 -0.00001 0.00002 0.00001 2.08189 A40 2.04591 0.00000 0.00001 -0.00000 0.00000 2.04592 A41 2.15536 -0.00000 0.00000 -0.00001 -0.00001 2.15535 A42 2.13215 -0.00000 -0.00001 -0.00000 -0.00001 2.13214 A43 2.05810 -0.00000 0.00001 -0.00000 0.00000 2.05810 A44 2.09292 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00214 0.00000 -0.00001 0.00000 -0.00001 2.00213 A46 2.07479 -0.00000 -0.00001 -0.00000 -0.00002 2.07477 A47 2.20617 0.00000 0.00002 0.00000 0.00003 2.20620 A48 2.04856 -0.00000 -0.00001 0.00000 -0.00001 2.04855 A49 2.11128 -0.00000 -0.00001 -0.00000 -0.00002 2.11126 A50 2.12335 0.00000 0.00002 0.00000 0.00002 2.12337 A51 2.06629 -0.00000 0.00000 -0.00001 -0.00001 2.06628 A52 2.12227 0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09463 0.00000 0.00000 0.00001 0.00001 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 0.00000 1.92666 A55 2.14134 0.00001 0.00000 0.00002 0.00002 2.14136 A56 2.21515 -0.00000 -0.00000 -0.00002 -0.00002 2.21513 A57 1.92153 -0.00000 0.00001 -0.00001 -0.00000 1.92153 A58 2.10889 0.00000 -0.00001 0.00000 -0.00001 2.10888 A59 2.25270 0.00000 0.00000 0.00000 0.00001 2.25270 A60 2.06874 -0.00000 0.00000 -0.00001 -0.00000 2.06874 A61 2.08503 -0.00000 -0.00001 -0.00000 -0.00001 2.08502 A62 2.12941 0.00000 0.00000 0.00001 0.00002 2.12943 A63 2.12452 -0.00000 0.00001 0.00000 0.00001 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 0.00000 2.08285 A65 2.07583 -0.00000 -0.00001 -0.00000 -0.00001 2.07581 A66 2.00350 -0.00000 0.00001 -0.00001 -0.00000 2.00350 A67 2.12246 0.00000 0.00001 0.00000 0.00001 2.12247 A68 2.15720 0.00000 -0.00002 0.00001 -0.00001 2.15719 A69 2.10806 0.00000 0.00001 0.00000 0.00001 2.10807 A70 2.09969 -0.00000 0.00001 0.00000 0.00001 2.09970 A71 2.07536 -0.00000 -0.00001 -0.00000 -0.00002 2.07535 A72 2.10858 -0.00000 0.00001 -0.00000 0.00001 2.10859 A73 2.07374 0.00000 0.00000 0.00001 0.00001 2.07374 A74 2.10086 -0.00000 -0.00001 -0.00000 -0.00001 2.10085 A75 2.08932 0.00000 0.00001 0.00000 0.00001 2.08933 A76 2.10127 -0.00000 -0.00001 -0.00000 -0.00001 2.10126 A77 2.09257 -0.00000 -0.00000 0.00000 0.00000 2.09257 A78 2.08873 0.00000 0.00000 0.00001 0.00001 2.08873 A79 2.10234 -0.00000 -0.00000 -0.00001 -0.00001 2.10233 A80 2.09212 0.00000 -0.00000 0.00000 0.00000 2.09212 A81 2.09583 -0.00000 -0.00001 -0.00000 -0.00002 2.09581 A82 2.09322 0.00000 0.00001 0.00001 0.00001 2.09323 A83 2.09414 -0.00000 0.00001 -0.00000 0.00000 2.09414 A84 3.14161 0.00000 -0.00004 0.00001 -0.00002 3.14159 A85 3.14132 -0.00000 0.00028 -0.00035 -0.00007 3.14125 D1 0.00518 -0.00000 0.00003 -0.00011 -0.00008 0.00510 D2 -3.12640 -0.00000 -0.00001 -0.00007 -0.00008 -3.12647 D3 -0.00441 0.00000 -0.00002 0.00012 0.00010 -0.00430 D4 3.12610 0.00000 0.00002 0.00004 0.00006 3.12615 D5 -2.85306 -0.00000 0.00013 -0.00003 0.00010 -2.85296 D6 -0.76847 -0.00000 0.00012 -0.00002 0.00011 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3.13253 0.00000 -0.00002 0.00002 0.00000 3.13253 D26 0.01767 -0.00000 0.00004 -0.00004 0.00000 0.01767 D27 -3.13292 -0.00000 0.00001 -0.00000 0.00001 -3.13291 D28 -0.00966 -0.00000 0.00000 -0.00005 -0.00005 -0.00971 D29 3.13913 0.00000 -0.00002 0.00004 0.00002 3.13915 D30 -0.93654 0.00000 -0.00003 0.00010 0.00007 -0.93647 D31 1.22122 0.00000 -0.00002 0.00010 0.00008 1.22131 D32 -3.01184 0.00000 -0.00003 0.00010 0.00007 -3.01177 D33 -3.00721 0.00000 -0.00005 0.00010 0.00005 -3.00715 D34 -0.84945 0.00000 -0.00004 0.00011 0.00007 -0.84938 D35 1.20068 0.00000 -0.00005 0.00010 0.00005 1.20073 D36 1.16894 -0.00000 -0.00002 0.00006 0.00004 1.16898 D37 -2.95649 -0.00000 -0.00001 0.00007 0.00006 -2.95643 D38 -0.90636 -0.00000 -0.00002 0.00006 0.00004 -0.90632 D39 1.23635 -0.00000 -0.00004 -0.00001 -0.00006 1.23629 D40 -0.84476 -0.00000 -0.00004 0.00000 -0.00004 -0.84480 D41 -2.95500 -0.00000 -0.00005 -0.00001 -0.00006 -2.95506 D42 -2.98964 -0.00000 -0.00002 -0.00002 -0.00003 -2.98967 D43 1.21245 -0.00000 -0.00002 0.00000 -0.00002 1.21243 D44 -0.89780 -0.00000 -0.00002 -0.00002 -0.00004 -0.89784 D45 -0.88608 0.00000 -0.00006 0.00004 -0.00002 -0.88610 D46 -2.96718 0.00000 -0.00006 0.00006 -0.00000 -2.96718 D47 1.20576 0.00000 -0.00006 0.00004 -0.00002 1.20574 D48 -3.05705 0.00000 -0.00003 0.00003 -0.00000 -3.05705 D49 0.07323 -0.00000 -0.00001 0.00000 -0.00001 0.07322 D50 1.15572 0.00000 -0.00006 0.00004 -0.00001 1.15571 D51 -1.99718 0.00000 -0.00004 0.00002 -0.00002 -1.99720 D52 -0.95577 -0.00000 -0.00000 -0.00001 -0.00001 -0.95579 D53 2.17451 -0.00000 0.00001 -0.00003 -0.00002 2.17449 D54 1.11580 0.00000 -0.00001 -0.00003 -0.00003 1.11577 D55 -0.98276 0.00000 0.00001 -0.00003 -0.00002 -0.98278 D56 -3.07504 0.00000 -0.00001 -0.00003 -0.00004 -3.07508 D57 -1.05347 -0.00000 -0.00002 -0.00005 -0.00007 -1.05354 D58 3.13116 -0.00000 -0.00001 -0.00005 -0.00006 3.13110 D59 1.03888 -0.00000 -0.00003 -0.00005 -0.00007 1.03880 D60 -3.12174 0.00000 -0.00002 -0.00002 -0.00005 -3.12179 D61 1.06288 0.00000 -0.00001 -0.00002 -0.00003 1.06285 D62 -1.02939 0.00000 -0.00003 -0.00002 -0.00005 -1.02944 D63 1.87887 0.00000 0.00030 0.00001 0.00031 1.87918 D64 -1.25156 0.00000 0.00026 0.00006 0.00032 -1.25124 D65 -2.23802 0.00000 0.00031 0.00002 0.00033 -2.23769 D66 0.91474 0.00000 0.00027 0.00007 0.00034 0.91508 D67 -0.15559 0.00000 0.00032 -0.00000 0.00032 -0.15527 D68 2.99718 0.00000 0.00028 0.00005 0.00033 2.99750 D69 -0.00731 -0.00000 0.00001 -0.00002 -0.00001 -0.00732 D70 3.12625 -0.00000 0.00002 -0.00002 0.00000 3.12625 D71 -3.13802 -0.00000 -0.00000 0.00000 -0.00000 -3.13803 D72 -0.00447 -0.00000 -0.00000 0.00001 0.00001 -0.00446 D73 -3.12846 0.00000 -0.00002 0.00002 0.00000 -3.12846 D74 0.01970 0.00000 -0.00003 0.00003 -0.00000 0.01970 D75 0.00249 0.00000 -0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 0.00000 -0.00001 0.00000 -0.00001 -3.13254 D77 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D78 -0.00259 0.00000 0.00001 0.00000 0.00001 -0.00258 D79 0.00293 -0.00000 0.00000 -0.00001 -0.00001 0.00292 D80 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13630 D81 0.00084 -0.00000 0.00000 -0.00001 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13573 -0.00000 0.00001 -0.00001 0.00000 3.13573 D84 -0.00595 -0.00000 0.00001 -0.00001 0.00000 -0.00595 D85 0.00303 -0.00000 0.00000 -0.00011 -0.00011 0.00293 D86 -3.12629 -0.00000 -0.00004 -0.00002 -0.00006 -3.12635 D87 3.13048 -0.00000 0.00002 -0.00007 -0.00004 3.13044 D88 0.00116 0.00000 -0.00001 0.00002 0.00001 0.00117 D89 -2.96649 -0.00000 -0.00043 -0.00007 -0.00050 -2.96698 D90 0.17714 -0.00000 -0.00041 -0.00009 -0.00049 0.17665 D91 0.18978 -0.00000 -0.00045 -0.00011 -0.00056 0.18921 D92 -2.94978 -0.00000 -0.00043 -0.00013 -0.00056 -2.95034 D93 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 0.00000 -0.00001 0.00000 -0.00000 -0.00162 D96 3.13993 0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00252 0.00000 -0.00000 0.00001 0.00000 -0.00252 D99 -0.00248 0.00000 0.00001 -0.00000 0.00001 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00001 3.13916 D101 -3.13167 -0.00000 -0.00001 -0.00001 -0.00002 -3.13169 D102 0.02259 -0.00000 -0.00004 -0.00001 -0.00005 0.02254 D103 0.00790 -0.00000 -0.00003 0.00001 -0.00002 0.00788 D104 -3.12103 -0.00000 -0.00006 0.00001 -0.00005 -3.12108 D105 3.13340 0.00000 0.00001 0.00001 0.00002 3.13342 D106 -0.00457 0.00000 0.00001 0.00001 0.00002 -0.00455 D107 -0.00622 -0.00000 0.00002 -0.00001 0.00002 -0.00620 D108 3.13900 0.00000 0.00003 -0.00001 0.00002 3.13902 D109 -0.00429 0.00000 0.00002 -0.00001 0.00001 -0.00428 D110 -3.13959 -0.00000 -0.00001 -0.00000 -0.00001 -3.13960 D111 3.12482 0.00000 0.00005 -0.00000 0.00004 3.12486 D112 -0.01048 0.00000 0.00002 -0.00000 0.00002 -0.01046 D113 0.00095 0.00000 -0.00001 0.00001 -0.00000 0.00095 D114 -3.13837 0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13887 0.00000 -0.00001 0.00001 -0.00000 3.13887 D116 -0.00046 0.00000 -0.00001 0.00000 -0.00001 -0.00046 D117 -0.00110 -0.00000 -0.00000 0.00001 0.00000 -0.00110 D118 -3.13992 0.00000 -0.00002 0.00002 -0.00000 -3.13993 D119 3.13423 0.00000 0.00002 0.00000 0.00002 3.13425 D120 -0.00459 0.00000 0.00001 0.00001 0.00002 -0.00457 D121 0.00276 -0.00000 -0.00000 -0.00001 -0.00001 0.00275 D122 3.14158 -0.00000 0.00001 -0.00002 -0.00000 3.14158 D123 -3.14109 -0.00000 -0.00001 -0.00000 -0.00001 -3.14109 D124 -0.00226 -0.00000 0.00001 -0.00001 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001920 0.000006 NO RMS Displacement 0.000320 0.000004 NO Predicted change in Energy=-6.159943D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761704 -1.632949 2.627199 2 9 0 -3.562587 -1.017862 1.751554 3 9 0 -6.953698 -0.906461 -1.480600 4 8 0 -0.769981 0.275384 -1.203739 5 7 0 -2.138736 1.986174 0.763730 6 7 0 1.556292 -1.068491 0.257633 7 7 0 -1.855165 2.696579 -0.349659 8 7 0 -3.725960 3.486571 0.631437 9 7 0 8.613542 0.928316 -1.745670 10 6 0 -1.497847 -0.216243 -0.101843 11 6 0 -0.873123 -1.582630 0.305127 12 6 0 -1.381810 0.793727 1.067906 13 6 0 -2.971779 -0.418759 -0.466315 14 6 0 -0.802348 -2.536390 -0.888747 15 6 0 0.489275 -1.406005 0.914286 16 6 0 -3.934338 -0.803370 0.467830 17 6 0 -3.417856 -0.208516 -1.772196 18 6 0 2.655860 -0.964202 1.077989 19 6 0 -5.274511 -0.973916 0.158998 20 6 0 -4.752421 -0.368483 -2.134143 21 6 0 -3.260641 2.459214 1.325179 22 6 0 2.411777 -1.233596 2.402369 23 6 0 -5.660419 -0.748793 -1.155865 24 6 0 3.942983 -0.572088 0.491648 25 6 0 -2.835821 3.584779 -0.383593 26 6 0 5.139615 -0.645811 1.221543 27 6 0 3.982703 -0.108372 -0.832553 28 6 0 6.342511 -0.259455 0.652306 29 6 0 5.180214 0.279140 -1.413637 30 6 0 6.367767 0.206564 -0.671175 31 6 0 7.605492 0.604172 -1.263413 32 1 0 -1.531127 -2.008895 1.069250 33 1 0 -0.331289 1.063726 1.198326 34 1 0 -1.765362 0.383604 2.000729 35 1 0 -0.133845 -2.135445 -1.652038 36 1 0 -1.794089 -2.674989 -1.327285 37 1 0 -0.424575 -3.511417 -0.570227 38 1 0 -0.985347 1.225068 -1.278230 39 1 0 -2.686459 0.082713 -2.517884 40 1 0 -5.988707 -1.269309 0.918874 41 1 0 -5.088907 -0.203326 -3.151920 42 1 0 -3.686744 2.036422 2.223926 43 1 0 3.095059 -1.209111 3.239937 44 1 0 -2.900230 4.328202 -1.166024 45 1 0 5.137352 -1.018995 2.240649 46 1 0 3.057152 -0.054472 -1.395640 47 1 0 7.264246 -0.320824 1.221831 48 1 0 5.203775 0.639641 -2.437081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454726 0.000000 3 F 8.770931 4.686028 0.000000 4 O 4.545754 4.266719 6.301727 0.000000 5 N 4.998312 3.468051 6.048819 2.944695 0.000000 6 N 2.562191 5.332662 8.687211 3.058293 4.820824 7 N 5.869795 4.596461 6.344759 2.787340 1.350823 8 N 7.094482 4.644488 5.846171 4.734702 2.188144 9 N 9.345235 12.817032 15.677233 9.421810 11.091782 10 C 3.815795 2.888048 5.669540 1.409135 2.451652 11 C 2.840283 3.105533 6.373337 2.395731 3.814244 12 C 3.593717 2.916336 6.358573 2.409021 1.444780 13 C 4.998297 2.372113 4.137911 2.423539 2.826777 14 C 3.952763 4.110478 6.391093 2.829548 4.997019 15 C 1.749226 4.155630 7.834722 2.983089 4.293715 16 C 5.234872 1.353570 3.594933 3.737781 3.330659 17 C 6.233169 3.618397 3.615845 2.751098 3.589391 18 C 2.536750 6.255051 9.944512 4.298749 5.638407 19 C 6.554558 2.338557 2.347872 4.869147 4.354413 20 C 7.394243 4.115342 2.358424 4.140054 4.557787 21 C 5.883903 3.516109 5.730518 4.167485 1.340770 22 C 1.712534 6.013579 10.143796 5.040300 5.810270 23 C 7.505795 3.595327 1.342715 4.996760 4.854599 24 C 3.975744 7.623626 11.078774 5.079821 6.603487 25 C 7.016534 5.125558 6.191249 3.986531 2.087538 26 C 4.702810 8.726263 12.394263 6.453985 7.753150 27 C 4.966795 8.027216 10.984616 4.782579 6.663878 28 C 6.077178 9.994724 13.481732 7.370109 8.774214 29 C 6.285512 9.388142 12.191881 5.953897 7.824444 30 C 6.759513 10.294696 13.392364 7.157919 8.808324 31 C 8.184071 11.681054 14.638962 8.382137 10.048345 32 H 2.797430 2.361041 6.092731 3.311155 4.052543 33 H 3.241661 3.883344 7.410437 2.565901 2.075247 34 H 3.293177 2.292644 6.379871 3.357247 2.058593 35 H 4.400725 4.958801 6.931825 2.533326 5.181049 36 H 4.822434 3.918278 5.456442 3.125502 5.120309 37 H 3.893511 4.632020 7.088302 3.854933 5.911116 38 H 5.145175 4.566453 6.340787 0.976643 2.465601 39 H 6.426913 4.495216 4.501528 2.331735 3.833035 40 H 6.972708 2.577332 2.611578 5.841803 5.044255 41 H 8.346957 5.199729 2.600992 4.762110 5.369332 42 H 5.780623 3.093089 5.749526 4.832975 2.128621 43 H 2.449415 6.824669 11.106421 6.073592 6.613173 44 H 7.958242 6.126285 6.628066 4.578724 3.128724 45 H 4.435387 8.713676 12.651239 6.959584 8.009606 46 H 4.893250 7.392827 10.047399 3.846112 5.985346 47 H 6.780839 10.862172 14.484337 8.413540 9.692686 48 H 7.109401 9.856018 12.292658 6.110612 8.122242 6 7 8 9 10 6 N 0.000000 7 N 5.116893 0.000000 8 N 6.985020 2.255330 0.000000 9 N 7.602976 10.708380 12.824142 0.000000 10 C 3.191131 2.945102 4.383266 10.307879 0.000000 11 C 2.483677 4.439007 5.825973 10.025339 1.556572 12 C 3.571672 2.419587 3.596798 10.384671 1.549779 13 C 4.631379 3.311460 4.126191 11.733329 1.531772 14 C 3.005345 5.364979 6.865459 10.069632 2.546766 15 C 1.297549 4.891334 6.464171 8.861610 2.529170 16 C 5.501044 4.152215 4.298113 12.858756 2.570162 17 C 5.440764 3.592380 4.418829 12.085016 2.544911 18 C 1.375831 5.982377 7.793357 6.859201 4.382320 19 C 6.832170 5.042142 4.745224 14.146528 3.860738 20 C 6.783101 4.579638 4.854225 13.434342 3.840009 21 C 6.065245 2.199270 1.324108 12.360016 3.507408 22 C 2.314953 6.420804 7.942795 7.768010 4.753025 23 C 7.360781 5.196202 4.987473 14.384245 4.326843 24 C 2.448974 6.708987 8.677842 5.391746 5.484660 25 C 6.430766 1.323533 1.353617 11.832158 4.039472 26 C 3.734700 7.909942 9.799145 4.832224 6.781725 27 C 2.828040 6.494739 8.630781 4.832511 5.530100 28 C 4.870134 8.771771 10.742777 3.509796 7.876664 29 C 4.212133 7.514826 9.684517 3.509903 6.823687 30 C 5.063471 8.597683 10.692922 2.592098 7.897518 31 C 6.457880 9.732273 11.844851 1.163531 9.213746 32 H 3.327948 4.925422 5.933727 10.930018 2.141533 33 H 2.999035 2.717474 4.208959 9.417826 2.165552 34 H 4.022480 3.298824 3.917564 11.047799 2.202769 35 H 2.764381 5.292220 7.051568 9.268882 2.819032 36 H 4.039537 5.460149 6.747854 11.021689 2.763132 37 H 3.252241 6.374516 7.830388 10.138069 3.497066 38 H 3.752229 1.945294 4.033879 9.614844 1.929747 39 H 5.199010 3.496362 4.752371 11.357877 2.709138 40 H 7.576581 5.867164 5.274565 15.005167 4.724260 41 H 7.518792 5.169063 5.457724 13.820827 4.711566 42 H 6.402829 3.227047 2.154180 12.972379 3.908321 43 H 3.358826 7.255641 8.682166 7.738122 5.766113 44 H 7.142246 2.102572 2.149659 12.019241 4.873514 45 H 4.093750 8.331295 10.072139 5.636192 7.082199 46 H 2.452372 5.726535 7.915720 5.653482 4.737942 47 H 5.836901 9.733342 11.646005 3.490991 8.862128 48 H 4.845961 7.643098 9.862098 3.491116 7.148259 11 12 13 14 15 11 C 0.000000 12 C 2.547090 0.000000 13 C 2.520729 2.520308 0.000000 14 C 1.529706 3.905629 3.060921 0.000000 15 C 1.502797 2.891950 3.854815 2.489374 0.000000 16 C 3.163030 3.070212 1.395375 3.827926 4.486740 17 C 3.560776 3.635402 1.395891 3.611144 4.890484 18 C 3.665173 4.403771 5.861118 4.277736 2.217224 19 C 4.445684 4.370788 2.449856 4.851735 5.829098 20 C 4.740585 4.792167 2.440260 4.674816 6.151808 21 C 4.803879 2.523895 3.402297 5.991722 5.400983 22 C 3.912904 4.503569 6.154346 4.781142 2.437239 23 C 5.074247 5.062708 2.795208 5.183407 6.521977 24 C 4.924516 5.527291 6.982488 5.318096 3.578008 25 C 5.570336 3.465685 4.006700 6.469846 6.135852 26 C 6.153899 6.680185 8.288252 6.582898 4.722073 27 C 5.200654 5.762251 6.971032 5.366111 4.115743 28 C 7.344161 7.806860 9.382574 7.655605 5.970225 29 C 6.562257 7.034416 8.236471 6.632780 5.501259 30 C 7.522291 7.963988 9.362697 7.679953 6.298471 31 C 8.895467 9.286689 10.656473 8.983055 7.708680 32 H 1.094786 2.806596 2.638554 2.154790 2.114123 33 H 2.845099 1.092476 3.455571 4.187911 2.617933 34 H 2.745403 1.088794 2.861038 4.219340 3.076759 35 H 2.163939 4.187548 3.522332 1.090994 2.739777 36 H 2.169377 4.235434 2.686781 1.093196 3.442196 37 H 2.165100 4.704683 4.007940 1.093090 2.733434 38 H 3.225334 2.418179 2.703199 3.785995 3.728831 39 H 3.745791 3.881435 2.131154 3.614369 4.907276 40 H 5.161789 5.049933 3.426958 5.636604 6.479426 41 H 5.623744 5.704701 3.426532 5.379566 7.006895 42 H 4.969486 2.862411 3.711669 6.238516 5.568177 43 H 4.949656 5.363901 7.153144 5.830736 3.498218 44 H 6.419609 4.448433 4.798786 7.183357 6.978364 45 H 6.339538 6.867369 8.570060 6.882997 4.849087 46 H 4.546969 5.147123 6.111002 4.616557 3.708961 47 H 8.285485 8.718956 10.374759 8.627468 6.868219 48 H 7.027580 7.461810 8.476073 6.968359 6.135376 16 17 18 19 20 16 C 0.000000 17 C 2.374515 0.000000 18 C 6.620338 6.751640 0.000000 19 C 1.385831 2.786130 7.983447 0.000000 20 C 2.762001 1.391999 8.096623 2.428503 0.000000 21 C 3.439966 4.090872 6.840020 4.147533 4.710434 22 C 6.648362 7.243093 1.373365 8.011191 8.523738 23 C 2.370384 2.387646 8.613768 1.388694 1.387849 24 C 7.880752 7.709677 1.467731 9.232244 9.085499 25 C 4.602989 4.081185 7.279287 5.198395 4.729277 26 C 9.106566 9.076564 2.508191 10.473332 10.449398 27 C 8.053171 7.460646 2.478534 9.350314 8.835394 28 C 10.292886 10.057115 3.777469 11.649421 11.440005 29 C 9.369461 8.619349 3.758518 10.646342 9.979768 30 C 10.413965 9.856112 4.267144 11.731383 11.230740 31 C 11.753555 11.064968 5.695684 13.054046 12.426675 32 H 2.755071 3.856802 4.315359 3.989067 4.830053 33 H 4.123303 4.468724 3.612483 5.446800 5.718652 34 H 2.909149 4.161287 4.713304 4.189148 5.156097 35 H 4.551045 3.809491 4.075207 5.572742 4.968483 36 H 3.362449 2.986311 5.339868 4.149219 3.837019 37 H 4.552969 4.616667 4.323656 5.522007 5.572623 38 H 3.982440 2.866403 4.858298 5.029720 4.178856 39 H 3.355120 1.084346 6.524317 3.870424 2.149194 40 H 2.154292 3.869937 8.651414 1.083856 3.414792 41 H 3.846514 2.167044 8.857341 3.404474 1.084606 42 H 3.348073 4.591409 7.109539 3.980837 5.090383 43 H 7.567141 8.278932 2.219661 8.921726 9.548316 44 H 5.483783 4.606212 7.994703 5.958636 5.140692 45 H 9.245807 9.484270 2.740909 10.618013 10.833724 46 H 7.274221 6.487776 2.665986 8.525191 7.850695 47 H 11.234306 11.094327 4.655302 12.600657 12.476582 48 H 9.696695 8.688726 4.628163 10.915021 10.011689 21 22 23 24 25 21 C 0.000000 22 C 6.853723 0.000000 23 C 4.712305 8.834954 0.000000 24 C 7.859757 2.536344 9.745299 0.000000 25 C 2.089802 7.649550 5.230162 7.999862 0.000000 26 C 8.956352 3.030007 11.059087 1.403606 9.169621 27 C 7.982127 3.768111 9.669771 1.403610 7.767445 28 C 10.003223 4.411614 12.148220 2.425136 10.004650 29 C 9.137936 4.951213 10.892309 2.425992 8.731841 30 C 10.087919 5.212541 12.075797 2.799649 9.808215 31 C 11.323200 6.617403 13.335159 4.228215 10.893995 32 H 4.797991 4.233768 4.856958 5.688930 5.924708 33 H 3.247243 3.775158 6.101398 4.630840 3.889841 34 H 2.645824 4.497237 5.139833 5.981294 4.132602 35 H 6.304885 4.871524 5.719441 4.864155 6.452178 36 H 5.962079 5.803210 4.322976 6.375321 6.415641 37 H 6.876356 4.697839 5.948876 5.370549 7.496996 38 H 3.671215 5.579632 5.076159 5.536306 3.129355 39 H 4.554842 7.206496 3.375046 7.309963 4.103897 40 H 4.637813 8.530544 2.164082 9.965296 5.932898 41 H 5.520516 9.389987 2.146718 9.746108 5.204783 42 H 1.080770 6.922198 4.803727 8.247294 3.149704 43 H 7.584051 1.081200 9.807821 2.945822 8.443145 44 H 3.135140 8.478470 5.778808 8.578478 1.081214 45 H 9.135771 2.738789 11.322595 2.164543 9.573551 46 H 7.323659 4.028860 8.748463 2.148134 6.999680 47 H 10.886346 5.076738 13.148519 3.409851 10.947259 48 H 9.439904 5.892754 11.027237 3.411061 8.804871 26 27 28 29 30 26 C 0.000000 27 C 2.417974 0.000000 28 C 1.385734 2.792190 0.000000 29 C 2.793090 1.386310 2.430872 0.000000 30 C 2.411904 2.411173 1.403358 1.402426 0.000000 31 C 3.717259 3.717251 2.451724 2.451569 1.428567 32 H 6.810286 6.134425 8.076421 7.512784 8.386290 33 H 5.731828 4.910072 6.825581 6.149356 7.007646 34 H 7.024638 6.427269 8.244354 7.740144 8.562604 35 H 6.187557 4.661175 7.125485 5.841770 6.979832 36 H 7.660963 6.340632 8.715380 7.574645 8.680422 37 H 6.510173 5.574373 7.606793 6.818601 7.743996 38 H 6.874898 5.163160 7.721936 6.239171 7.448097 39 H 8.704109 6.881467 9.575463 7.946225 9.241465 40 H 11.149885 10.190403 12.375371 11.514473 12.545474 41 H 11.133088 9.363899 12.047930 10.426372 11.729343 42 H 9.279212 8.530102 10.408026 9.743862 10.621826 43 H 2.927701 4.311000 4.259534 5.312110 5.292594 44 H 9.750918 8.195680 10.477652 9.041559 10.155223 45 H 1.085288 3.406908 2.133576 3.878247 3.390374 46 H 3.396466 1.084720 3.876814 2.149189 3.398994 47 H 2.149342 3.877389 1.085228 3.413039 2.159927 48 H 3.878406 2.150593 3.413122 1.085336 2.158902 31 32 33 34 35 31 C 0.000000 32 H 9.785053 0.000000 33 H 8.322490 3.301101 0.000000 34 H 9.925532 2.578095 1.778477 0.000000 35 H 8.219116 3.061670 4.289319 4.727597 0.000000 36 H 9.955356 2.501241 4.743046 4.520121 1.775664 37 H 9.049893 2.483932 4.905957 4.855792 1.774299 38 H 8.613260 4.033243 2.566544 3.473911 3.486810 39 H 10.381227 4.310121 4.507708 4.621345 3.490810 40 H 13.895128 4.521020 6.125971 4.662530 6.452844 41 H 12.859482 5.808283 6.570007 6.159565 5.525882 42 H 11.904935 4.727002 3.641027 2.544275 6.711979 43 H 6.626626 5.172343 4.590623 5.262705 5.934251 44 H 11.146663 6.857819 4.779792 5.184216 7.047541 45 H 4.583104 6.842565 5.943921 7.047858 6.647179 46 H 4.597684 5.563071 4.411412 5.914716 3.818200 47 H 2.673669 8.957201 7.720730 9.090473 8.141481 48 H 2.673387 8.041642 6.635734 8.266110 6.066925 36 37 38 39 40 36 H 0.000000 37 H 1.774350 0.000000 38 H 3.983330 4.821828 0.000000 39 H 3.133492 4.671966 2.394891 0.000000 40 H 4.961450 6.180942 6.006895 4.954201 0.000000 41 H 4.504912 6.274122 4.731832 2.501115 4.303176 42 H 6.196017 7.016235 4.496769 5.225162 4.234389 43 H 6.849240 5.675014 6.556582 8.261190 9.375807 44 H 7.091843 8.242783 3.648123 4.460650 6.724404 45 H 7.969777 6.711797 7.409843 9.223309 11.207093 46 H 5.514193 4.975359 4.241793 5.853829 9.415963 47 H 9.700181 8.515240 8.757618 10.637896 13.290303 48 H 7.822310 7.238422 6.323835 7.910278 11.839687 41 42 43 44 45 41 H 0.000000 42 H 5.990180 0.000000 43 H 10.432868 7.586739 0.000000 44 H 5.410068 4.166848 9.274579 0.000000 45 H 11.589715 9.338122 2.281596 10.237219 0.000000 46 H 8.334564 7.934307 4.777364 7.399388 4.298853 47 H 13.105109 11.246554 4.716346 11.429430 2.459494 48 H 10.351855 10.134955 6.331911 8.994219 4.963531 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.484831 4.307629 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865575 0.0628076 0.0601893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1854706070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1312122977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000008 -0.000010 0.000010 Rot= 1.000000 -0.000018 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257400 A.U. after 6 cycles NFock= 6 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 -0.000001440 -0.000004453 -0.000011179 2 9 -0.000001709 -0.000001195 -0.000001600 3 9 -0.000001763 0.000000609 0.000003536 4 8 0.000008370 -0.000000965 -0.000002389 5 7 0.000010202 0.000004121 0.000010967 6 7 0.000007195 0.000002554 -0.000001551 7 7 -0.000000613 0.000001812 -0.000003868 8 7 0.000002073 -0.000005487 -0.000000430 9 7 -0.000001372 0.000000548 -0.000004616 10 6 -0.000002017 -0.000008497 0.000006858 11 6 -0.000002694 0.000008786 -0.000007491 12 6 0.000001541 0.000000719 0.000001828 13 6 -0.000000682 0.000002023 -0.000010552 14 6 -0.000000059 -0.000004484 -0.000003670 15 6 -0.000002416 -0.000002483 0.000016465 16 6 -0.000006854 -0.000004519 0.000010278 17 6 0.000000249 0.000001626 0.000002966 18 6 -0.000009180 -0.000005159 -0.000007383 19 6 0.000005561 0.000000191 0.000006745 20 6 -0.000006662 -0.000000298 0.000004689 21 6 -0.000004427 -0.000005922 0.000001747 22 6 0.000005401 0.000001904 0.000002405 23 6 0.000003397 0.000003068 -0.000005655 24 6 0.000004036 -0.000000868 -0.000001151 25 6 -0.000004427 0.000005991 0.000009445 26 6 0.000004661 0.000000766 -0.000001966 27 6 -0.000001860 0.000002362 -0.000009796 28 6 -0.000002887 -0.000003062 0.000002098 29 6 -0.000000815 -0.000000353 0.000001439 30 6 0.000001423 0.000001830 -0.000008697 31 6 -0.000002094 0.000001557 0.000000395 32 1 0.000001846 -0.000001339 -0.000000316 33 1 -0.000000153 -0.000001333 0.000000297 34 1 0.000000218 -0.000001710 -0.000000206 35 1 -0.000000150 0.000001903 -0.000001126 36 1 0.000000248 0.000001322 0.000000342 37 1 -0.000000704 0.000001676 -0.000001858 38 1 -0.000003375 0.000002301 0.000001299 39 1 -0.000000393 0.000001006 0.000002704 40 1 -0.000000477 -0.000000923 0.000001914 41 1 -0.000001785 0.000002109 0.000001782 42 1 0.000001327 0.000002691 0.000004748 43 1 0.000002101 -0.000001731 -0.000002446 44 1 0.000000334 0.000000310 0.000003493 45 1 0.000000806 -0.000001001 -0.000003390 46 1 0.000000558 0.000000747 -0.000000483 47 1 0.000001386 -0.000000742 -0.000003185 48 1 -0.000001929 0.000001991 -0.000003436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016465 RMS 0.000004206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009574 RMS 0.000001973 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= -7.14D-09 DEPred=-6.16D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.42D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00284 0.00371 0.00621 0.00676 Eigenvalues --- 0.01013 0.01021 0.01334 0.01517 0.01592 Eigenvalues --- 0.01806 0.01813 0.01869 0.02048 0.02059 Eigenvalues --- 0.02087 0.02122 0.02129 0.02165 0.02167 Eigenvalues --- 0.02173 0.02184 0.02195 0.02197 0.02201 Eigenvalues --- 0.02222 0.02229 0.02244 0.02251 0.02262 Eigenvalues --- 0.02423 0.02499 0.02532 0.02729 0.02871 Eigenvalues --- 0.03997 0.04622 0.04931 0.05164 0.05587 Eigenvalues --- 0.05649 0.05684 0.05905 0.06610 0.06634 Eigenvalues --- 0.07216 0.07854 0.08625 0.09204 0.12730 Eigenvalues --- 0.14772 0.15734 0.15944 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16026 0.16097 0.16183 0.16431 0.16931 Eigenvalues --- 0.17496 0.19119 0.20400 0.22018 0.22333 Eigenvalues --- 0.22726 0.22983 0.23533 0.23900 0.24173 Eigenvalues --- 0.24519 0.24770 0.24809 0.25000 0.25032 Eigenvalues --- 0.25143 0.25213 0.25767 0.25973 0.27197 Eigenvalues --- 0.27519 0.28709 0.29419 0.30201 0.31773 Eigenvalues --- 0.32686 0.33035 0.34227 0.34320 0.34452 Eigenvalues --- 0.34502 0.34575 0.34684 0.34865 0.35333 Eigenvalues --- 0.35343 0.35364 0.35418 0.35468 0.35526 Eigenvalues --- 0.35609 0.35887 0.35906 0.36139 0.36226 Eigenvalues --- 0.37354 0.41279 0.41574 0.41705 0.42350 Eigenvalues --- 0.42837 0.43044 0.44840 0.45338 0.46207 Eigenvalues --- 0.46512 0.46895 0.47379 0.47536 0.47896 Eigenvalues --- 0.48369 0.49108 0.49234 0.52015 0.52605 Eigenvalues --- 0.53288 0.54362 0.56163 0.57689 0.61450 Eigenvalues --- 0.63484 0.66621 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.12815409D-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: 1.69108 -0.69108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024171 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30556 -0.00001 -0.00001 -0.00002 -0.00003 3.30552 R2 3.23622 0.00000 -0.00000 0.00001 0.00000 3.23622 R3 2.55788 -0.00000 -0.00001 -0.00001 -0.00001 2.55787 R4 2.53736 0.00000 0.00002 0.00000 0.00002 2.53738 R5 2.66288 0.00001 0.00002 0.00001 0.00002 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55269 0.00001 0.00001 0.00001 0.00002 2.55270 R8 2.73024 0.00000 0.00000 0.00001 0.00001 2.73025 R9 2.53369 0.00000 -0.00001 0.00000 -0.00001 2.53368 R10 2.45201 0.00000 -0.00000 0.00001 0.00000 2.45202 R11 2.59994 -0.00001 -0.00001 -0.00001 -0.00001 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00001 0.00000 0.00001 2.50221 R14 2.55796 -0.00000 -0.00001 -0.00001 -0.00001 2.55795 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19875 R16 2.94150 -0.00000 -0.00001 -0.00001 -0.00003 2.94147 R17 2.92866 0.00001 -0.00001 0.00002 0.00001 2.92866 R18 2.89463 0.00001 -0.00002 0.00002 0.00000 2.89463 R19 2.89073 0.00000 -0.00000 0.00000 0.00000 2.89073 R20 2.83987 0.00000 0.00001 0.00000 0.00001 2.83988 R21 2.06885 -0.00000 0.00001 -0.00000 0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63688 0.00001 0.00000 0.00001 0.00002 2.63689 R25 2.63785 -0.00000 -0.00001 -0.00000 -0.00001 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61884 -0.00000 0.00001 -0.00001 0.00000 2.61884 R30 2.63050 0.00000 0.00000 0.00000 0.00001 2.63050 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59528 0.00000 0.00000 0.00000 0.00001 2.59529 R33 2.77361 0.00000 -0.00000 0.00001 0.00001 2.77362 R34 2.62425 0.00000 -0.00001 0.00001 -0.00000 2.62425 R35 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00001 -0.00001 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65243 0.00000 0.00000 0.00000 0.00000 2.65243 R41 2.65244 0.00000 -0.00000 0.00000 -0.00000 2.65244 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61866 -0.00000 -0.00001 -0.00000 -0.00001 2.61865 R44 2.05090 -0.00000 0.00000 -0.00000 0.00000 2.05090 R45 2.61975 -0.00000 0.00000 -0.00000 0.00000 2.61975 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65196 0.00000 -0.00000 0.00000 0.00000 2.65196 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 -0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69960 -0.00000 0.00001 -0.00001 0.00000 2.69960 A1 1.56204 0.00000 0.00000 0.00000 0.00001 1.56205 A2 1.85980 -0.00000 0.00000 -0.00002 -0.00002 1.85978 A3 2.09163 0.00001 -0.00001 0.00001 0.00000 2.09163 A4 1.91268 -0.00000 -0.00000 -0.00001 -0.00001 1.91267 A5 2.26714 -0.00000 0.00000 -0.00002 -0.00002 2.26712 A6 1.95538 0.00000 0.00000 -0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 0.00001 0.00001 1.79110 A8 1.79064 0.00000 0.00000 0.00001 0.00001 1.79065 A9 1.87905 -0.00000 0.00001 -0.00002 -0.00001 1.87904 A10 1.90094 -0.00000 0.00001 -0.00001 -0.00000 1.90093 A11 1.93595 0.00000 -0.00003 0.00002 -0.00001 1.93594 A12 1.92269 -0.00000 -0.00001 -0.00000 -0.00001 1.92267 A13 1.90959 0.00000 0.00001 0.00001 0.00002 1.90960 A14 1.91537 0.00000 0.00000 0.00001 0.00001 1.91539 A15 1.94103 0.00000 0.00000 0.00001 0.00001 1.94103 A16 1.94621 0.00000 0.00002 -0.00000 0.00002 1.94623 A17 1.85777 -0.00000 -0.00001 0.00001 0.00000 1.85777 A18 1.92591 -0.00000 -0.00000 -0.00001 -0.00001 1.92590 A19 1.90687 -0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88360 -0.00000 -0.00001 -0.00000 -0.00002 1.88358 A21 1.91743 0.00001 -0.00001 0.00003 0.00002 1.91745 A22 1.90174 -0.00000 -0.00001 0.00001 0.00000 1.90174 A23 1.88253 -0.00000 0.00000 -0.00001 -0.00001 1.88252 A24 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A25 1.95499 -0.00000 -0.00000 -0.00002 -0.00002 1.95497 A26 1.90663 0.00000 0.00001 -0.00000 0.00001 1.90664 A27 2.14233 0.00000 -0.00001 -0.00000 -0.00001 2.14232 A28 2.10619 0.00000 -0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00001 -0.00000 0.00000 2.03461 A30 1.92330 -0.00000 -0.00002 0.00000 -0.00001 1.92328 A31 1.92854 -0.00000 0.00001 -0.00001 0.00000 1.92854 A32 1.92274 -0.00000 0.00001 -0.00001 0.00001 1.92274 A33 1.89844 0.00000 -0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A35 1.89371 0.00000 -0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12102 0.00001 -0.00000 0.00002 0.00001 2.12104 A38 2.17845 -0.00001 0.00000 -0.00002 -0.00002 2.17843 A39 2.08189 0.00000 0.00000 0.00000 0.00001 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15535 -0.00000 -0.00001 -0.00000 -0.00001 2.15534 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05810 -0.00000 0.00000 -0.00001 -0.00000 2.05810 A44 2.09293 0.00000 0.00000 0.00000 0.00001 2.09293 A45 2.00213 0.00000 -0.00001 0.00000 -0.00000 2.00213 A46 2.07477 0.00000 -0.00001 0.00000 -0.00001 2.07476 A47 2.20620 -0.00000 0.00002 -0.00001 0.00001 2.20621 A48 2.04855 0.00000 -0.00000 0.00000 -0.00000 2.04855 A49 2.11126 0.00000 -0.00001 0.00001 -0.00001 2.11125 A50 2.12337 -0.00000 0.00002 -0.00001 0.00001 2.12338 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00001 2.06628 A52 2.12226 0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00001 -0.00000 0.00001 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14136 0.00000 0.00001 0.00001 0.00002 2.14139 A56 2.21513 -0.00000 -0.00002 -0.00001 -0.00002 2.21511 A57 1.92153 -0.00000 -0.00000 -0.00001 -0.00001 1.92152 A58 2.10888 0.00000 -0.00000 0.00000 0.00000 2.10889 A59 2.25270 0.00000 0.00000 0.00000 0.00001 2.25271 A60 2.06874 -0.00000 -0.00000 -0.00001 -0.00001 2.06873 A61 2.08502 0.00000 -0.00001 0.00000 -0.00000 2.08502 A62 2.12943 0.00000 0.00001 0.00000 0.00001 2.12944 A63 2.12453 -0.00000 0.00001 -0.00000 0.00001 2.12453 A64 2.08285 0.00000 0.00000 -0.00000 0.00000 2.08285 A65 2.07581 0.00000 -0.00001 0.00000 -0.00001 2.07580 A66 2.00350 -0.00000 -0.00000 -0.00001 -0.00001 2.00349 A67 2.12247 -0.00000 0.00001 -0.00000 0.00001 2.12248 A68 2.15719 0.00000 -0.00001 0.00001 0.00000 2.15719 A69 2.10807 -0.00000 0.00001 0.00000 0.00001 2.10808 A70 2.09970 -0.00000 0.00001 -0.00000 0.00000 2.09970 A71 2.07535 0.00000 -0.00001 0.00000 -0.00001 2.07534 A72 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 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-0.76837 D7 1.34145 -0.00000 0.00006 -0.00006 0.00000 1.34145 D8 3.00642 -0.00000 -0.00008 0.00000 -0.00008 3.00634 D9 0.01308 0.00000 -0.00004 0.00008 0.00003 0.01311 D10 -1.01170 0.00000 -0.00001 0.00003 0.00001 -1.01169 D11 1.06824 0.00000 -0.00002 0.00005 0.00002 1.06826 D12 3.13607 0.00000 -0.00001 0.00004 0.00003 3.13611 D13 1.94750 -0.00000 -0.00007 -0.00006 -0.00013 1.94736 D14 -2.25576 -0.00000 -0.00007 -0.00004 -0.00012 -2.25588 D15 -0.18792 -0.00000 -0.00006 -0.00005 -0.00011 -0.18803 D16 -0.02034 0.00000 0.00003 -0.00002 0.00000 -0.02034 D17 3.12979 0.00000 0.00002 0.00000 0.00002 3.12982 D18 -2.99414 0.00000 0.00007 0.00006 0.00013 -2.99401 D19 0.15599 0.00000 0.00007 0.00008 0.00015 0.15614 D20 -0.00434 -0.00000 0.00002 -0.00008 -0.00006 -0.00440 D21 3.12685 -0.00000 0.00002 -0.00003 -0.00001 3.12684 D22 0.00092 -0.00000 0.00003 -0.00004 -0.00001 0.00091 D23 -3.12774 -0.00000 -0.00001 0.00001 -0.00000 -3.12774 D24 -0.00196 -0.00000 0.00005 -0.00011 -0.00006 -0.00202 D25 3.13253 0.00000 0.00000 -0.00000 -0.00000 3.13253 D26 0.01767 -0.00000 0.00000 -0.00004 -0.00004 0.01763 D27 -3.13291 -0.00000 0.00001 -0.00007 -0.00006 -3.13297 D28 -0.00971 0.00000 -0.00003 0.00010 0.00007 -0.00964 D29 3.13915 -0.00000 0.00002 -0.00001 0.00000 3.13915 D30 -0.93647 -0.00000 0.00005 -0.00005 -0.00000 -0.93647 D31 1.22131 -0.00000 0.00006 -0.00005 0.00000 1.22131 D32 -3.01177 -0.00000 0.00005 -0.00005 -0.00000 -3.01177 D33 -3.00715 0.00000 0.00004 -0.00002 0.00001 -3.00714 D34 -0.84938 0.00000 0.00005 -0.00003 0.00002 -0.84936 D35 1.20073 0.00000 0.00004 -0.00003 0.00001 1.20074 D36 1.16898 0.00000 0.00003 -0.00004 -0.00001 1.16897 D37 -2.95643 -0.00000 0.00004 -0.00004 -0.00000 -2.95643 D38 -0.90632 -0.00000 0.00003 -0.00004 -0.00001 -0.90633 D39 1.23629 0.00000 -0.00004 0.00003 -0.00001 1.23627 D40 -0.84480 0.00000 -0.00003 0.00000 -0.00002 -0.84482 D41 -2.95506 0.00000 -0.00004 0.00002 -0.00002 -2.95509 D42 -2.98967 -0.00000 -0.00002 -0.00001 -0.00003 -2.98970 D43 1.21243 -0.00000 -0.00001 -0.00003 -0.00004 1.21239 D44 -0.89784 -0.00000 -0.00003 -0.00002 -0.00004 -0.89788 D45 -0.88610 0.00000 -0.00001 0.00000 -0.00001 -0.88611 D46 -2.96718 -0.00000 -0.00000 -0.00002 -0.00002 -2.96720 D47 1.20574 0.00000 -0.00001 -0.00001 -0.00002 1.20572 D48 -3.05705 -0.00000 -0.00000 -0.00001 -0.00002 -3.05707 D49 0.07322 -0.00000 -0.00001 -0.00002 -0.00003 0.07319 D50 1.15571 0.00000 -0.00001 -0.00000 -0.00001 1.15569 D51 -1.99720 0.00000 -0.00001 -0.00001 -0.00002 -1.99723 D52 -0.95579 -0.00000 -0.00001 -0.00001 -0.00002 -0.95580 D53 2.17449 -0.00000 -0.00001 -0.00002 -0.00003 2.17446 D54 1.11577 -0.00000 -0.00002 0.00000 -0.00002 1.11575 D55 -0.98278 -0.00000 -0.00001 0.00000 -0.00001 -0.98280 D56 -3.07508 -0.00000 -0.00003 0.00001 -0.00002 -3.07510 D57 -1.05354 -0.00000 -0.00005 0.00000 -0.00004 -1.05358 D58 3.13110 -0.00000 -0.00004 0.00000 -0.00004 3.13106 D59 1.03880 -0.00000 -0.00005 0.00001 -0.00005 1.03876 D60 -3.12179 0.00000 -0.00003 0.00002 -0.00002 -3.12180 D61 1.06285 0.00000 -0.00002 0.00001 -0.00001 1.06284 D62 -1.02944 0.00000 -0.00004 0.00002 -0.00002 -1.02946 D63 1.87918 -0.00000 0.00021 -0.00001 0.00020 1.87938 D64 -1.25124 -0.00000 0.00022 -0.00007 0.00015 -1.25109 D65 -2.23769 0.00000 0.00023 -0.00001 0.00022 -2.23747 D66 0.91508 0.00000 0.00023 -0.00006 0.00017 0.91525 D67 -0.15527 -0.00000 0.00022 -0.00002 0.00020 -0.15507 D68 2.99750 -0.00000 0.00023 -0.00008 0.00015 2.99765 D69 -0.00732 -0.00000 -0.00001 -0.00001 -0.00001 -0.00733 D70 3.12625 -0.00000 0.00000 -0.00002 -0.00002 3.12624 D71 -3.13803 -0.00000 -0.00000 0.00000 0.00000 -3.13803 D72 -0.00446 -0.00000 0.00001 -0.00001 -0.00000 -0.00446 D73 -3.12846 0.00000 0.00000 0.00001 0.00001 -3.12845 D74 0.01970 0.00000 -0.00000 0.00002 0.00002 0.01972 D75 0.00249 0.00000 -0.00000 0.00000 0.00000 0.00249 D76 -3.13254 0.00000 -0.00001 0.00001 0.00001 -3.13253 D77 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D78 -0.00258 -0.00000 0.00000 -0.00001 -0.00000 -0.00258 D79 0.00292 0.00000 -0.00000 0.00001 0.00000 0.00293 D80 -3.13630 0.00000 -0.00000 0.00001 0.00000 -3.13630 D81 0.00083 -0.00000 -0.00000 0.00000 0.00000 0.00083 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13573 -0.00000 0.00000 -0.00001 -0.00000 3.13573 D84 -0.00595 -0.00000 0.00000 -0.00001 -0.00001 -0.00596 D85 0.00293 0.00000 -0.00008 0.00014 0.00006 0.00299 D86 -3.12635 0.00000 -0.00004 0.00002 -0.00002 -3.12636 D87 3.13044 0.00000 -0.00003 0.00009 0.00006 3.13050 D88 0.00117 -0.00000 0.00001 -0.00003 -0.00002 0.00115 D89 -2.96698 -0.00000 -0.00034 -0.00012 -0.00046 -2.96744 D90 0.17665 -0.00000 -0.00034 -0.00011 -0.00045 0.17619 D91 0.18921 -0.00000 -0.00039 -0.00007 -0.00046 0.18876 D92 -2.95034 -0.00000 -0.00039 -0.00006 -0.00045 -2.95079 D93 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 0.00000 -0.00000 0.00001 0.00000 -0.00162 D96 3.13993 0.00000 -0.00000 0.00000 0.00000 3.13993 D97 3.13903 -0.00000 0.00000 -0.00001 -0.00001 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00001 -0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13169 0.00000 -0.00001 -0.00000 -0.00001 -3.13170 D102 0.02254 -0.00000 -0.00003 -0.00000 -0.00004 0.02250 D103 0.00788 -0.00000 -0.00002 -0.00001 -0.00002 0.00786 D104 -3.12108 -0.00000 -0.00004 -0.00001 -0.00005 -3.12113 D105 3.13342 -0.00000 0.00001 -0.00000 0.00001 3.13342 D106 -0.00455 -0.00000 0.00001 -0.00000 0.00001 -0.00455 D107 -0.00620 0.00000 0.00001 0.00000 0.00002 -0.00618 D108 3.13902 0.00000 0.00001 0.00000 0.00002 3.13903 D109 -0.00428 0.00000 0.00001 0.00001 0.00001 -0.00426 D110 -3.13960 -0.00000 -0.00001 0.00000 -0.00001 -3.13960 D111 3.12486 0.00000 0.00003 0.00001 0.00004 3.12490 D112 -0.01046 0.00000 0.00001 0.00000 0.00002 -0.01044 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13887 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13993 -0.00000 -0.00000 -0.00001 -0.00001 -3.13993 D119 3.13425 0.00000 0.00002 0.00000 0.00002 3.13428 D120 -0.00457 -0.00000 0.00001 -0.00000 0.00001 -0.00456 D121 0.00275 0.00000 -0.00001 -0.00000 -0.00001 0.00274 D122 3.14158 0.00000 -0.00000 0.00001 0.00000 3.14158 D123 -3.14109 -0.00000 -0.00000 -0.00000 -0.00001 -3.14110 D124 -0.00227 0.00000 -0.00000 0.00001 0.00001 -0.00226 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001595 0.000006 NO RMS Displacement 0.000242 0.000004 NO Predicted change in Energy=-3.608722D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761746 -1.633425 2.627132 2 9 0 -3.562612 -1.017892 1.751539 3 9 0 -6.953721 -0.906203 -1.480601 4 8 0 -0.769935 0.275303 -1.203737 5 7 0 -2.138576 1.986165 0.763779 6 7 0 1.556249 -1.068521 0.257658 7 7 0 -1.854970 2.696575 -0.349608 8 7 0 -3.725824 3.486526 0.631387 9 7 0 8.613375 0.928604 -1.745716 10 6 0 -1.497829 -0.216304 -0.101834 11 6 0 -0.873154 -1.582701 0.305122 12 6 0 -1.381731 0.793652 1.067925 13 6 0 -2.971770 -0.418747 -0.466319 14 6 0 -0.802409 -2.536463 -0.888752 15 6 0 0.489254 -1.406152 0.914291 16 6 0 -3.934348 -0.803340 0.467826 17 6 0 -3.417837 -0.208441 -1.772187 18 6 0 2.655834 -0.964330 1.077991 19 6 0 -5.274530 -0.973804 0.158988 20 6 0 -4.752416 -0.368327 -2.134137 21 6 0 -3.260515 2.459185 1.325168 22 6 0 2.411790 -1.233915 2.402344 23 6 0 -5.660422 -0.748617 -1.155868 24 6 0 3.942929 -0.572106 0.491655 25 6 0 -2.835621 3.584784 -0.383574 26 6 0 5.139521 -0.645388 1.221663 27 6 0 3.982666 -0.108722 -0.832662 28 6 0 6.342384 -0.258954 0.652420 29 6 0 5.180150 0.278872 -1.413748 30 6 0 6.367661 0.206721 -0.671183 31 6 0 7.605353 0.604422 -1.263431 32 1 0 -1.531170 -2.008950 1.069247 33 1 0 -0.331193 1.063573 1.198358 34 1 0 -1.765327 0.383529 2.000732 35 1 0 -0.133907 -2.135516 -1.652045 36 1 0 -1.794158 -2.675042 -1.327281 37 1 0 -0.424646 -3.511498 -0.570246 38 1 0 -0.985265 1.224999 -1.278208 39 1 0 -2.686423 0.082769 -2.517865 40 1 0 -5.988737 -1.269183 0.918859 41 1 0 -5.088896 -0.203118 -3.151907 42 1 0 -3.686661 2.036422 2.223908 43 1 0 3.095089 -1.209552 3.239901 44 1 0 -2.900004 4.328209 -1.166005 45 1 0 5.137254 -1.018268 2.240880 46 1 0 3.057152 -0.055144 -1.395839 47 1 0 7.264082 -0.319980 1.222043 48 1 0 5.203714 0.639111 -2.437286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454842 0.000000 3 F 8.771018 4.686024 0.000000 4 O 4.545860 4.266738 6.301732 0.000000 5 N 4.998538 3.468127 6.048856 2.944715 0.000000 6 N 2.562178 5.332634 8.687203 3.058214 4.820684 7 N 5.870015 4.596533 6.344794 2.787364 1.350831 8 N 7.094729 4.644476 5.846014 4.734650 2.188142 9 N 9.345259 12.816953 15.677094 9.421626 11.091458 10 C 3.815910 2.888055 5.669543 1.409148 2.451674 11 C 2.840282 3.105530 6.373363 2.395722 3.814244 12 C 3.593929 2.916378 6.358582 2.409031 1.444786 13 C 4.998402 2.372121 4.137912 2.423545 2.826827 14 C 3.952657 4.110463 6.391140 2.829540 4.997035 15 C 1.749208 4.155641 7.834752 2.983101 4.293712 16 C 5.234973 1.353564 3.594936 3.737794 3.330724 17 C 6.233258 3.618399 3.615850 2.751096 3.589419 18 C 2.536749 6.255047 9.944513 4.298705 5.638308 19 C 6.554652 2.338552 2.347872 4.869155 4.354468 20 C 7.394332 4.115342 2.358424 4.140056 4.557819 21 C 5.884144 3.516123 5.730440 4.167456 1.340766 22 C 1.712536 6.013625 10.143838 5.040330 5.810304 23 C 7.505879 3.595320 1.342724 4.996756 4.854634 24 C 3.975750 7.623594 11.078736 5.079719 6.603295 25 C 7.016773 5.125607 6.191218 3.986526 2.087552 26 C 4.702815 8.726205 12.394223 6.453828 7.752769 27 C 4.966811 8.027198 10.984551 4.782508 6.663841 28 C 6.077185 9.994649 13.481659 7.369928 8.773805 29 C 6.285529 9.388105 12.191788 5.953791 7.824335 30 C 6.759534 10.294638 13.392273 7.157764 8.808042 31 C 8.184094 11.680984 14.638845 8.381964 10.048031 32 H 2.797407 2.361033 6.092769 3.311155 4.052554 33 H 3.241868 3.883372 7.410447 2.565916 2.075251 34 H 3.293415 2.292665 6.379852 3.357251 2.058593 35 H 4.400641 4.958778 6.931845 2.533291 5.181038 36 H 4.822343 3.918253 5.456500 3.125513 5.120352 37 H 3.893316 4.632017 7.088380 3.854918 5.911131 38 H 5.145319 4.566469 6.340777 0.976645 2.465605 39 H 6.426989 4.495216 4.501535 2.331723 3.833046 40 H 6.972797 2.577321 2.611581 5.841810 5.044311 41 H 8.347040 5.199729 2.600994 4.762108 5.369352 42 H 5.780891 3.093114 5.749445 4.832969 2.128632 43 H 2.449417 6.824730 11.106473 6.073641 6.613247 44 H 7.958479 6.126329 6.628021 4.578719 3.128740 45 H 4.435389 8.713617 12.651231 6.959424 8.009128 46 H 4.893276 7.392844 10.047341 3.846126 5.985522 47 H 6.780839 10.862079 14.484263 8.413335 9.692177 48 H 7.109418 9.855982 12.292537 6.110522 8.122228 6 7 8 9 10 6 N 0.000000 7 N 5.116751 0.000000 8 N 6.984871 2.255320 0.000000 9 N 7.602962 10.707991 12.823782 0.000000 10 C 3.191067 2.945132 4.383209 10.307745 0.000000 11 C 2.483673 4.439013 5.825910 10.025308 1.556558 12 C 3.571548 2.419601 3.596791 10.384456 1.549782 13 C 4.631340 3.311509 4.126101 11.733192 1.531774 14 C 3.005392 5.365002 6.865389 10.069661 2.546760 15 C 1.297551 4.891339 6.464149 8.861606 2.529180 16 C 5.501014 4.152278 4.298044 12.858645 2.570165 17 C 5.440730 3.592409 4.418689 12.084851 2.544911 18 C 1.375823 5.982275 7.793275 6.859213 4.382289 19 C 6.832149 5.042196 4.745123 14.146411 3.860739 20 C 6.783083 4.579669 4.854061 13.434183 3.840014 21 C 6.065106 2.199269 1.324112 12.359703 3.507369 22 C 2.314948 6.420843 7.942868 7.768047 4.753058 23 C 7.360757 5.196236 4.987323 14.384098 4.326837 24 C 2.448964 6.708773 8.677660 5.391755 5.484585 25 C 6.430626 1.323535 1.353611 11.831746 4.039471 26 C 3.734727 7.909520 9.798748 4.832230 6.781606 27 C 2.827987 6.494692 8.630763 4.832512 5.530055 28 C 4.870146 8.771307 10.742340 3.509807 7.876527 29 C 4.212092 7.514692 9.684419 3.509899 6.823615 30 C 5.063464 8.597351 10.692625 2.592097 7.897407 31 C 6.457871 9.731900 11.844510 1.163530 9.213621 32 H 3.327948 4.925440 5.933673 10.930006 2.141523 33 H 2.998863 2.717497 4.208999 9.417594 2.165554 34 H 4.022391 3.298835 3.917555 11.047643 2.202756 35 H 2.764430 5.292212 7.051474 9.268902 2.819010 36 H 4.039575 5.460202 6.747787 11.021710 2.763137 37 H 3.252307 6.374533 7.830327 10.138148 3.497061 38 H 3.752121 1.945307 4.033822 9.614588 1.929749 39 H 5.198968 3.496375 4.752232 11.357688 2.709134 40 H 7.576561 5.867220 5.274484 15.005062 4.724259 41 H 7.518777 5.169079 5.457541 13.820650 4.711569 42 H 6.402728 3.227054 2.154172 12.972126 3.908304 43 H 3.358823 7.255721 8.682301 7.738189 5.766163 44 H 7.142108 2.102577 2.149658 12.018788 4.873515 45 H 4.093811 8.330779 10.071632 5.636194 7.082075 46 H 2.452284 5.726735 7.915922 5.653476 4.737961 47 H 5.836926 9.732770 11.645445 3.491010 8.861969 48 H 4.845898 7.643073 9.862107 3.491112 7.148199 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520734 2.520325 0.000000 14 C 1.529706 3.905619 3.060930 0.000000 15 C 1.502801 2.891942 3.854833 2.489369 0.000000 16 C 3.163034 3.070237 1.395384 3.827931 4.486755 17 C 3.560788 3.635403 1.395886 3.611178 4.890505 18 C 3.665170 4.403696 5.861099 4.277748 2.217222 19 C 4.445697 4.370807 2.449858 4.851755 5.829118 20 C 4.740608 4.792173 2.440259 4.674864 6.151837 21 C 4.803835 2.523887 3.402248 5.991679 5.400965 22 C 3.912908 4.503610 6.154384 4.781111 2.437234 23 C 5.074261 5.062711 2.795200 5.183438 6.521996 24 C 4.924505 5.527150 6.982428 5.318125 3.578006 25 C 5.570321 3.465698 4.006699 6.469839 6.135853 26 C 6.153930 6.679910 8.288165 6.583050 4.722099 27 C 5.200591 5.762228 6.970976 5.366006 4.115713 28 C 7.344175 7.806573 9.382461 7.655739 5.970241 29 C 6.562198 7.034343 8.236388 6.632703 5.501234 30 C 7.522273 7.963797 9.362593 7.679994 6.298472 31 C 8.895445 9.286480 10.656349 8.983096 7.708679 32 H 1.094788 2.806583 2.638567 2.154790 2.114117 33 H 2.845058 1.092475 3.455585 4.187879 2.617894 34 H 2.745383 1.088795 2.861029 4.219322 3.076760 35 H 2.163929 4.187521 3.522316 1.090995 2.739777 36 H 2.169377 4.235440 2.686800 1.093196 3.442194 37 H 2.165106 4.704671 4.007961 1.093089 2.733412 38 H 3.225318 2.418178 2.703195 3.785988 3.728835 39 H 3.745796 3.881426 2.131146 3.614401 4.907292 40 H 5.161798 5.049952 3.426959 5.636617 6.479441 41 H 5.623769 5.704700 3.426529 5.379622 7.006926 42 H 4.969469 2.862425 3.711637 6.238497 5.568186 43 H 4.949659 5.363975 7.153196 5.830691 3.498212 44 H 6.419594 4.448448 4.798781 7.183348 6.978367 45 H 6.339617 6.867026 8.569983 6.883248 4.849143 46 H 4.546867 5.147258 6.110983 4.616308 3.708911 47 H 8.285519 8.718602 10.374632 8.627661 6.868244 48 H 7.027486 7.461801 8.475984 6.968195 6.135332 16 17 18 19 20 16 C 0.000000 17 C 2.374521 0.000000 18 C 6.620326 6.751620 0.000000 19 C 1.385831 2.786132 7.983442 0.000000 20 C 2.762008 1.392003 8.096615 2.428504 0.000000 21 C 3.439936 4.090793 6.839937 4.147487 4.710349 22 C 6.648400 7.243125 1.373370 8.011231 8.523776 23 C 2.370382 2.387640 8.613755 1.388693 1.387842 24 C 7.880706 7.709612 1.467734 9.232204 9.085447 25 C 4.603012 4.081149 7.279195 5.198401 4.729235 26 C 9.106498 9.076477 2.508199 10.473280 10.449334 27 C 8.053128 7.460570 2.478536 9.350263 8.835321 28 C 10.292796 10.056997 3.777475 11.649343 11.439907 29 C 9.369396 8.619242 3.758522 10.646268 9.979664 30 C 10.413883 9.855990 4.267157 11.731302 11.230629 31 C 11.753456 11.064822 5.695698 13.053944 12.426537 32 H 2.755080 3.856824 4.315358 3.989091 4.830087 33 H 4.123320 4.468728 3.612369 5.446814 5.718661 34 H 2.909142 4.161266 4.713262 4.189138 5.156077 35 H 4.551033 3.809495 4.075222 5.572739 4.968501 36 H 3.362453 2.986368 5.339879 4.149241 3.837088 37 H 4.552990 4.616713 4.323669 5.522051 5.572690 38 H 3.982447 2.866387 4.858234 5.029718 4.178843 39 H 3.355124 1.084346 6.524287 3.870425 2.149200 40 H 2.154288 3.869939 8.651409 1.083856 3.414793 41 H 3.846520 2.167047 8.857332 3.404475 1.084605 42 H 3.348048 4.591346 7.109493 3.980790 5.090306 43 H 7.567192 8.278977 2.219669 8.921778 9.548366 44 H 5.483801 4.606170 7.994612 5.958635 5.140639 45 H 9.245749 9.484203 2.740923 10.617980 10.833687 46 H 7.274209 6.487728 2.665992 8.525160 7.850638 47 H 11.234203 11.094199 4.655307 12.600570 12.476479 48 H 9.696624 8.688604 4.628162 10.914931 10.011561 21 22 23 24 25 21 C 0.000000 22 C 6.853783 0.000000 23 C 4.712227 8.834986 0.000000 24 C 7.859585 2.536358 9.745247 0.000000 25 C 2.089810 7.649609 5.230134 7.999656 0.000000 26 C 8.955986 3.029998 11.059027 1.403607 9.169189 27 C 7.982108 3.768152 9.669699 1.403609 7.767413 28 C 10.002827 4.411616 12.148129 2.425138 10.004168 29 C 9.137847 4.951253 10.892210 2.425992 8.731717 30 C 10.087655 5.212573 12.075693 2.799658 9.807875 31 C 11.322900 6.617438 13.335031 4.228226 10.893605 32 H 4.797954 4.233764 4.856984 5.688927 5.924705 33 H 3.247267 3.775181 6.101401 4.630658 3.889881 34 H 2.645812 4.497302 5.139809 5.981199 4.132611 35 H 6.304820 4.871501 5.719445 4.864185 6.452140 36 H 5.962045 5.803184 4.323019 6.375346 6.415656 37 H 6.876322 4.697770 5.948934 5.370602 7.496990 38 H 3.671177 5.579668 5.076142 5.536163 3.129340 39 H 4.554760 7.206517 3.375042 7.309883 4.103848 40 H 4.637781 8.530582 2.164086 9.965261 5.932914 41 H 5.520420 9.390023 2.146715 9.746053 5.204721 42 H 1.080770 6.922287 4.803651 8.247168 3.149708 43 H 7.584164 1.081200 9.807865 2.945849 8.443254 44 H 3.135149 8.478531 5.778769 8.578267 1.081215 45 H 9.135301 2.738746 11.322562 2.164547 9.573013 46 H 7.323840 4.028919 8.748404 2.148135 6.999894 47 H 10.885841 5.076724 13.148422 3.409852 10.946652 48 H 9.439910 5.892799 11.027115 3.411058 8.804863 26 27 28 29 30 26 C 0.000000 27 C 2.417969 0.000000 28 C 1.385731 2.792187 0.000000 29 C 2.793080 1.386311 2.430863 0.000000 30 C 2.411904 2.411178 1.403359 1.402424 0.000000 31 C 3.717263 3.717256 2.451733 2.451568 1.428567 32 H 6.810334 6.134371 8.076453 7.512736 8.386288 33 H 5.731474 4.910061 6.825230 6.149288 7.007426 34 H 7.024425 6.427274 8.244132 7.740108 8.562469 35 H 6.187707 4.661057 7.125615 5.841683 6.979868 36 H 7.661104 6.340532 8.715505 7.574566 8.680456 37 H 6.510413 5.574239 7.607013 6.818514 7.744080 38 H 6.874642 5.163106 7.721650 6.239060 7.447878 39 H 8.704004 6.881376 9.575325 7.946100 9.241323 40 H 11.149840 10.190357 12.375303 11.514407 12.545402 41 H 11.133024 9.363816 12.047829 10.426255 11.729222 42 H 9.278906 8.530114 10.407694 9.743812 10.621617 43 H 2.927673 4.311077 4.259533 5.312187 5.292649 44 H 9.750466 8.195647 10.477141 9.041426 10.154857 45 H 1.085288 3.406906 2.133566 3.878237 3.390371 46 H 3.396464 1.084720 3.876810 2.149188 3.398996 47 H 2.149337 3.877388 1.085229 3.413033 2.159928 48 H 3.878397 2.150588 3.413118 1.085337 2.158901 31 32 33 34 35 31 C 0.000000 32 H 9.785047 0.000000 33 H 8.322258 3.301062 0.000000 34 H 9.925381 2.578071 1.778484 0.000000 35 H 8.219150 3.061665 4.289276 4.727568 0.000000 36 H 9.955388 2.501238 4.743033 4.520106 1.775667 37 H 9.049982 2.483945 4.905911 4.855778 1.774301 38 H 8.613016 4.033234 2.566563 3.473904 3.486779 39 H 10.381059 4.310136 4.507705 4.621319 3.490813 40 H 13.895037 4.521038 6.125984 4.662521 6.452838 41 H 12.859331 5.808320 6.570011 6.159541 5.525908 42 H 11.904694 4.726989 3.641066 2.544286 6.711941 43 H 6.626687 5.172334 4.590687 5.262803 5.934219 44 H 11.146237 6.857816 4.779838 5.184227 7.047501 45 H 4.583104 6.842663 5.943469 7.047576 6.647424 46 H 4.597683 5.562976 4.411605 5.914848 3.817911 47 H 2.673681 8.957255 7.720297 9.090188 8.141671 48 H 2.673389 8.041558 6.635756 8.266126 6.066742 36 37 38 39 40 36 H 0.000000 37 H 1.774352 0.000000 38 H 3.983345 4.821815 0.000000 39 H 3.133552 4.672003 2.394865 0.000000 40 H 4.961460 6.180980 6.006894 4.954203 0.000000 41 H 4.504993 6.274199 4.731813 2.501122 4.303178 42 H 6.196000 7.016228 4.496751 5.225099 4.234352 43 H 6.849201 5.674919 6.556648 8.261226 9.375857 44 H 7.091857 8.242774 3.648113 4.460595 6.724413 45 H 7.970015 6.712179 7.409552 9.223224 11.207068 46 H 5.513962 4.975028 4.241902 5.853769 9.415935 47 H 9.700365 8.515552 8.757279 10.637748 13.290227 48 H 7.822143 7.238220 6.323779 7.910137 11.839605 41 42 43 44 45 41 H 0.000000 42 H 5.990092 0.000000 43 H 10.432915 7.586879 0.000000 44 H 5.409989 4.166849 9.274694 0.000000 45 H 11.589683 9.337714 2.281461 10.236660 0.000000 46 H 8.334492 7.934496 4.777466 7.399615 4.298856 47 H 13.105005 11.246117 4.716311 11.428783 2.459479 48 H 10.351707 10.134988 6.332006 8.994212 4.963523 46 47 48 46 H 0.000000 47 H 4.962027 0.000000 48 H 2.484820 4.307629 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865485 0.0628093 0.0601900 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1875537437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1332956159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000005 -0.000018 -0.000003 Rot= 1.000000 -0.000015 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3306 1362. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3131 609. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257400 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001461 0.000003128 -0.000003996 2 9 0.000000555 -0.000001152 0.000000898 3 9 0.000003990 0.000001181 0.000004641 4 8 0.000002241 0.000000234 0.000003072 5 7 0.000010467 0.000000950 0.000002103 6 7 0.000003344 0.000002823 -0.000002898 7 7 0.000004731 0.000001901 0.000000216 8 7 0.000002586 0.000000542 0.000009959 9 7 0.000001663 0.000003090 -0.000005405 10 6 0.000002869 -0.000000795 -0.000000789 11 6 -0.000001946 0.000001190 -0.000001446 12 6 -0.000001082 0.000001785 0.000002376 13 6 -0.000000640 0.000000828 -0.000000671 14 6 -0.000000189 -0.000002733 -0.000005582 15 6 -0.000002335 -0.000005071 0.000006639 16 6 -0.000006566 -0.000002330 0.000002661 17 6 -0.000002720 0.000001376 0.000000273 18 6 -0.000006064 -0.000000968 -0.000003457 19 6 0.000008568 -0.000000015 0.000008608 20 6 -0.000000552 0.000001119 0.000003737 21 6 -0.000011313 -0.000000671 -0.000001367 22 6 0.000005697 -0.000003676 -0.000001142 23 6 -0.000007546 0.000001519 -0.000005828 24 6 0.000003599 -0.000000148 0.000000421 25 6 -0.000005606 -0.000005903 0.000006031 26 6 0.000002426 -0.000001112 -0.000000639 27 6 -0.000000138 0.000002944 -0.000010082 28 6 0.000000926 -0.000001894 0.000001848 29 6 -0.000002657 0.000000405 -0.000001555 30 6 0.000000926 0.000002838 -0.000007340 31 6 -0.000005839 -0.000002883 0.000001388 32 1 0.000001662 -0.000001168 -0.000001724 33 1 0.000000441 -0.000001640 0.000000540 34 1 0.000001389 -0.000000831 0.000000564 35 1 -0.000000543 0.000000960 -0.000001310 36 1 0.000000444 0.000001223 0.000000113 37 1 -0.000000777 0.000001541 -0.000001209 38 1 -0.000001845 0.000001093 0.000000616 39 1 -0.000000714 0.000001339 0.000001975 40 1 -0.000001183 -0.000000868 0.000001294 41 1 -0.000002079 0.000001977 0.000001542 42 1 0.000002120 0.000000254 0.000003491 43 1 0.000001948 -0.000003062 -0.000002217 44 1 0.000000848 -0.000000192 0.000004074 45 1 0.000000748 -0.000000951 -0.000003989 46 1 0.000000282 0.000000699 -0.000000032 47 1 0.000000751 -0.000000727 -0.000003644 48 1 -0.000001427 0.000001854 -0.000002757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011313 RMS 0.000003327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007030 RMS 0.000001509 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.45D-09 DEPred=-3.61D-09 R= 9.56D-01 Trust test= 9.56D-01 RLast= 1.10D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00286 0.00375 0.00614 0.00686 Eigenvalues --- 0.01006 0.01025 0.01340 0.01353 0.01518 Eigenvalues --- 0.01810 0.01850 0.01856 0.02048 0.02060 Eigenvalues --- 0.02120 0.02126 0.02130 0.02165 0.02167 Eigenvalues --- 0.02179 0.02186 0.02197 0.02198 0.02201 Eigenvalues --- 0.02223 0.02231 0.02244 0.02251 0.02262 Eigenvalues --- 0.02426 0.02479 0.02511 0.02750 0.03575 Eigenvalues --- 0.04033 0.04901 0.05038 0.05166 0.05600 Eigenvalues --- 0.05656 0.05690 0.05921 0.06640 0.06694 Eigenvalues --- 0.07251 0.07874 0.08565 0.09186 0.12772 Eigenvalues --- 0.14902 0.15673 0.15944 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16051 0.16138 0.16289 0.16491 0.17032 Eigenvalues --- 0.17522 0.19215 0.20393 0.21955 0.22214 Eigenvalues --- 0.22713 0.22740 0.23495 0.23865 0.24260 Eigenvalues --- 0.24525 0.24788 0.24922 0.24994 0.25067 Eigenvalues --- 0.25145 0.25200 0.25812 0.26006 0.27317 Eigenvalues --- 0.27493 0.28651 0.29444 0.30590 0.31785 Eigenvalues --- 0.32526 0.33110 0.34192 0.34251 0.34452 Eigenvalues --- 0.34463 0.34578 0.34720 0.34862 0.35340 Eigenvalues --- 0.35343 0.35390 0.35419 0.35475 0.35522 Eigenvalues --- 0.35600 0.35887 0.35912 0.36108 0.36206 Eigenvalues --- 0.37313 0.41334 0.41560 0.42230 0.42592 Eigenvalues --- 0.42950 0.43236 0.44826 0.45305 0.46179 Eigenvalues --- 0.46529 0.46802 0.47390 0.47530 0.48029 Eigenvalues --- 0.48384 0.49129 0.49321 0.51909 0.52043 Eigenvalues --- 0.53096 0.53478 0.56036 0.57596 0.61147 Eigenvalues --- 0.63908 0.67572 1.27105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.78262957D-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: 1.33581 -0.33581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30552 -0.00000 -0.00001 -0.00001 -0.00002 3.30550 R2 3.23622 0.00000 0.00000 0.00000 0.00001 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00001 2.55786 R4 2.53738 -0.00001 0.00001 -0.00000 0.00000 2.53738 R5 2.66290 -0.00000 0.00001 0.00000 0.00001 2.66291 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55270 -0.00000 0.00001 0.00000 0.00001 2.55271 R8 2.73025 -0.00000 0.00000 -0.00000 -0.00000 2.73025 R9 2.53368 0.00001 -0.00000 0.00001 0.00000 2.53369 R10 2.45202 0.00000 0.00000 0.00000 0.00001 2.45202 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00001 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50221 -0.00001 0.00000 -0.00001 -0.00000 2.50220 R14 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R15 2.19875 0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.94147 -0.00000 -0.00001 -0.00001 -0.00002 2.94145 R17 2.92866 0.00000 0.00000 0.00000 0.00001 2.92867 R18 2.89463 0.00000 0.00000 0.00001 0.00001 2.89464 R19 2.89073 0.00000 0.00000 0.00001 0.00001 2.89073 R20 2.83988 0.00000 0.00000 0.00000 0.00001 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63689 0.00000 0.00001 0.00000 0.00001 2.63690 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61884 -0.00000 0.00000 -0.00001 -0.00001 2.61884 R30 2.63050 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59529 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00001 0.00001 2.77362 R34 2.62425 0.00001 -0.00000 0.00001 0.00001 2.62426 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00001 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65243 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65244 0.00001 -0.00000 0.00001 0.00000 2.65244 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R45 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61975 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65196 0.00000 0.00000 0.00000 0.00001 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 -0.00000 0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69960 -0.00000 0.00000 -0.00000 -0.00000 2.69960 A1 1.56205 0.00000 0.00000 0.00000 0.00001 1.56206 A2 1.85978 -0.00000 -0.00001 -0.00000 -0.00001 1.85977 A3 2.09163 0.00000 0.00000 -0.00000 0.00000 2.09163 A4 1.91267 0.00000 -0.00000 0.00000 0.00000 1.91267 A5 2.26712 -0.00000 -0.00001 -0.00001 -0.00002 2.26710 A6 1.95539 -0.00000 0.00000 -0.00000 0.00000 1.95539 A7 1.79110 -0.00000 0.00000 -0.00001 -0.00001 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 -0.00000 -0.00001 -0.00001 1.90093 A11 1.93594 0.00000 -0.00000 0.00001 0.00001 1.93595 A12 1.92267 0.00000 -0.00000 -0.00000 -0.00001 1.92267 A13 1.90960 -0.00000 0.00001 0.00000 0.00001 1.90961 A14 1.91539 -0.00000 0.00000 -0.00000 0.00000 1.91539 A15 1.94103 0.00000 0.00000 0.00001 0.00001 1.94104 A16 1.94623 -0.00000 0.00001 -0.00001 0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92590 -0.00000 -0.00000 0.00000 -0.00000 1.92590 A19 1.90686 -0.00000 -0.00000 -0.00000 -0.00001 1.90686 A20 1.88358 0.00000 -0.00001 -0.00000 -0.00001 1.88357 A21 1.91745 -0.00000 0.00001 -0.00000 0.00000 1.91745 A22 1.90174 0.00000 0.00000 0.00001 0.00001 1.90175 A23 1.88252 -0.00000 -0.00000 -0.00001 -0.00001 1.88251 A24 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A25 1.95497 0.00000 -0.00001 -0.00000 -0.00001 1.95496 A26 1.90664 -0.00000 0.00000 0.00000 0.00001 1.90665 A27 2.14232 -0.00000 -0.00000 -0.00001 -0.00001 2.14231 A28 2.10620 0.00000 0.00000 0.00001 0.00001 2.10621 A29 2.03461 -0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92328 0.00000 -0.00000 0.00000 -0.00000 1.92328 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A32 1.92274 -0.00000 0.00000 -0.00001 -0.00000 1.92274 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 0.00000 0.00000 0.00000 1.89371 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12104 0.00000 0.00000 0.00001 0.00002 2.12105 A38 2.17843 -0.00000 -0.00001 -0.00001 -0.00002 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 -0.00000 0.00000 0.00000 2.13214 A43 2.05810 -0.00000 -0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09294 A45 2.00213 0.00000 -0.00000 0.00000 0.00000 2.00213 A46 2.07476 0.00000 -0.00000 0.00000 0.00000 2.07476 A47 2.20621 -0.00000 0.00000 -0.00001 -0.00000 2.20621 A48 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 A49 2.11125 0.00000 -0.00000 0.00001 0.00000 2.11126 A50 2.12338 -0.00000 0.00000 -0.00001 -0.00001 2.12337 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 0.00000 2.09465 A54 1.92666 0.00000 -0.00000 -0.00000 -0.00000 1.92666 A55 2.14139 0.00000 0.00001 0.00000 0.00001 2.14140 A56 2.21511 -0.00000 -0.00001 -0.00000 -0.00001 2.21509 A57 1.92152 -0.00000 -0.00000 -0.00001 -0.00001 1.92152 A58 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A59 2.25271 0.00000 0.00000 0.00000 0.00001 2.25272 A60 2.06873 -0.00000 -0.00000 -0.00000 -0.00001 2.06872 A61 2.08502 0.00000 -0.00000 0.00000 0.00000 2.08502 A62 2.12944 -0.00000 0.00000 -0.00000 0.00000 2.12944 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08285 0.00000 0.00000 0.00000 0.00000 2.08285 A65 2.07580 0.00000 -0.00000 0.00000 0.00000 2.07581 A66 2.00349 0.00000 -0.00000 0.00001 0.00001 2.00350 A67 2.12248 -0.00000 0.00000 -0.00001 -0.00001 2.12247 A68 2.15719 -0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 -0.00000 0.00000 -0.00000 2.07534 A72 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 2.07375 -0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.10085 0.00000 -0.00000 0.00001 0.00000 2.10085 A75 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A76 2.10126 0.00000 -0.00000 0.00000 0.00000 2.10126 A77 2.09257 0.00000 -0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 0.00000 2.08875 A79 2.10232 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09580 0.00000 -0.00000 0.00000 -0.00000 2.09580 A82 2.09324 -0.00000 0.00000 -0.00000 0.00000 2.09324 A83 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14160 0.00000 0.00000 0.00001 0.00002 3.14162 A85 3.14129 -0.00000 0.00001 -0.00003 -0.00001 3.14128 D1 0.00518 -0.00000 0.00003 -0.00010 -0.00007 0.00511 D2 -3.12644 -0.00000 0.00001 -0.00005 -0.00004 -3.12648 D3 -0.00438 0.00000 -0.00003 0.00009 0.00007 -0.00431 D4 3.12615 0.00000 -0.00000 0.00005 0.00005 3.12620 D5 -2.85294 -0.00000 0.00000 -0.00005 -0.00004 -2.85299 D6 -0.76837 -0.00000 -0.00000 -0.00006 -0.00006 -0.76843 D7 1.34145 -0.00000 0.00000 -0.00006 -0.00005 1.34140 D8 3.00634 -0.00000 -0.00003 -0.00006 -0.00009 3.00625 D9 0.01311 -0.00000 0.00001 0.00000 0.00002 0.01313 D10 -1.01169 0.00000 0.00000 0.00002 0.00003 -1.01166 D11 1.06826 0.00000 0.00001 0.00003 0.00004 1.06830 D12 3.13611 0.00000 0.00001 0.00003 0.00005 3.13615 D13 1.94736 -0.00000 -0.00004 -0.00005 -0.00010 1.94727 D14 -2.25588 -0.00000 -0.00004 -0.00005 -0.00009 -2.25596 D15 -0.18803 -0.00000 -0.00004 -0.00004 -0.00008 -0.18811 D16 -0.02034 -0.00000 0.00000 -0.00006 -0.00006 -0.02040 D17 3.12982 0.00000 0.00001 0.00002 0.00003 3.12984 D18 -2.99401 -0.00000 0.00004 0.00001 0.00006 -2.99395 D19 0.15614 0.00000 0.00005 0.00009 0.00014 0.15629 D20 -0.00440 0.00000 -0.00002 0.00007 0.00005 -0.00435 D21 3.12684 0.00000 -0.00000 0.00003 0.00002 3.12686 D22 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D23 -3.12774 -0.00000 -0.00000 -0.00003 -0.00003 -3.12777 D24 -0.00202 0.00000 -0.00002 0.00005 0.00003 -0.00199 D25 3.13253 -0.00000 -0.00000 -0.00002 -0.00002 3.13251 D26 0.01763 0.00000 -0.00001 0.00009 0.00007 0.01771 D27 -3.13297 -0.00000 -0.00002 0.00000 -0.00002 -3.13299 D28 -0.00964 -0.00000 0.00002 -0.00009 -0.00006 -0.00971 D29 3.13915 -0.00000 0.00000 -0.00001 -0.00001 3.13914 D30 -0.93647 -0.00000 -0.00000 -0.00000 -0.00000 -0.93647 D31 1.22131 -0.00000 0.00000 0.00000 0.00000 1.22132 D32 -3.01177 -0.00000 -0.00000 -0.00000 -0.00000 -3.01178 D33 -3.00714 0.00000 0.00000 0.00001 0.00001 -3.00713 D34 -0.84936 0.00000 0.00001 0.00001 0.00002 -0.84934 D35 1.20074 0.00000 0.00000 0.00001 0.00001 1.20075 D36 1.16897 0.00000 -0.00000 0.00001 0.00001 1.16898 D37 -2.95643 0.00000 -0.00000 0.00002 0.00002 -2.95641 D38 -0.90633 0.00000 -0.00000 0.00001 0.00001 -0.90632 D39 1.23627 0.00000 -0.00000 0.00004 0.00003 1.23631 D40 -0.84482 0.00000 -0.00001 0.00002 0.00002 -0.84480 D41 -2.95509 0.00000 -0.00001 0.00002 0.00002 -2.95507 D42 -2.98970 0.00000 -0.00001 0.00003 0.00002 -2.98968 D43 1.21239 -0.00000 -0.00001 0.00002 0.00000 1.21239 D44 -0.89788 -0.00000 -0.00001 0.00002 0.00000 -0.89788 D45 -0.88611 0.00000 -0.00000 0.00002 0.00002 -0.88609 D46 -2.96720 -0.00000 -0.00001 0.00001 0.00001 -2.96720 D47 1.20572 -0.00000 -0.00001 0.00001 0.00001 1.20572 D48 -3.05707 0.00000 -0.00001 -0.00000 -0.00001 -3.05708 D49 0.07319 0.00000 -0.00001 -0.00001 -0.00002 0.07318 D50 1.15569 -0.00000 -0.00000 -0.00001 -0.00001 1.15568 D51 -1.99723 -0.00000 -0.00001 -0.00001 -0.00002 -1.99725 D52 -0.95580 -0.00000 -0.00001 -0.00000 -0.00001 -0.95581 D53 2.17446 -0.00000 -0.00001 -0.00001 -0.00002 2.17444 D54 1.11575 -0.00000 -0.00001 0.00002 0.00001 1.11576 D55 -0.98280 -0.00000 -0.00000 0.00001 0.00001 -0.98279 D56 -3.07510 -0.00000 -0.00001 0.00002 0.00001 -3.07509 D57 -1.05358 0.00000 -0.00001 0.00001 -0.00000 -1.05358 D58 3.13106 0.00000 -0.00001 0.00001 -0.00000 3.13106 D59 1.03876 0.00000 -0.00002 0.00001 -0.00000 1.03876 D60 -3.12180 0.00000 -0.00001 0.00002 0.00001 -3.12179 D61 1.06284 0.00000 -0.00000 0.00001 0.00001 1.06285 D62 -1.02946 0.00000 -0.00001 0.00002 0.00001 -1.02945 D63 1.87938 -0.00000 0.00007 -0.00010 -0.00003 1.87935 D64 -1.25109 -0.00000 0.00005 -0.00005 0.00000 -1.25108 D65 -2.23747 -0.00000 0.00007 -0.00008 -0.00001 -2.23748 D66 0.91525 0.00000 0.00006 -0.00004 0.00002 0.91527 D67 -0.15507 -0.00000 0.00007 -0.00009 -0.00002 -0.15509 D68 2.99765 -0.00000 0.00005 -0.00004 0.00001 2.99766 D69 -0.00733 -0.00000 -0.00000 -0.00000 -0.00001 -0.00733 D70 3.12624 -0.00000 -0.00001 -0.00001 -0.00001 3.12622 D71 -3.13803 0.00000 0.00000 0.00000 0.00000 -3.13803 D72 -0.00446 -0.00000 -0.00000 -0.00000 -0.00001 -0.00447 D73 -3.12845 0.00000 0.00000 0.00000 0.00001 -3.12844 D74 0.01972 0.00000 0.00001 0.00001 0.00001 0.01973 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00001 -3.13252 D77 3.13664 -0.00000 -0.00000 -0.00000 -0.00000 3.13664 D78 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00084 D82 -3.14085 0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D85 0.00299 -0.00000 0.00002 -0.00007 -0.00005 0.00294 D86 -3.12636 -0.00000 -0.00001 -0.00003 -0.00003 -3.12640 D87 3.13050 -0.00000 0.00002 -0.00004 -0.00002 3.13048 D88 0.00115 -0.00000 -0.00001 0.00001 0.00000 0.00115 D89 -2.96744 -0.00000 -0.00015 -0.00003 -0.00018 -2.96763 D90 0.17619 -0.00000 -0.00015 -0.00003 -0.00018 0.17601 D91 0.18876 -0.00000 -0.00015 -0.00006 -0.00022 0.18854 D92 -2.95079 -0.00000 -0.00015 -0.00006 -0.00021 -2.95100 D93 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 -0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D99 -0.00248 0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13170 -0.00000 -0.00000 -0.00000 -0.00001 -3.13171 D102 0.02250 -0.00000 -0.00001 -0.00000 -0.00002 0.02248 D103 0.00786 0.00000 -0.00001 -0.00000 -0.00001 0.00785 D104 -3.12113 -0.00000 -0.00002 -0.00001 -0.00002 -3.12115 D105 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D106 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D107 -0.00618 0.00000 0.00001 0.00000 0.00001 -0.00617 D108 3.13903 0.00000 0.00001 0.00000 0.00001 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00001 -0.00426 D110 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12490 0.00000 0.00001 0.00000 0.00002 3.12491 D112 -0.01044 0.00000 0.00001 0.00000 0.00001 -0.01044 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00001 0.00000 0.00001 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000661 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-1.851596D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761739 -1.633391 2.627118 2 9 0 -3.562583 -1.017930 1.751514 3 9 0 -6.953732 -0.906115 -1.480575 4 8 0 -0.769908 0.275346 -1.203734 5 7 0 -2.138580 1.986164 0.763829 6 7 0 1.556251 -1.068474 0.257659 7 7 0 -1.855022 2.696587 -0.349565 8 7 0 -3.725925 3.486421 0.631438 9 7 0 8.613400 0.928540 -1.745732 10 6 0 -1.497819 -0.216282 -0.101844 11 6 0 -0.873143 -1.582675 0.305091 12 6 0 -1.381717 0.793653 1.067936 13 6 0 -2.971764 -0.418716 -0.466333 14 6 0 -0.802375 -2.536432 -0.888791 15 6 0 0.489257 -1.406131 0.914286 16 6 0 -3.934334 -0.803338 0.467816 17 6 0 -3.417846 -0.208369 -1.772188 18 6 0 2.655839 -0.964319 1.077987 19 6 0 -5.274518 -0.973781 0.158987 20 6 0 -4.752432 -0.368237 -2.134128 21 6 0 -3.260573 2.459089 1.325197 22 6 0 2.411805 -1.233958 2.402332 23 6 0 -5.660425 -0.748549 -1.155860 24 6 0 3.942943 -0.572109 0.491651 25 6 0 -2.835746 3.584715 -0.383538 26 6 0 5.139505 -0.645223 1.221726 27 6 0 3.982715 -0.108906 -0.832730 28 6 0 6.342374 -0.258814 0.652484 29 6 0 5.180207 0.278664 -1.413814 30 6 0 6.367688 0.206675 -0.671186 31 6 0 7.605384 0.604356 -1.263435 32 1 0 -1.531163 -2.008941 1.069204 33 1 0 -0.331178 1.063573 1.198368 34 1 0 -1.765309 0.383501 2.000730 35 1 0 -0.133859 -2.135478 -1.652067 36 1 0 -1.794116 -2.675010 -1.327337 37 1 0 -0.424616 -3.511466 -0.570280 38 1 0 -0.985275 1.225034 -1.278212 39 1 0 -2.686436 0.082857 -2.517863 40 1 0 -5.988723 -1.269180 0.918853 41 1 0 -5.088923 -0.202995 -3.151889 42 1 0 -3.686688 2.036322 2.223951 43 1 0 3.095113 -1.209657 3.239884 44 1 0 -2.900170 4.328138 -1.165968 45 1 0 5.137207 -1.017943 2.241002 46 1 0 3.057223 -0.055449 -1.395954 47 1 0 7.264049 -0.319707 1.222160 48 1 0 5.203798 0.638761 -2.437402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454800 0.000000 3 F 8.771007 4.686021 0.000000 4 O 4.545838 4.266742 6.301759 0.000000 5 N 4.998488 3.468125 6.048828 2.944736 0.000000 6 N 2.562170 5.332600 8.687211 3.058192 4.820664 7 N 5.869991 4.596514 6.344721 2.787380 1.350834 8 N 7.094671 4.644398 5.845829 4.734649 2.188142 9 N 9.345260 12.816943 15.677112 9.421617 11.091507 10 C 3.815893 2.888049 5.669546 1.409153 2.451680 11 C 2.840286 3.105506 6.373374 2.395715 3.814235 12 C 3.593883 2.916383 6.358575 2.409032 1.444785 13 C 4.998392 2.372124 4.137911 2.423563 2.826826 14 C 3.952664 4.110451 6.391191 2.829548 4.997047 15 C 1.749196 4.155605 7.834759 2.983097 4.293696 16 C 5.234948 1.353561 3.594934 3.737812 3.330718 17 C 6.233259 3.618399 3.615851 2.751127 3.589412 18 C 2.536746 6.255021 9.944520 4.298692 5.638306 19 C 6.554629 2.338549 2.347872 4.869173 4.354448 20 C 7.394334 4.115344 2.358424 4.140089 4.557805 21 C 5.884079 3.516052 5.730304 4.167450 1.340769 22 C 1.712540 6.013613 10.143852 5.040338 5.810325 23 C 7.505868 3.595320 1.342725 4.996780 4.854612 24 C 3.975751 7.623577 11.078752 5.079711 6.603314 25 C 7.016736 5.125532 6.191030 3.986519 2.087548 26 C 4.702811 8.726163 12.394227 6.453794 7.752702 27 C 4.966819 8.027214 10.984585 4.782543 6.663976 28 C 6.077181 9.994614 13.481668 7.369900 8.773762 29 C 6.285535 9.388122 12.191826 5.953823 7.824470 30 C 6.759535 10.294631 13.392298 7.157765 8.808090 31 C 8.184093 11.680977 14.638870 8.381964 10.048085 32 H 2.797416 2.360999 6.092770 3.311151 4.052539 33 H 3.241822 3.883375 7.410440 2.565907 2.075259 34 H 3.293356 2.292665 6.379838 3.357248 2.058588 35 H 4.400638 4.958772 6.931912 2.533304 5.181061 36 H 4.822352 3.918254 5.456566 3.125521 5.120369 37 H 3.893322 4.631985 7.088430 3.854923 5.911130 38 H 5.145314 4.566469 6.340759 0.976646 2.465636 39 H 6.426994 4.495214 4.501538 2.331752 3.833044 40 H 6.972773 2.577325 2.611573 5.841829 5.044294 41 H 8.347048 5.199730 2.600996 4.762144 5.369339 42 H 5.780818 3.093066 5.749350 4.832977 2.128641 43 H 2.449421 6.824729 11.106491 6.073661 6.613294 44 H 7.958449 6.126250 6.627802 4.578709 3.128734 45 H 4.435378 8.713550 12.651223 6.959368 8.008980 46 H 4.893287 7.392885 10.047388 3.846206 5.985751 47 H 6.780834 10.862030 14.484265 8.413293 9.692086 48 H 7.109425 9.856017 12.292586 6.110578 8.122431 6 7 8 9 10 6 N 0.000000 7 N 5.116756 0.000000 8 N 6.984853 2.255324 0.000000 9 N 7.602959 10.708086 12.823908 0.000000 10 C 3.191053 2.945126 4.383169 10.307750 0.000000 11 C 2.483669 4.439003 5.825857 10.025296 1.556549 12 C 3.571516 2.419604 3.596782 10.384473 1.549786 13 C 4.631337 3.311474 4.126010 11.733200 1.531779 14 C 3.005390 5.365009 6.865348 10.069617 2.546767 15 C 1.297555 4.891345 6.464119 8.861607 2.529176 16 C 5.501000 4.152244 4.297935 12.858648 2.570167 17 C 5.440745 3.592359 4.418575 12.084872 2.544919 18 C 1.375819 5.982307 7.793292 6.859215 4.382286 19 C 6.832139 5.042141 4.744972 14.146415 3.860738 20 C 6.783102 4.579607 4.853913 13.434208 3.840023 21 C 6.065075 2.199275 1.324109 12.359790 3.507330 22 C 2.314947 6.420898 7.942907 7.768051 4.753075 23 C 7.360761 5.196168 4.987153 14.384110 4.326840 24 C 2.448964 6.708831 8.677715 5.391753 5.484590 25 C 6.430626 1.323536 1.353609 11.831897 4.039428 26 C 3.734738 7.909491 9.798713 4.832234 6.781585 27 C 2.827976 6.494875 8.630950 4.832505 5.530097 28 C 4.870155 8.771305 10.742340 3.509816 7.876512 29 C 4.212085 7.514880 9.684624 3.509889 6.823655 30 C 5.063466 8.597445 10.692736 2.592095 7.897420 31 C 6.457870 9.732002 11.844636 1.163530 9.213633 32 H 3.327944 4.925422 5.933601 10.929996 2.141517 33 H 2.998825 2.717523 4.209027 9.417613 2.165555 34 H 4.022349 3.298834 3.917536 11.047653 2.202751 35 H 2.764421 5.292236 7.051460 9.268846 2.819022 36 H 4.039571 5.460202 6.747735 11.021660 2.763145 37 H 3.252311 6.374535 7.830274 10.138099 3.497061 38 H 3.752125 1.945331 4.033832 9.614626 1.929749 39 H 5.198988 3.496333 4.752145 11.357713 2.709140 40 H 7.576549 5.867169 5.274334 15.005065 4.724261 41 H 7.518805 5.169015 5.457392 13.820684 4.711580 42 H 6.402693 3.227063 2.154164 12.972191 3.908286 43 H 3.358823 7.255806 8.682379 7.738200 5.766191 44 H 7.142117 2.102572 2.149658 12.018972 4.873469 45 H 4.093830 8.330668 10.071499 5.636200 7.082030 46 H 2.452258 5.727022 7.916202 5.653466 4.738037 47 H 5.836940 9.732718 11.645389 3.491024 8.861941 48 H 4.845885 7.643340 9.862398 3.491098 7.148258 11 12 13 14 15 11 C 0.000000 12 C 2.547060 0.000000 13 C 2.520735 2.520332 0.000000 14 C 1.529710 3.905622 3.060954 0.000000 15 C 1.502804 2.891920 3.854837 2.489374 0.000000 16 C 3.163027 3.070242 1.395389 3.827945 4.486742 17 C 3.560803 3.635406 1.395884 3.611227 4.890525 18 C 3.665167 4.403683 5.861103 4.277733 2.217222 19 C 4.445695 4.370803 2.449857 4.851781 5.829109 20 C 4.740626 4.792174 2.440259 4.674921 6.151858 21 C 4.803779 2.523878 3.402169 5.991637 5.400925 22 C 3.912916 4.503624 6.154403 4.781097 2.437235 23 C 5.074269 5.062707 2.795198 5.183483 6.522002 24 C 4.924503 5.527152 6.982438 5.318104 3.578010 25 C 5.570273 3.465690 4.006597 6.469801 6.135840 26 C 6.153939 6.679846 8.288156 6.583076 4.722108 27 C 5.200576 5.762315 6.971012 5.365922 4.115715 28 C 7.344180 7.806527 9.382457 7.655751 5.970248 29 C 6.562184 7.034425 8.236425 6.632625 5.501236 30 C 7.522269 7.963816 9.362609 7.679961 6.298478 31 C 8.895437 9.286501 10.656365 8.983058 7.708683 32 H 1.094789 2.806576 2.638565 2.154791 2.114113 33 H 2.845048 1.092474 3.455590 4.187875 2.617872 34 H 2.745361 1.088795 2.861030 4.219311 3.076721 35 H 2.163931 4.187526 3.522349 1.090995 2.739779 36 H 2.169379 4.235449 2.686828 1.093195 3.442197 37 H 2.165106 4.704662 4.007976 1.093088 2.733411 38 H 3.225314 2.418195 2.703183 3.785991 3.728850 39 H 3.745810 3.881427 2.131141 3.614448 4.907317 40 H 5.161796 5.049952 3.426962 5.636639 6.479429 41 H 5.623792 5.704701 3.426530 5.379688 7.006955 42 H 4.969427 2.862427 3.711598 6.238470 5.568144 43 H 4.949668 5.364011 7.153225 5.830669 3.498213 44 H 6.419546 4.448439 4.798671 7.183307 6.978360 45 H 6.339636 6.866901 8.569956 6.883317 4.849155 46 H 4.546839 5.147418 6.111043 4.616166 3.708908 47 H 8.285529 8.718521 10.374617 8.627699 6.868254 48 H 7.027464 7.461929 8.476036 6.968082 6.135332 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620318 6.751637 0.000000 19 C 1.385828 2.786131 7.983434 0.000000 20 C 2.762012 1.392006 8.096634 2.428505 0.000000 21 C 3.439839 4.090704 6.839938 4.147363 4.710239 22 C 6.648404 7.243154 1.373371 8.011233 8.523804 23 C 2.370383 2.387638 8.613760 1.388696 1.387839 24 C 7.880706 7.709636 1.467738 9.232204 9.085473 25 C 4.602903 4.081014 7.279235 5.198253 4.729068 26 C 9.106478 9.076487 2.508202 10.473263 10.449349 27 C 8.053156 7.460615 2.478542 9.350288 8.835366 28 C 10.292781 10.057011 3.777477 11.649331 11.439926 29 C 9.369425 8.619289 3.758525 10.646295 9.979712 30 C 10.413891 9.856021 4.267160 11.731310 11.230664 31 C 11.753465 11.064852 5.695699 13.053953 12.426571 32 H 2.755064 3.856831 4.315356 3.989080 4.830096 33 H 4.123323 4.468730 3.612355 5.446809 5.718662 34 H 2.909138 4.161262 4.713239 4.189127 5.156071 35 H 4.551056 3.809560 4.075196 5.572776 4.968575 36 H 3.362479 2.986421 5.339864 4.149282 3.837154 37 H 4.552991 4.616759 4.323650 5.522068 5.572746 38 H 3.982444 2.866366 4.858256 5.029705 4.178825 39 H 3.355126 1.084345 6.524309 3.870424 2.149205 40 H 2.154287 3.869939 8.651399 1.083856 3.414792 41 H 3.846525 2.167050 8.857359 3.404477 1.084605 42 H 3.347986 4.591300 7.109482 3.980703 5.090242 43 H 7.567205 8.279014 2.219674 8.921787 9.548401 44 H 5.483685 4.606017 7.994665 5.958472 5.140443 45 H 9.245707 9.484199 2.740925 10.617945 10.833690 46 H 7.274260 6.487793 2.665996 8.525203 7.850698 47 H 11.234176 11.094205 4.655310 12.600548 12.476492 48 H 9.696670 8.688664 4.628166 10.914973 10.011620 21 22 23 24 25 21 C 0.000000 22 C 6.853808 0.000000 23 C 4.712099 8.835001 0.000000 24 C 7.859618 2.536361 9.745260 0.000000 25 C 2.089806 7.649671 5.229958 7.999735 0.000000 26 C 8.955934 3.029981 11.059027 1.403608 9.169181 27 C 7.982260 3.768173 9.669731 1.403611 7.767627 28 C 10.002806 4.411604 12.148133 2.425138 10.004196 29 C 9.138008 4.951267 10.892245 2.425992 8.731950 30 C 10.087732 5.212576 12.075714 2.799658 9.808012 31 C 11.322988 6.617440 13.335052 4.228223 10.893758 32 H 4.797883 4.233772 4.856985 5.688927 5.924642 33 H 3.247292 3.775200 6.101396 4.630660 3.889916 34 H 2.645793 4.497304 5.139798 5.981192 4.132595 35 H 6.304799 4.871478 5.719504 4.864150 6.452129 36 H 5.961997 5.803174 4.323078 6.375323 6.415599 37 H 6.876265 4.697739 5.948976 5.370576 7.496947 38 H 3.671187 5.579713 5.076123 5.536196 3.129342 39 H 4.554693 7.206551 3.375041 7.309912 4.103736 40 H 4.637662 8.530581 2.164086 9.965259 5.932772 41 H 5.520314 9.390058 2.146713 9.746088 5.204548 42 H 1.080770 6.922295 4.803567 8.247184 3.149701 43 H 7.584225 1.081200 9.807886 2.945856 8.443357 44 H 3.135146 8.478606 5.778569 8.578363 1.081215 45 H 9.135160 2.738705 11.322548 2.164547 9.572912 46 H 7.324077 4.028948 8.748452 2.148136 7.000205 47 H 10.885770 5.076705 13.148418 3.409853 10.946627 48 H 9.440144 5.892820 11.027162 3.411058 8.805184 26 27 28 29 30 26 C 0.000000 27 C 2.417972 0.000000 28 C 1.385728 2.792190 0.000000 29 C 2.793080 1.386310 2.430865 0.000000 30 C 2.411904 2.411179 1.403362 1.402423 0.000000 31 C 3.717261 3.717254 2.451734 2.451565 1.428565 32 H 6.810345 6.134357 8.076459 7.512723 8.386284 33 H 5.731396 4.910167 6.825174 6.149386 7.007448 34 H 7.024356 6.427344 8.244081 7.740174 8.562480 35 H 6.187723 4.660954 7.125617 5.841587 6.979823 36 H 7.661126 6.340450 8.715513 7.574487 8.680420 37 H 6.510459 5.574124 7.607040 6.818407 7.744040 38 H 6.874626 5.163214 7.721647 6.239165 7.447926 39 H 8.704020 6.881425 9.575345 7.946152 9.241358 40 H 11.149821 10.190380 12.375288 11.514432 12.545408 41 H 11.133051 9.363865 12.047860 10.426310 11.729265 42 H 9.278838 8.530243 10.407653 9.743948 10.621672 43 H 2.927641 4.311111 4.259512 5.312214 5.292657 44 H 9.750476 8.195884 10.477190 9.041690 10.155022 45 H 1.085287 3.406909 2.133563 3.878236 3.390370 46 H 3.396465 1.084718 3.876812 2.149189 3.398996 47 H 2.149337 3.877391 1.085229 3.413034 2.159931 48 H 3.878398 2.150586 3.413121 1.085338 2.158902 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.322282 3.301058 0.000000 34 H 9.925394 2.578051 1.778486 0.000000 35 H 8.219100 3.061664 4.289270 4.727559 0.000000 36 H 9.955346 2.501240 4.743034 4.520106 1.775668 37 H 9.049936 2.483936 4.905897 4.855752 1.774301 38 H 8.613065 4.033231 2.566585 3.473916 3.486792 39 H 10.381093 4.310142 4.507706 4.621314 3.490882 40 H 13.895044 4.521028 6.125983 4.662514 6.452870 41 H 12.859374 5.808333 6.570013 6.159536 5.525995 42 H 11.904759 4.726932 3.641086 2.544276 6.711931 43 H 6.626693 5.172343 4.590733 5.262828 5.934188 44 H 11.146421 6.857751 4.779873 5.184211 7.047489 45 H 4.583102 6.842685 5.943318 7.047447 6.647481 46 H 4.597681 5.562951 4.411800 5.914977 3.817737 47 H 2.673683 8.957268 7.720201 9.090103 8.141698 48 H 2.673387 8.041537 6.635906 8.266234 6.066608 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983338 4.821819 0.000000 39 H 3.133595 4.672051 2.394838 0.000000 40 H 4.961497 6.180991 6.006886 4.954202 0.000000 41 H 4.505065 6.274269 4.731792 2.501129 4.303177 42 H 6.195977 7.016181 4.496773 5.225067 4.234263 43 H 6.849184 5.674871 6.556712 8.261268 9.375863 44 H 7.091790 8.242731 3.648106 4.460462 6.724255 45 H 7.970078 6.712290 7.409494 9.223228 11.207030 46 H 5.513828 4.974836 4.242086 5.853838 9.415976 47 H 9.700399 8.515617 8.757250 10.637761 13.290201 48 H 7.822028 7.238064 6.323928 7.910201 11.839645 41 42 43 44 45 41 H 0.000000 42 H 5.990030 0.000000 43 H 10.432957 7.586919 0.000000 44 H 5.409778 4.166843 9.274811 0.000000 45 H 11.589700 9.337556 2.281374 10.236574 0.000000 46 H 8.334553 7.934706 4.777512 7.399950 4.298857 47 H 13.105031 11.246026 4.716275 11.428777 2.459477 48 H 10.351770 10.135193 6.332044 8.994573 4.963524 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.484819 4.307632 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865549 0.0628089 0.0601900 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1911540121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1368953624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000002 0.000004 0.000003 Rot= 1.000000 -0.000002 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2455 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 5 cycles NFock= 5 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 0.000001534 -0.000003518 -0.000000609 2 9 0.000000767 -0.000001287 0.000002603 3 9 0.000004633 0.000001316 0.000004311 4 8 -0.000003408 0.000000484 0.000004238 5 7 0.000007599 -0.000004114 -0.000000301 6 7 0.000001513 -0.000001500 -0.000003664 7 7 0.000000306 -0.000000170 0.000002429 8 7 -0.000003701 -0.000004250 0.000004515 9 7 0.000001913 0.000002369 -0.000004973 10 6 0.000003711 0.000002524 -0.000003465 11 6 -0.000000942 -0.000002432 0.000001378 12 6 -0.000003193 0.000001049 0.000001995 13 6 0.000000835 0.000000294 0.000002992 14 6 0.000000144 0.000000127 -0.000003573 15 6 -0.000001454 0.000001233 0.000000198 16 6 -0.000003816 -0.000000433 -0.000001293 17 6 -0.000002599 0.000001010 0.000000054 18 6 -0.000001483 -0.000002480 -0.000002257 19 6 0.000006322 -0.000000283 0.000006715 20 6 0.000001938 0.000002078 0.000002537 21 6 -0.000004235 0.000005555 0.000003649 22 6 0.000001941 0.000000909 -0.000001991 23 6 -0.000009236 0.000000373 -0.000002472 24 6 0.000001772 0.000000002 -0.000000250 25 6 0.000001258 0.000000787 0.000006179 26 6 0.000000877 -0.000001531 -0.000000926 27 6 0.000000433 0.000001920 -0.000006375 28 6 0.000002240 -0.000000965 -0.000000535 29 6 -0.000002741 0.000001051 -0.000003146 30 6 0.000000319 0.000001424 -0.000004678 31 6 -0.000005213 -0.000001253 0.000000100 32 1 0.000001612 -0.000001182 -0.000002218 33 1 0.000000189 -0.000000955 0.000000370 34 1 0.000002186 -0.000000579 0.000001410 35 1 -0.000000596 0.000000786 -0.000001585 36 1 -0.000000036 0.000001283 -0.000000156 37 1 -0.000000568 0.000000987 -0.000001305 38 1 -0.000001082 -0.000000246 0.000001128 39 1 -0.000000891 0.000001669 0.000001184 40 1 -0.000000840 -0.000000765 0.000001318 41 1 -0.000001887 0.000001939 0.000001752 42 1 0.000002487 -0.000001528 0.000002967 43 1 0.000001228 -0.000002451 -0.000001879 44 1 0.000000012 0.000000145 0.000004036 45 1 0.000001078 -0.000000975 -0.000003958 46 1 -0.000000310 0.000000703 -0.000000527 47 1 0.000000467 -0.000000768 -0.000003791 48 1 -0.000001084 0.000001646 -0.000002131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009236 RMS 0.000002589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005556 RMS 0.000001058 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= -1.82D-09 DEPred=-1.85D-09 R= 9.84D-01 Trust test= 9.84D-01 RLast= 5.27D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00122 0.00287 0.00376 0.00602 0.00681 Eigenvalues --- 0.00854 0.01025 0.01260 0.01379 0.01519 Eigenvalues --- 0.01808 0.01851 0.01861 0.02048 0.02059 Eigenvalues --- 0.02121 0.02128 0.02144 0.02165 0.02168 Eigenvalues --- 0.02180 0.02181 0.02197 0.02198 0.02201 Eigenvalues --- 0.02222 0.02232 0.02244 0.02252 0.02263 Eigenvalues --- 0.02429 0.02482 0.02513 0.02751 0.03961 Eigenvalues --- 0.04490 0.04920 0.05202 0.05558 0.05628 Eigenvalues --- 0.05655 0.05699 0.05977 0.06655 0.06742 Eigenvalues --- 0.07535 0.07886 0.08535 0.09206 0.12773 Eigenvalues --- 0.14892 0.15769 0.15946 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16016 Eigenvalues --- 0.16060 0.16126 0.16324 0.16590 0.17026 Eigenvalues --- 0.17489 0.19274 0.20424 0.22001 0.22313 Eigenvalues --- 0.22724 0.22826 0.23448 0.23930 0.24220 Eigenvalues --- 0.24501 0.24811 0.24832 0.24982 0.25008 Eigenvalues --- 0.25170 0.25298 0.25877 0.26141 0.27419 Eigenvalues --- 0.27885 0.28791 0.29502 0.30835 0.31811 Eigenvalues --- 0.32517 0.33129 0.34132 0.34249 0.34453 Eigenvalues --- 0.34461 0.34607 0.34694 0.34842 0.35341 Eigenvalues --- 0.35342 0.35409 0.35416 0.35485 0.35525 Eigenvalues --- 0.35572 0.35886 0.35922 0.36056 0.36193 Eigenvalues --- 0.36970 0.41250 0.41552 0.42281 0.42739 Eigenvalues --- 0.43034 0.44240 0.45056 0.45649 0.46165 Eigenvalues --- 0.46549 0.46839 0.47390 0.47493 0.48179 Eigenvalues --- 0.48257 0.49138 0.49359 0.49896 0.52061 Eigenvalues --- 0.52983 0.53748 0.55958 0.57227 0.60899 Eigenvalues --- 0.63565 0.65492 1.26899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.15674006D-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= 1.21678156D-03 Quartic linear search produced a step of -0.03805. Iteration 1 RMS(Cart)= 0.00010158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00001 -0.00001 3.30549 R2 3.23623 0.00000 -0.00000 0.00000 0.00000 3.23623 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53738 -0.00001 -0.00000 -0.00001 -0.00001 2.53738 R5 2.66291 -0.00000 -0.00000 -0.00000 -0.00000 2.66291 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73025 -0.00000 0.00000 -0.00001 -0.00001 2.73024 R9 2.53369 0.00001 -0.00000 0.00001 0.00001 2.53369 R10 2.45202 0.00000 -0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00001 -0.00001 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R15 2.19875 0.00000 -0.00000 0.00000 0.00000 2.19875 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92867 0.00000 -0.00000 0.00000 0.00000 2.92867 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00001 0.00001 2.89074 R20 2.83989 -0.00000 -0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 -0.00000 0.00001 0.00000 2.63691 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61884 -0.00000 0.00000 -0.00001 -0.00001 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00001 0.00001 2.77363 R34 2.62426 0.00000 -0.00000 0.00001 0.00001 2.62426 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65244 0.00000 -0.00000 0.00001 0.00001 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05090 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61975 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 -0.00000 0.00001 0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69960 -0.00000 0.00000 -0.00001 -0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09163 0.00000 -0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26710 -0.00000 0.00000 -0.00001 -0.00001 2.26709 A6 1.95539 -0.00000 -0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00001 -0.00001 1.79108 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 0.00000 -0.00001 -0.00001 1.90092 A11 1.93595 -0.00000 -0.00000 -0.00001 -0.00001 1.93595 A12 1.92267 0.00000 0.00000 0.00001 0.00001 1.92268 A13 1.90961 -0.00000 -0.00000 0.00000 0.00000 1.90961 A14 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94105 A16 1.94623 0.00000 -0.00000 0.00000 0.00000 1.94624 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00001 -0.00001 1.90685 A20 1.88357 0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91745 -0.00000 -0.00000 -0.00001 -0.00001 1.91744 A22 1.90175 0.00000 -0.00000 0.00000 0.00000 1.90176 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89986 A25 1.95496 0.00000 0.00000 0.00001 0.00001 1.95496 A26 1.90665 -0.00000 -0.00000 0.00000 0.00000 1.90665 A27 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A28 2.10621 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A29 2.03462 -0.00000 -0.00000 0.00000 0.00000 2.03462 A30 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A31 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92274 -0.00000 0.00000 -0.00001 -0.00001 1.92273 A33 1.89845 0.00000 -0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 0.00000 1.89644 A35 1.89371 0.00000 -0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 -0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00001 0.00001 2.12106 A38 2.17842 -0.00000 0.00000 -0.00001 -0.00001 2.17841 A39 2.08190 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-0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000617 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-8.204042D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761757 -1.633298 2.627120 2 9 0 -3.562585 -1.017895 1.751518 3 9 0 -6.953706 -0.906111 -1.480597 4 8 0 -0.769915 0.275443 -1.203706 5 7 0 -2.138665 1.986174 0.763883 6 7 0 1.556288 -1.068455 0.257651 7 7 0 -1.855175 2.696614 -0.349519 8 7 0 -3.726186 3.486247 0.631457 9 7 0 8.613487 0.928355 -1.745754 10 6 0 -1.497812 -0.216223 -0.101828 11 6 0 -0.873112 -1.582615 0.305076 12 6 0 -1.381735 0.793704 1.067966 13 6 0 -2.971754 -0.418675 -0.466327 14 6 0 -0.802317 -2.536346 -0.888827 15 6 0 0.489282 -1.406065 0.914287 16 6 0 -3.934328 -0.803309 0.467817 17 6 0 -3.417828 -0.208328 -1.772184 18 6 0 2.655872 -0.964293 1.077979 19 6 0 -5.274505 -0.973763 0.158977 20 6 0 -4.752410 -0.368208 -2.134136 21 6 0 -3.260714 2.458991 1.325242 22 6 0 2.411829 -1.233883 2.402334 23 6 0 -5.660406 -0.748530 -1.155876 24 6 0 3.942991 -0.572128 0.491641 25 6 0 -2.835999 3.584633 -0.383503 26 6 0 5.139540 -0.645220 1.221741 27 6 0 3.982786 -0.108993 -0.832767 28 6 0 6.342422 -0.258855 0.652498 29 6 0 5.180290 0.278532 -1.413852 30 6 0 6.367758 0.206566 -0.671199 31 6 0 7.605466 0.604202 -1.263446 32 1 0 -1.531127 -2.008916 1.069173 33 1 0 -0.331207 1.063673 1.198374 34 1 0 -1.765286 0.383525 2.000765 35 1 0 -0.133788 -2.135375 -1.652083 36 1 0 -1.794049 -2.674919 -1.327390 37 1 0 -0.424561 -3.511383 -0.570323 38 1 0 -0.985343 1.225117 -1.278190 39 1 0 -2.686412 0.082906 -2.517850 40 1 0 -5.988719 -1.269170 0.918831 41 1 0 -5.088895 -0.202967 -3.151900 42 1 0 -3.686782 2.036196 2.224004 43 1 0 3.095135 -1.209575 3.239887 44 1 0 -2.900496 4.328033 -1.165948 45 1 0 5.137219 -1.017884 2.241036 46 1 0 3.057302 -0.055556 -1.396003 47 1 0 7.264088 -0.319729 1.222189 48 1 0 5.203902 0.638575 -2.437459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454811 0.000000 3 F 8.771004 4.686018 0.000000 4 O 4.545827 4.266741 6.301746 0.000000 5 N 4.998468 3.468056 6.048771 2.944738 0.000000 6 N 2.562169 5.332641 8.687224 3.058243 4.820758 7 N 5.869995 4.596432 6.344603 2.787381 1.350834 8 N 7.094649 4.644201 5.845552 4.734620 2.188145 9 N 9.345253 12.817002 15.677151 9.421696 11.091710 10 C 3.815876 2.888054 5.669544 1.409151 2.451673 11 C 2.840291 3.105538 6.373375 2.395715 3.814234 12 C 3.593864 2.916375 6.358569 2.409027 1.444782 13 C 4.998382 2.372126 4.137908 2.423556 2.826792 14 C 3.952683 4.110499 6.391201 2.829551 4.997046 15 C 1.749192 4.155630 7.834762 2.983110 4.293718 16 C 5.234949 1.353562 3.594931 3.737808 3.330658 17 C 6.233245 3.618402 3.615848 2.751116 3.589391 18 C 2.536745 6.255057 9.944530 4.298727 5.638395 19 C 6.554630 2.338547 2.347871 4.869163 4.354380 20 C 7.394325 4.115347 2.358423 4.140078 4.557772 21 C 5.884045 3.515903 5.730169 4.167437 1.340773 22 C 1.712542 6.013638 10.143857 5.040346 5.810360 23 C 7.505868 3.595324 1.342721 4.996770 4.854559 24 C 3.975751 7.623626 11.078775 5.079770 6.603451 25 C 7.016730 5.125379 6.190792 3.986498 2.087543 26 C 4.702804 8.726198 12.394244 6.453842 7.752814 27 C 4.966825 8.027283 10.984623 4.782631 6.664171 28 C 6.077174 9.994656 13.481693 7.369960 8.773904 29 C 6.285537 9.388193 12.191870 5.953916 7.824684 30 C 6.759531 10.294688 13.392333 7.157842 8.808275 31 C 8.184086 11.681035 14.638910 8.382044 10.048283 32 H 2.797428 2.361046 6.092772 3.311151 4.052536 33 H 3.241842 3.883388 7.410427 2.565884 2.075258 34 H 3.293303 2.292682 6.379871 3.357243 2.058585 35 H 4.400642 4.958822 6.931939 2.533326 5.181080 36 H 4.822372 3.918306 5.456575 3.125506 5.120349 37 H 3.893352 4.632022 7.088426 3.854931 5.911125 38 H 5.145322 4.566444 6.340698 0.976646 2.465648 39 H 6.426970 4.495214 4.501539 2.331738 3.833044 40 H 6.972788 2.577331 2.611563 5.841824 5.044224 41 H 8.347038 5.199735 2.600997 4.762134 5.369316 42 H 5.780760 3.092918 5.749264 4.832966 2.128643 43 H 2.449424 6.824751 11.106496 6.073666 6.613325 44 H 7.958450 6.126086 6.627502 4.578678 3.128728 45 H 4.435365 8.713566 12.651226 6.959395 8.009047 46 H 4.893292 7.392962 10.047431 3.846314 5.985970 47 H 6.780826 10.862067 14.484287 8.413347 9.692213 48 H 7.109432 9.856101 12.292643 6.110688 8.122678 6 7 8 9 10 6 N 0.000000 7 N 5.116881 0.000000 8 N 6.984953 2.255331 0.000000 9 N 7.602956 10.708366 12.824253 0.000000 10 C 3.191089 2.945111 4.383109 10.307809 0.000000 11 C 2.483665 4.439002 5.825797 10.025290 1.556550 12 C 3.571585 2.419602 3.596774 10.384585 1.549788 13 C 4.631363 3.311407 4.125860 11.733253 1.531780 14 C 3.005351 5.365001 6.865268 10.069551 2.546773 15 C 1.297557 4.891386 6.464123 8.861606 2.529181 16 C 5.501031 4.152153 4.297720 12.858703 2.570170 17 C 5.440760 3.592290 4.418423 12.084920 2.544919 18 C 1.375817 5.982435 7.793417 6.859211 4.382310 19 C 6.832162 5.042028 4.744704 14.146461 3.860737 20 C 6.783116 4.579515 4.853706 13.434252 3.840023 21 C 6.065157 2.199279 1.324106 12.360037 3.507295 22 C 2.314948 6.420967 7.942975 7.768041 4.753078 23 C 7.360780 5.196057 4.986894 14.384155 4.326841 24 C 2.448967 6.709020 8.677916 5.391746 5.484634 25 C 6.430745 1.323536 1.353609 11.832255 4.039380 26 C 3.734741 7.909661 9.798905 4.832233 6.781616 27 C 2.827980 6.495133 8.631220 4.832497 5.530165 28 C 4.870157 8.771512 10.742583 3.509818 7.876553 29 C 4.212088 7.515164 9.684939 3.509882 6.823727 30 C 5.063466 8.597700 10.693032 2.592093 7.897477 31 C 6.457869 9.732275 11.844964 1.163531 9.213692 32 H 3.327938 4.925414 5.933523 10.929985 2.141518 33 H 2.998927 2.717525 4.209055 9.417736 2.165554 34 H 4.022381 3.298832 3.917527 11.047723 2.202757 35 H 2.764373 5.292255 7.051419 9.268767 2.819042 36 H 4.039535 5.460159 6.747608 11.021589 2.763141 37 H 3.252261 6.374530 7.830187 10.138008 3.497061 38 H 3.752221 1.945338 4.033817 9.614792 1.929744 39 H 5.198994 3.496296 4.752052 11.357756 2.709135 40 H 7.576581 5.867055 5.274053 15.005118 4.724265 41 H 7.518814 5.168932 5.457204 13.820724 4.711580 42 H 6.402748 3.227065 2.154160 12.972390 3.908257 43 H 3.358824 7.255874 8.682457 7.738190 5.766192 44 H 7.142244 2.102566 2.149658 12.019393 4.873412 45 H 4.093830 8.330788 10.071638 5.636203 7.082041 46 H 2.452259 5.727302 7.916481 5.653459 4.738118 47 H 5.836944 9.732911 11.645623 3.491028 8.861977 48 H 4.845891 7.643663 9.862756 3.491088 7.148345 11 12 13 14 15 11 C 0.000000 12 C 2.547074 0.000000 13 C 2.520737 2.520333 0.000000 14 C 1.529713 3.905636 3.060963 0.000000 15 C 1.502806 2.891938 3.854841 2.489374 0.000000 16 C 3.163044 3.070238 1.395391 3.827976 4.486756 17 C 3.560794 3.635408 1.395884 3.611217 4.890522 18 C 3.665164 4.403739 5.861122 4.277703 2.217221 19 C 4.445706 4.370796 2.449855 4.851806 5.829118 20 C 4.740621 4.792175 2.440260 4.674917 6.151858 21 C 4.803743 2.523873 3.402084 5.991595 5.400927 22 C 3.912920 4.503640 6.154408 4.781097 2.437236 23 C 5.074275 5.062705 2.795198 5.183496 6.522008 24 C 4.924504 5.527237 6.982474 5.318063 3.578014 25 C 5.570234 3.465679 4.006465 6.469745 6.135863 26 C 6.153939 6.679908 8.288183 6.583048 4.722109 27 C 5.200576 5.762441 6.971069 5.365855 4.115722 28 C 7.344179 7.806605 9.382493 7.655713 5.970249 29 C 6.562184 7.034557 8.236488 6.632555 5.501242 30 C 7.522266 7.963923 9.362659 7.679903 6.298479 31 C 8.895432 9.286612 10.656418 8.982995 7.708682 32 H 1.094788 2.806599 2.638566 2.154788 2.114112 33 H 2.845080 1.092473 3.455585 4.187898 2.617922 34 H 2.745367 1.088794 2.861055 4.219325 3.076710 35 H 2.163935 4.187545 3.522375 1.090994 2.739774 36 H 2.169378 4.235455 2.686830 1.093194 3.442195 37 H 2.165103 4.704672 4.007973 1.093087 2.733411 38 H 3.225319 2.418200 2.703146 3.785988 3.728886 39 H 3.745788 3.881429 2.131139 3.614418 4.907304 40 H 5.161819 5.049950 3.426964 5.636677 6.479449 41 H 5.623783 5.704705 3.426532 5.379676 7.006952 42 H 4.969387 2.862421 3.711541 6.238429 5.568126 43 H 4.949672 5.364022 7.153229 5.830672 3.498213 44 H 6.419498 4.448426 4.798519 7.183235 6.978385 45 H 6.339632 6.866928 8.569965 6.883303 4.849151 46 H 4.546837 5.147565 6.111110 4.616081 3.708914 47 H 8.285530 8.718588 10.374649 8.627669 6.868256 48 H 7.027467 7.462083 8.476113 6.968003 6.135341 16 17 18 19 20 16 C 0.000000 17 C 2.374527 0.000000 18 C 6.620344 6.751647 0.000000 19 C 1.385824 2.786130 7.983453 0.000000 20 C 2.762016 1.392006 8.096643 2.428507 0.000000 21 C 3.439700 4.090638 6.840029 4.147207 4.710149 22 C 6.648418 7.243153 1.373372 8.011245 8.523806 23 C 2.370385 2.387637 8.613776 1.388700 1.387838 24 C 7.880747 7.709663 1.467740 9.232237 9.085498 25 C 4.602728 4.080871 7.279375 5.198034 4.728879 26 C 9.106507 9.076508 2.508203 10.473286 10.449369 27 C 8.053217 7.460660 2.478546 9.350338 8.835406 28 C 10.292819 10.057042 3.777477 11.649362 11.439955 29 C 9.369489 8.619343 3.758527 10.646350 9.979760 30 C 10.413943 9.856064 4.267158 11.731354 11.230703 31 C 11.753519 11.064900 5.695694 13.053999 12.426615 32 H 2.755085 3.856820 4.315353 3.989094 4.830090 33 H 4.123326 4.468716 3.612448 5.446805 5.718648 34 H 2.909167 4.161290 4.713256 4.189157 5.156105 35 H 4.551097 3.809574 4.075153 5.572813 4.968594 36 H 3.362512 2.986398 5.339835 4.149312 3.837141 37 H 4.553007 4.616740 4.323613 5.522079 5.572732 38 H 3.982407 2.866317 4.858343 5.029654 4.178770 39 H 3.355128 1.084345 6.524309 3.870423 2.149206 40 H 2.154289 3.869939 8.651429 1.083857 3.414791 41 H 3.846529 2.167051 8.857364 3.404480 1.084606 42 H 3.347874 4.591268 7.109540 3.980584 5.090197 43 H 7.567217 8.279011 2.219676 8.921798 9.548402 44 H 5.483491 4.605836 7.994821 5.958220 5.140200 45 H 9.245719 9.484205 2.740923 10.617952 10.833696 46 H 7.274328 6.487846 2.665996 8.525260 7.850744 47 H 11.234210 11.094233 4.655311 12.600575 12.476518 48 H 9.696748 8.688732 4.628169 10.915041 10.011682 21 22 23 24 25 21 C 0.000000 22 C 6.853844 0.000000 23 C 4.711970 8.835010 0.000000 24 C 7.859766 2.536360 9.745289 0.000000 25 C 2.089799 7.649750 5.229736 7.999952 0.000000 26 C 8.956064 3.029972 11.059049 1.403609 9.169388 27 C 7.982470 3.768177 9.669776 1.403615 7.767917 28 C 10.002973 4.411594 12.148163 2.425136 10.004454 29 C 9.138248 4.951267 10.892296 2.425991 8.732286 30 C 10.087947 5.212569 12.075755 2.799653 9.808326 31 C 11.323224 6.617429 13.335097 4.228215 10.894101 32 H 4.797836 4.233781 4.856991 5.688925 5.924588 33 H 3.247309 3.775252 6.101388 4.630776 3.889930 34 H 2.645788 4.497283 5.139834 5.981233 4.132584 35 H 6.304785 4.871463 5.719534 4.864094 6.452110 36 H 5.961929 5.803175 4.323090 6.375283 6.415495 37 H 6.876212 4.697745 5.948975 5.370520 7.496891 38 H 3.671187 5.579759 5.076067 5.536322 3.129330 39 H 4.554663 7.206539 3.375041 7.309931 4.103645 40 H 4.637496 8.530606 2.164085 9.965301 5.932547 41 H 5.520241 9.390057 2.146712 9.746108 5.204370 42 H 1.080769 6.922303 4.803486 8.247295 3.149695 43 H 7.584263 1.081200 9.807894 2.945854 8.443443 44 H 3.135140 8.478699 5.778295 8.578607 1.081214 45 H 9.135240 2.738690 11.322556 2.164547 9.573064 46 H 7.324304 4.028951 8.748503 2.148136 7.000508 47 H 10.885925 5.076696 13.148446 3.409853 10.946874 48 H 9.440421 5.892823 11.027226 3.411059 8.805566 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385727 2.792195 0.000000 29 C 2.793085 1.386309 2.430871 0.000000 30 C 2.411904 2.411177 1.403364 1.402424 0.000000 31 C 3.717257 3.717249 2.451732 2.451562 1.428563 32 H 6.810341 6.134356 8.076454 7.512719 8.386277 33 H 5.731486 4.910317 6.825275 6.149534 7.007573 34 H 7.024372 6.427426 8.244113 7.740262 8.562541 35 H 6.187682 4.660867 7.125567 5.841500 6.979751 36 H 7.661097 6.340383 8.715474 7.574415 8.680360 37 H 6.510422 5.574032 7.606989 6.818310 7.743960 38 H 6.874737 5.163387 7.721779 6.239348 7.448086 39 H 8.704035 6.881463 9.575372 7.946200 9.241397 40 H 11.149853 10.190438 12.375326 11.514494 12.545458 41 H 11.133068 9.363899 12.047886 10.426352 11.729301 42 H 9.278926 8.530414 10.407777 9.744144 10.621842 43 H 2.927628 4.311116 4.259498 5.312214 5.292647 44 H 9.750717 8.196206 10.477491 9.042070 10.155384 45 H 1.085286 3.406914 2.133563 3.878241 3.390371 46 H 3.396469 1.084717 3.876816 2.149189 3.398996 47 H 2.149337 3.877396 1.085229 3.413039 2.159933 48 H 3.878403 2.150586 3.413127 1.085339 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785031 0.000000 33 H 8.322406 3.301106 0.000000 34 H 9.925460 2.578075 1.778486 0.000000 35 H 8.219025 3.061663 4.289287 4.727572 0.000000 36 H 9.955281 2.501240 4.743044 4.520125 1.775669 37 H 9.049850 2.483917 4.905929 4.855754 1.774303 38 H 8.613231 4.033232 2.566579 3.473922 3.486810 39 H 10.381138 4.310120 4.507684 4.621335 3.490876 40 H 13.895097 4.521057 6.125989 4.662550 6.452916 41 H 12.859416 5.808323 6.569996 6.159571 5.526006 42 H 11.904947 4.726882 3.641099 2.544269 6.711916 43 H 6.626680 5.172354 4.590779 5.262801 5.934174 44 H 11.146823 6.857686 4.779886 5.184199 7.047457 45 H 4.583099 6.842678 5.943375 7.047428 6.647456 46 H 4.597679 5.562948 4.411967 5.915080 3.817627 47 H 2.673681 8.957264 7.720290 9.090123 8.141657 48 H 2.673386 8.041536 6.636070 8.266345 6.066511 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983304 4.821823 0.000000 39 H 3.133546 4.672017 2.394794 0.000000 40 H 4.961541 6.181016 6.006841 4.954202 0.000000 41 H 4.505041 6.274246 4.731738 2.501133 4.303175 42 H 6.195922 7.016123 4.496774 5.225061 4.234128 43 H 6.849188 5.674881 6.556756 8.261255 9.375887 44 H 7.091660 8.242662 3.648082 4.460334 6.723995 45 H 7.970063 6.712277 7.409573 9.223228 11.207046 46 H 5.513744 4.974721 4.242285 5.853884 9.416040 47 H 9.700368 8.515578 8.757372 10.637785 13.290236 48 H 7.821945 7.237951 6.324136 7.910265 11.839719 41 42 43 44 45 41 H 0.000000 42 H 5.990001 0.000000 43 H 10.432955 7.586926 0.000000 44 H 5.409534 4.166837 9.274917 0.000000 45 H 11.589705 9.337595 2.281350 10.236759 0.000000 46 H 8.334592 7.934894 4.777517 7.400280 4.298858 47 H 13.105056 11.246136 4.716260 11.429071 2.459480 48 H 10.351826 10.135425 6.332047 8.995005 4.963528 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484823 4.307637 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628077 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1922170340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1379578387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000003 -0.000001 0.000003 Rot= 1.000000 0.000002 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2285 1752. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001697 -0.000001729 0.000000694 2 9 0.000001360 -0.000001244 0.000002292 3 9 0.000002332 0.000001234 0.000003451 4 8 -0.000001156 0.000000509 0.000003178 5 7 0.000004998 -0.000002024 0.000002999 6 7 -0.000000390 -0.000000092 -0.000002674 7 7 -0.000002667 0.000000541 0.000004154 8 7 0.000000648 -0.000000457 0.000005354 9 7 0.000000865 0.000001799 -0.000004014 10 6 0.000001795 0.000002178 -0.000003377 11 6 -0.000000207 -0.000002571 0.000001670 12 6 -0.000001477 -0.000000605 0.000002335 13 6 -0.000000425 -0.000000914 0.000004249 14 6 -0.000000043 0.000001809 -0.000001873 15 6 0.000000037 -0.000000394 -0.000003580 16 6 -0.000001083 0.000000141 -0.000002082 17 6 -0.000001949 0.000000852 0.000000517 18 6 0.000001353 -0.000001166 -0.000001656 19 6 0.000002336 -0.000000230 0.000003428 20 6 0.000001216 0.000002043 0.000002038 21 6 -0.000003142 0.000000326 0.000002054 22 6 0.000000633 -0.000001009 -0.000002719 23 6 -0.000005741 -0.000000147 0.000001167 24 6 -0.000000007 0.000000144 -0.000001696 25 6 0.000000428 0.000001238 0.000001116 26 6 -0.000000199 -0.000001352 -0.000001959 27 6 0.000000192 0.000000527 -0.000002223 28 6 0.000002208 0.000000053 -0.000003244 29 6 -0.000001467 0.000001313 -0.000003252 30 6 -0.000000121 0.000000446 -0.000002390 31 6 -0.000002902 -0.000000054 -0.000002025 32 1 0.000000615 -0.000000676 -0.000001475 33 1 0.000000824 -0.000001161 0.000000716 34 1 0.000002075 -0.000000913 0.000001657 35 1 -0.000000727 0.000000766 -0.000001600 36 1 -0.000000514 0.000001109 -0.000000634 37 1 -0.000000265 0.000000482 -0.000001637 38 1 -0.000000575 -0.000000056 0.000001189 39 1 -0.000001402 0.000001559 0.000001030 40 1 -0.000000127 -0.000000644 0.000001536 41 1 -0.000001594 0.000001951 0.000002155 42 1 0.000002092 -0.000002399 0.000002958 43 1 0.000001020 -0.000002359 -0.000001924 44 1 -0.000000406 0.000000789 0.000004255 45 1 0.000001209 -0.000001186 -0.000003558 46 1 -0.000000790 0.000000786 -0.000001071 47 1 0.000000361 -0.000000731 -0.000003864 48 1 -0.000000916 0.000001519 -0.000001663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005741 RMS 0.000001931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003121 RMS 0.000000558 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= -9.64D-10 DEPred=-8.20D-10 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.12D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00289 0.00373 0.00520 0.00636 Eigenvalues --- 0.00788 0.01034 0.01306 0.01400 0.01519 Eigenvalues --- 0.01809 0.01852 0.01863 0.02048 0.02060 Eigenvalues --- 0.02121 0.02128 0.02139 0.02165 0.02168 Eigenvalues --- 0.02178 0.02181 0.02197 0.02198 0.02201 Eigenvalues --- 0.02222 0.02233 0.02244 0.02252 0.02263 Eigenvalues --- 0.02431 0.02489 0.02527 0.02756 0.04081 Eigenvalues --- 0.04776 0.05020 0.05279 0.05583 0.05633 Eigenvalues --- 0.05661 0.05687 0.06023 0.06655 0.06733 Eigenvalues --- 0.07843 0.08068 0.08608 0.09209 0.12751 Eigenvalues --- 0.14801 0.15779 0.15951 0.15963 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16046 0.16099 0.16301 0.16367 0.17165 Eigenvalues --- 0.17426 0.19310 0.20504 0.22029 0.22366 Eigenvalues --- 0.22732 0.23263 0.23346 0.23975 0.24061 Eigenvalues --- 0.24399 0.24646 0.24844 0.25001 0.25009 Eigenvalues --- 0.25177 0.25329 0.25858 0.26190 0.27411 Eigenvalues --- 0.27845 0.28916 0.29640 0.31073 0.31995 Eigenvalues --- 0.32514 0.33474 0.34064 0.34289 0.34452 Eigenvalues --- 0.34473 0.34604 0.34714 0.34856 0.35342 Eigenvalues --- 0.35344 0.35388 0.35423 0.35492 0.35538 Eigenvalues --- 0.35588 0.35888 0.35922 0.36081 0.36292 Eigenvalues --- 0.36981 0.41139 0.41547 0.42282 0.42766 Eigenvalues --- 0.42943 0.43775 0.44860 0.45417 0.46285 Eigenvalues --- 0.46526 0.46971 0.47398 0.47530 0.47731 Eigenvalues --- 0.48293 0.49220 0.49421 0.51358 0.52054 Eigenvalues --- 0.53017 0.53871 0.55332 0.56300 0.60892 Eigenvalues --- 0.64495 0.65104 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.70918597D-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= 1.43369339D-03 Quartic linear search produced a step of 0.09747. Iteration 1 RMS(Cart)= 0.00004240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30549 0.00000 -0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53738 -0.00000 -0.00000 -0.00001 -0.00001 2.53737 R5 2.66291 -0.00000 -0.00000 -0.00001 -0.00001 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53369 0.00000 0.00000 0.00000 0.00001 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 -0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R15 2.19875 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92867 0.00000 0.00000 0.00001 0.00001 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 -0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 -0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 -0.00000 0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00001 0.00001 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00001 -0.00001 1.91266 A5 2.26709 0.00000 -0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 -0.00000 -0.00000 -0.00000 -0.00000 1.95539 A7 1.79108 0.00000 -0.00000 0.00001 0.00001 1.79109 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 -0.00000 0.00000 0.00000 1.93595 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90961 -0.00000 0.00000 -0.00001 -0.00001 1.90960 A14 1.91539 0.00000 -0.00000 0.00001 0.00001 1.91539 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94105 A16 1.94624 -0.00000 0.00000 -0.00001 -0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90685 -0.00000 -0.00000 0.00000 0.00000 1.90685 A20 1.88357 0.00000 -0.00000 0.00001 0.00001 1.88358 A21 1.91744 0.00000 -0.00000 0.00000 0.00000 1.91745 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89986 -0.00000 -0.00000 -0.00001 -0.00001 1.89986 A25 1.95496 0.00000 0.00000 0.00001 0.00001 1.95497 A26 1.90665 -0.00000 0.00000 -0.00001 -0.00001 1.90664 A27 2.14231 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92328 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00001 -0.00001 1.92273 A33 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 0.00000 2.12106 A38 2.17841 0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15533 0.00000 -0.00000 0.00000 0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 0.00000 -0.00000 -0.00000 -0.00000 2.05809 A44 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A45 2.00214 -0.00000 0.00000 -0.00000 0.00000 2.00214 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 -0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11126 0.00000 0.00000 0.00001 0.00001 2.11127 A50 2.12336 -0.00000 -0.00000 -0.00001 -0.00001 2.12336 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09465 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14140 -0.00000 -0.00000 -0.00001 -0.00001 2.14139 A56 2.21509 0.00000 -0.00000 0.00001 0.00001 2.21510 A57 1.92151 0.00000 -0.00000 0.00000 0.00000 1.92151 A58 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25272 0.00000 0.00000 0.00000 0.00000 2.25272 A60 2.06872 0.00000 -0.00000 0.00000 0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12944 -0.00000 -0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 -0.00000 0.00000 -0.00000 2.12453 A64 2.08285 -0.00000 -0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00351 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 -0.00000 0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 -0.00000 0.00000 0.00000 2.09970 A71 2.07534 -0.00000 0.00000 -0.00000 0.00000 2.07534 A72 2.10858 0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 -0.00000 -0.00000 -0.00000 -0.00000 2.08933 A76 2.10126 0.00000 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0.01314 D10 -1.01165 0.00000 0.00000 -0.00001 -0.00001 -1.01165 D11 1.06830 -0.00000 0.00000 -0.00002 -0.00002 1.06828 D12 3.13616 -0.00000 0.00000 -0.00002 -0.00002 3.13614 D13 1.94720 -0.00000 -0.00001 -0.00004 -0.00005 1.94715 D14 -2.25604 -0.00000 -0.00001 -0.00005 -0.00006 -2.25610 D15 -0.18818 -0.00000 -0.00001 -0.00005 -0.00006 -0.18824 D16 -0.02037 -0.00000 0.00000 -0.00002 -0.00002 -0.02039 D17 3.12986 -0.00000 0.00000 -0.00000 -0.00000 3.12986 D18 -2.99386 -0.00000 0.00001 0.00001 0.00002 -2.99384 D19 0.15637 0.00000 0.00001 0.00003 0.00003 0.15641 D20 -0.00436 0.00000 -0.00000 0.00001 0.00000 -0.00436 D21 3.12688 -0.00000 0.00000 -0.00001 -0.00001 3.12687 D22 0.00091 -0.00000 0.00000 -0.00001 -0.00001 0.00091 D23 -3.12776 0.00000 0.00000 0.00000 0.00000 -3.12776 D24 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D25 3.13251 -0.00000 0.00000 -0.00001 -0.00001 3.13250 D26 0.01768 0.00000 -0.00000 0.00002 0.00002 0.01769 D27 -3.13301 0.00000 -0.00000 0.00000 -0.00000 -3.13301 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.93646 -0.00000 0.00000 0.00000 0.00000 -0.93646 D31 1.22133 -0.00000 0.00000 -0.00000 -0.00000 1.22132 D32 -3.01176 -0.00000 0.00000 0.00000 0.00000 -3.01176 D33 -3.00712 0.00000 0.00000 0.00001 0.00001 -3.00711 D34 -0.84933 -0.00000 0.00000 0.00000 0.00000 -0.84933 D35 1.20076 0.00000 0.00000 0.00001 0.00001 1.20077 D36 1.16899 0.00000 0.00000 0.00000 0.00000 1.16899 D37 -2.95641 -0.00000 0.00000 -0.00000 -0.00000 -2.95641 D38 -0.90631 0.00000 0.00000 0.00000 0.00000 -0.90631 D39 1.23634 0.00000 0.00000 0.00001 0.00001 1.23635 D40 -0.84477 0.00000 0.00000 0.00002 0.00002 -0.84475 D41 -2.95504 0.00000 0.00000 0.00002 0.00002 -2.95502 D42 -2.98965 -0.00000 0.00000 0.00001 0.00001 -2.98964 D43 1.21243 -0.00000 0.00000 0.00001 0.00001 1.21244 D44 -0.89784 0.00000 0.00000 0.00002 0.00002 -0.89782 D45 -0.88604 -0.00000 0.00000 0.00000 0.00001 -0.88603 D46 -2.96715 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0.00000 -3.14085 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D85 0.00295 0.00000 0.00000 0.00001 0.00001 0.00296 D86 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D87 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D88 0.00114 -0.00000 -0.00000 -0.00001 -0.00001 0.00113 D89 -2.96765 -0.00000 -0.00000 -0.00001 -0.00001 -2.96766 D90 0.17599 -0.00000 -0.00000 -0.00002 -0.00002 0.17597 D91 0.18852 0.00000 -0.00000 -0.00000 -0.00000 0.18851 D92 -2.95103 -0.00000 -0.00000 -0.00001 -0.00001 -2.95104 D93 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00253 0.00000 -0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13171 D102 0.02248 -0.00000 -0.00000 -0.00000 -0.00000 0.02247 D103 0.00784 0.00000 -0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 -0.00000 0.00000 0.00000 -3.12115 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D106 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D107 -0.00617 -0.00000 -0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 0.00000 -0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.746200D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633238 2.627124 2 9 0 -3.562605 -1.017858 1.751523 3 9 0 -6.953690 -0.906133 -1.480629 4 8 0 -0.769910 0.275473 -1.203684 5 7 0 -2.138677 1.986177 0.763925 6 7 0 1.556294 -1.068459 0.257641 7 7 0 -1.855199 2.696643 -0.349462 8 7 0 -3.726244 3.486207 0.631499 9 7 0 8.613508 0.928283 -1.745771 10 6 0 -1.497810 -0.216206 -0.101818 11 6 0 -0.873108 -1.582603 0.305069 12 6 0 -1.381735 0.793711 1.067989 13 6 0 -2.971751 -0.418665 -0.466324 14 6 0 -0.802302 -2.536312 -0.888851 15 6 0 0.489284 -1.406052 0.914282 16 6 0 -3.934335 -0.803291 0.467813 17 6 0 -3.417814 -0.208337 -1.772190 18 6 0 2.655873 -0.964279 1.077973 19 6 0 -5.274505 -0.973755 0.158962 20 6 0 -4.752391 -0.368225 -2.134153 21 6 0 -3.260757 2.458948 1.325267 22 6 0 2.411821 -1.233826 2.402334 23 6 0 -5.660397 -0.748540 -1.155899 24 6 0 3.942998 -0.572128 0.491634 25 6 0 -2.836047 3.584635 -0.383449 26 6 0 5.139540 -0.645190 1.221749 27 6 0 3.982803 -0.109046 -0.832794 28 6 0 6.342426 -0.258843 0.652503 29 6 0 5.180310 0.278461 -1.413882 30 6 0 6.367771 0.206527 -0.671212 31 6 0 7.605482 0.604143 -1.263461 32 1 0 -1.531124 -2.008919 1.069154 33 1 0 -0.331208 1.063687 1.198386 34 1 0 -1.765265 0.383521 2.000792 35 1 0 -0.133762 -2.135334 -1.652094 36 1 0 -1.794031 -2.674872 -1.327425 37 1 0 -0.424555 -3.511354 -0.570355 38 1 0 -0.985355 1.225142 -1.278170 39 1 0 -2.686392 0.082890 -2.517853 40 1 0 -5.988731 -1.269156 0.918808 41 1 0 -5.088867 -0.203000 -3.151923 42 1 0 -3.686821 2.036121 2.224016 43 1 0 3.095120 -1.209498 3.239892 44 1 0 -2.900550 4.328049 -1.165881 45 1 0 5.137210 -1.017814 2.241058 46 1 0 3.057322 -0.055636 -1.396037 47 1 0 7.264089 -0.319692 1.222203 48 1 0 5.203933 0.638464 -2.437503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454818 0.000000 3 F 8.770992 4.686016 0.000000 4 O 4.545794 4.266743 6.301747 0.000000 5 N 4.998414 3.468017 6.048787 2.944744 0.000000 6 N 2.562172 5.332669 8.687217 3.058242 4.820781 7 N 5.869953 4.596400 6.344615 2.787402 1.350835 8 N 7.094598 4.644118 5.845523 4.734620 2.188149 9 N 9.345251 12.817029 15.677149 9.421706 11.091762 10 C 3.815849 2.888060 5.669545 1.409147 2.451675 11 C 2.840292 3.105569 6.373367 2.395711 3.814237 12 C 3.593814 2.916366 6.358585 2.409024 1.444781 13 C 4.998363 2.372127 4.137907 2.423557 2.826798 14 C 3.952705 4.110541 6.391186 2.829541 4.997047 15 C 1.749193 4.155655 7.834754 2.983098 4.293717 16 C 5.234944 1.353563 3.594928 3.737809 3.330646 17 C 6.233221 3.618403 3.615846 2.751121 3.589424 18 C 2.536746 6.255078 9.944522 4.298713 5.638397 19 C 6.554625 2.338546 2.347869 4.869163 4.354377 20 C 7.394305 4.115348 2.358422 4.140081 4.557803 21 C 5.883992 3.515819 5.730146 4.167430 1.340776 22 C 1.712542 6.013648 10.143845 5.040314 5.810322 23 C 7.505859 3.595326 1.342717 4.996774 4.854577 24 C 3.975753 7.623651 11.078771 5.079767 6.603472 25 C 7.016686 5.125323 6.190782 3.986510 2.087549 26 C 4.702804 8.726217 12.394238 6.453832 7.752815 27 C 4.966828 8.027316 10.984622 4.782646 6.664232 28 C 6.077174 9.994678 13.481689 7.369956 8.773918 29 C 6.285539 9.388226 12.191869 5.953933 7.824750 30 C 6.759529 10.294713 13.392329 7.157847 8.808316 31 C 8.184082 11.681061 14.638906 8.382052 10.048331 32 H 2.797440 2.361089 6.092762 3.311146 4.052540 33 H 3.241798 3.883390 7.410437 2.565868 2.075256 34 H 3.293236 2.292690 6.379910 3.357242 2.058587 35 H 4.400653 4.958863 6.931936 2.533327 5.181089 36 H 4.822392 3.918350 5.456555 3.125488 5.120342 37 H 3.893393 4.632062 7.088397 3.854924 5.911122 38 H 5.145291 4.566432 6.340690 0.976645 2.465660 39 H 6.426940 4.495216 4.501537 2.331744 3.833088 40 H 6.972795 2.577334 2.611557 5.841827 5.044214 41 H 8.347016 5.199736 2.600997 4.762138 5.369356 42 H 5.780697 3.092809 5.749233 4.832947 2.128640 43 H 2.449421 6.824754 11.106482 6.073629 6.613274 44 H 7.958407 6.126033 6.627493 4.578692 3.128732 45 H 4.435364 8.713577 12.651217 6.959376 8.009021 46 H 4.893292 7.392999 10.047430 3.846341 5.986054 47 H 6.780828 10.862085 14.484282 8.413340 9.692216 48 H 7.109435 9.856141 12.292647 6.110718 8.122770 6 7 8 9 10 6 N 0.000000 7 N 5.116917 0.000000 8 N 6.984981 2.255329 0.000000 9 N 7.602954 10.708435 12.824347 0.000000 10 C 3.191096 2.945122 4.383096 10.307821 0.000000 11 C 2.483663 4.439015 5.825786 10.025286 1.556551 12 C 3.571603 2.419605 3.596774 10.384615 1.549791 13 C 4.631365 3.311418 4.125833 11.733263 1.531782 14 C 3.005330 5.365012 6.865249 10.069518 2.546772 15 C 1.297558 4.891396 6.464120 8.861603 2.529177 16 C 5.501044 4.152142 4.297661 12.858719 2.570175 17 C 5.440751 3.592329 4.418428 12.084920 2.544920 18 C 1.375817 5.982448 7.793432 6.859207 4.382306 19 C 6.832168 5.042021 4.744646 14.146472 3.860740 20 C 6.783104 4.579548 4.853705 13.434248 3.840025 21 C 6.065179 2.199276 1.324105 12.360112 3.507278 22 C 2.314948 6.420937 7.942948 7.768037 4.753057 23 C 7.360779 5.196072 4.986866 14.384160 4.326847 24 C 2.448970 6.709053 8.677956 5.391742 5.484638 25 C 6.430780 1.323536 1.353610 11.832346 4.039379 26 C 3.734744 7.909672 9.798927 4.832230 6.781613 27 C 2.827980 6.495211 8.631304 4.832494 5.530184 28 C 4.870160 8.771538 10.742624 3.509814 7.876555 29 C 4.212087 7.515250 9.685037 3.509881 6.823745 30 C 5.063464 8.597757 10.693105 2.592092 7.897486 31 C 6.457866 9.732339 11.845049 1.163531 9.213703 32 H 3.327937 4.925425 5.933507 10.929982 2.141520 33 H 2.998951 2.717522 4.209066 9.417766 2.165552 34 H 4.022384 3.298835 3.917533 11.047733 2.202765 35 H 2.764344 5.292276 7.051414 9.268724 2.819049 36 H 4.039514 5.460158 6.747572 11.021552 2.763132 37 H 3.252242 6.374540 7.830164 10.137976 3.497057 38 H 3.752238 1.945364 4.033823 9.614829 1.929740 39 H 5.198976 3.496357 4.752082 11.357752 2.709135 40 H 7.576596 5.867040 5.273980 15.005135 4.724272 41 H 7.518797 5.168977 5.457222 13.820714 4.711582 42 H 6.402757 3.227060 2.154162 12.972455 3.908228 43 H 3.358825 7.255829 8.682418 7.738187 5.766166 44 H 7.142280 2.102566 2.149661 12.019492 4.873413 45 H 4.093834 8.330772 10.071629 5.636199 7.082029 46 H 2.452253 5.727409 7.916586 5.653460 4.738145 47 H 5.836947 9.732924 11.645652 3.491023 8.861975 48 H 4.845891 7.643779 9.862884 3.491087 7.148374 11 12 13 14 15 11 C 0.000000 12 C 2.547079 0.000000 13 C 2.520735 2.520342 0.000000 14 C 1.529713 3.905639 3.060959 0.000000 15 C 1.502804 2.891936 3.854837 2.489372 0.000000 16 C 3.163056 3.070243 1.395391 3.827993 4.486765 17 C 3.560778 3.635428 1.395885 3.611185 4.890508 18 C 3.665161 4.403737 5.861118 4.277693 2.217220 19 C 4.445711 4.370804 2.449854 4.851814 5.829122 20 C 4.740607 4.792195 2.440261 4.674889 6.151845 21 C 4.803728 2.523872 3.402055 5.991573 5.400921 22 C 3.912918 4.503604 6.154392 4.781105 2.437234 23 C 5.074272 5.062724 2.795201 5.183487 6.522005 24 C 4.924503 5.527249 6.982477 5.318047 3.578016 25 C 5.570236 3.465682 4.006456 6.469741 6.135869 26 C 6.153940 6.679903 8.288181 6.583043 4.722110 27 C 5.200574 5.762483 6.971082 5.365817 4.115723 28 C 7.344180 7.806610 9.382495 7.655702 5.970250 29 C 6.562181 7.034601 8.236501 6.632515 5.501241 30 C 7.522262 7.963947 9.362666 7.679875 6.298477 31 C 8.895427 9.286639 10.656426 8.982963 7.708678 32 H 1.094787 2.806609 2.638562 2.154788 2.114115 33 H 2.845087 1.092473 3.455589 4.187897 2.617926 34 H 2.745371 1.088794 2.861079 4.219332 3.076697 35 H 2.163939 4.187552 3.522383 1.090994 2.739767 36 H 2.169375 4.235453 2.686818 1.093193 3.442191 37 H 2.165098 4.704673 4.007962 1.093087 2.733413 38 H 3.225317 2.418204 2.703140 3.785976 3.728885 39 H 3.745765 3.881451 2.131140 3.614369 4.907282 40 H 5.161834 5.049959 3.426966 5.636698 6.479463 41 H 5.623765 5.704728 3.426534 5.379636 7.006934 42 H 4.969356 2.862412 3.711499 6.238392 5.568107 43 H 4.949669 5.363976 7.153208 5.830683 3.498211 44 H 6.419503 4.448429 4.798514 7.183233 6.978393 45 H 6.339634 6.866903 8.569956 6.883311 4.849153 46 H 4.546830 5.147625 6.111128 4.616025 3.708910 47 H 8.285532 8.718584 10.374649 8.627665 6.868258 48 H 7.027465 7.462144 8.476136 6.967954 6.135342 16 17 18 19 20 16 C 0.000000 17 C 2.374527 0.000000 18 C 6.620352 6.751633 0.000000 19 C 1.385822 2.786129 7.983456 0.000000 20 C 2.762015 1.392005 8.096630 2.428507 0.000000 21 C 3.439642 4.090637 6.840040 4.147155 4.710145 22 C 6.648416 7.243130 1.373372 8.011241 8.523786 23 C 2.370386 2.387638 8.613773 1.388702 1.387839 24 C 7.880760 7.709656 1.467741 9.232244 9.085489 25 C 4.602692 4.080893 7.279392 5.198000 4.728894 26 C 9.106515 9.076498 2.508204 10.473290 10.449358 27 C 8.053237 7.460661 2.478547 9.350351 8.835402 28 C 10.292830 10.057036 3.777478 11.649368 11.439947 29 C 9.369510 8.619344 3.758527 10.646364 9.979757 30 C 10.413957 9.856061 4.267156 11.731362 11.230696 31 C 11.753534 11.064899 5.695690 13.054008 12.426610 32 H 2.755099 3.856803 4.315356 3.989100 4.830074 33 H 4.123333 4.468725 3.612450 5.446812 5.718658 34 H 2.909195 4.161323 4.713239 4.189189 5.156144 35 H 4.551120 3.809558 4.075132 5.572829 4.968580 36 H 3.362528 2.986350 5.339823 4.149319 3.837099 37 H 4.553016 4.616701 4.323611 5.522077 5.572692 38 H 3.982396 2.866317 4.858344 5.029643 4.178766 39 H 3.355128 1.084346 6.524287 3.870423 2.149205 40 H 2.154291 3.869938 8.651443 1.083857 3.414789 41 H 3.846529 2.167051 8.857345 3.404481 1.084607 42 H 3.347801 4.591254 7.109541 3.980520 5.090182 43 H 7.567210 8.278986 2.219677 8.921790 9.548379 44 H 5.483458 4.605862 7.994838 5.958187 5.140219 45 H 9.245721 9.484190 2.740925 10.617951 10.833681 46 H 7.274352 6.487850 2.665993 8.525275 7.850742 47 H 11.234218 11.094225 4.655314 12.600580 12.476508 48 H 9.696776 8.688742 4.628170 10.915061 10.011685 21 22 23 24 25 21 C 0.000000 22 C 6.853816 0.000000 23 C 4.711946 8.835001 0.000000 24 C 7.859800 2.536360 9.745290 0.000000 25 C 2.089800 7.649724 5.229727 7.999993 0.000000 26 C 8.956080 3.029971 11.059048 1.403609 9.169409 27 C 7.982543 3.768178 9.669781 1.403616 7.768005 28 C 10.003006 4.411593 12.148164 2.425136 10.004493 29 C 9.138331 4.951267 10.892302 2.425991 8.732386 30 C 10.088007 5.212566 12.075757 2.799650 9.808399 31 C 11.323293 6.617424 13.335100 4.228211 10.894186 32 H 4.797818 4.233788 4.856986 5.688928 5.924587 33 H 3.247324 3.775218 6.101401 4.630791 3.889935 34 H 2.645794 4.497232 5.139876 5.981228 4.132591 35 H 6.304776 4.871458 5.719537 4.864067 6.452119 36 H 5.961893 5.803181 4.323074 6.375265 6.415475 37 H 6.876186 4.697770 5.948954 5.370511 7.496885 38 H 3.671187 5.579735 5.076061 5.536338 3.129344 39 H 4.554682 7.206508 3.375042 7.309915 4.103693 40 H 4.637435 8.530614 2.164083 9.965318 5.932501 41 H 5.520252 9.390032 2.146713 9.746094 5.204404 42 H 1.080769 6.922268 4.803454 8.247317 3.149696 43 H 7.584225 1.081200 9.807883 2.945855 8.443403 44 H 3.135141 8.478673 5.778288 8.578650 1.081214 45 H 9.135229 2.738689 11.322551 2.164547 9.573056 46 H 7.324395 4.028949 8.748510 2.148135 7.000622 47 H 10.885947 5.076697 13.148446 3.409853 10.946900 48 H 9.440529 5.892825 11.027238 3.411060 8.805699 26 27 28 29 30 26 C 0.000000 27 C 2.417982 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793088 1.386307 2.430875 0.000000 30 C 2.411903 2.411175 1.403365 1.402425 0.000000 31 C 3.717254 3.717246 2.451729 2.451561 1.428561 32 H 6.810345 6.134356 8.076457 7.512718 8.386276 33 H 5.731482 4.910365 6.825281 6.149582 7.007598 34 H 7.024349 6.427450 8.244099 7.740287 8.562546 35 H 6.187667 4.660816 7.125546 5.841448 6.979712 36 H 7.661090 6.340342 8.715460 7.574371 8.680327 37 H 6.510429 5.573992 7.606986 6.818266 7.743933 38 H 6.874741 5.163430 7.721792 6.239395 7.448116 39 H 8.704018 6.881455 9.575359 7.946194 9.241387 40 H 11.149866 10.190459 12.375342 11.514514 12.545475 41 H 11.133052 9.363887 12.047873 10.426341 11.729288 42 H 9.278933 8.530472 10.407800 9.744213 10.621891 43 H 2.927626 4.311119 4.259498 5.312217 5.292647 44 H 9.750739 8.196298 10.477533 9.042177 10.155462 45 H 1.085285 3.406917 2.133563 3.878243 3.390370 46 H 3.396470 1.084717 3.876818 2.149190 3.398996 47 H 2.149339 3.877398 1.085229 3.413043 2.159933 48 H 3.878407 2.150586 3.413131 1.085339 2.158905 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322434 3.301123 0.000000 34 H 9.925468 2.578089 1.778483 0.000000 35 H 8.218983 3.061665 4.289284 4.727579 0.000000 36 H 9.955244 2.501240 4.743037 4.520135 1.775670 37 H 9.049818 2.483908 4.905931 4.855755 1.774304 38 H 8.613265 4.033230 2.566574 3.473928 3.486807 39 H 10.381131 4.310096 4.507692 4.621365 3.490841 40 H 13.895113 4.521074 6.126001 4.662585 6.452942 41 H 12.859404 5.808302 6.570008 6.159611 5.525981 42 H 11.905006 4.726847 3.641110 2.544267 6.711891 43 H 6.626677 5.172361 4.590735 5.262739 5.934171 44 H 11.146914 6.857687 4.779888 5.184206 7.047469 45 H 4.583095 6.842684 5.943350 7.047384 6.647453 46 H 4.597678 5.562942 4.412034 5.915120 3.817555 47 H 2.673676 8.957270 7.720287 9.090101 8.141642 48 H 2.673386 8.041534 6.636135 8.266388 6.066450 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983277 4.821814 0.000000 39 H 3.133477 4.671964 2.394803 0.000000 40 H 4.961563 6.181029 6.006830 4.954202 0.000000 41 H 4.504986 6.274194 4.731739 2.501133 4.303173 42 H 6.195873 7.016079 4.496766 5.225064 4.234054 43 H 6.849197 5.674913 6.556724 8.261222 9.375892 44 H 7.091642 8.242660 3.648097 4.460389 6.723949 45 H 7.970070 6.712303 7.409563 9.223206 11.207055 46 H 5.513686 4.974656 4.242349 5.853880 9.416061 47 H 9.700361 8.515586 8.757379 10.637770 13.290250 48 H 7.821891 7.237894 6.324202 7.910268 11.839745 41 42 43 44 45 41 H 0.000000 42 H 5.990001 0.000000 43 H 10.432928 7.586882 0.000000 44 H 5.409574 4.166840 9.274876 0.000000 45 H 11.589686 9.337577 2.281347 10.236751 0.000000 46 H 8.334582 7.934967 4.777517 7.400399 4.298858 47 H 13.105041 11.246151 4.716261 11.429099 2.459482 48 H 10.351821 10.135517 6.332051 8.995149 4.963531 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484827 4.307638 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865662 0.0628073 0.0601895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1928366660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1385772805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000003 0.000003 0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2837 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001958 -0.000001604 -0.000000377 2 9 0.000001480 -0.000001119 0.000001311 3 9 -0.000000277 0.000001022 0.000002693 4 8 -0.000001142 0.000001350 0.000001680 5 7 -0.000000057 0.000000409 0.000001482 6 7 -0.000000385 -0.000000796 -0.000001698 7 7 -0.000000248 -0.000000058 0.000002664 8 7 -0.000000599 -0.000001294 0.000004629 9 7 -0.000000422 0.000001252 -0.000003349 10 6 -0.000000317 0.000000978 -0.000000643 11 6 0.000000419 -0.000001324 -0.000000009 12 6 -0.000000463 -0.000001267 0.000000914 13 6 -0.000000153 0.000000020 0.000002842 14 6 -0.000000347 0.000001446 -0.000001093 15 6 0.000000228 -0.000000146 -0.000002916 16 6 0.000000990 0.000000142 -0.000000177 17 6 -0.000000757 0.000001115 0.000001647 18 6 0.000001909 0.000000081 -0.000001124 19 6 -0.000000421 -0.000000161 0.000001318 20 6 -0.000000327 0.000001490 0.000001755 21 6 0.000000005 -0.000000155 0.000003848 22 6 0.000000751 -0.000001645 -0.000002546 23 6 -0.000001496 0.000000162 0.000002944 24 6 -0.000000400 -0.000000444 -0.000002402 25 6 0.000001854 -0.000000439 0.000003123 26 6 -0.000000501 -0.000000910 -0.000002898 27 6 -0.000000278 -0.000000006 -0.000000289 28 6 0.000001103 0.000000173 -0.000004157 29 6 -0.000000485 0.000001266 -0.000002756 30 6 -0.000000342 0.000000097 -0.000001859 31 6 -0.000000653 0.000000985 -0.000003424 32 1 0.000000220 -0.000000811 -0.000000630 33 1 0.000000773 -0.000000916 0.000000670 34 1 0.000001276 -0.000001059 0.000001450 35 1 -0.000000886 0.000000853 -0.000001266 36 1 -0.000000708 0.000000803 -0.000001027 37 1 -0.000000122 0.000000124 -0.000002062 38 1 -0.000000366 0.000000548 0.000001115 39 1 -0.000001391 0.000001656 0.000001071 40 1 0.000000475 -0.000000627 0.000001839 41 1 -0.000001367 0.000001981 0.000002403 42 1 0.000001227 -0.000002035 0.000003156 43 1 0.000001217 -0.000002267 -0.000002139 44 1 -0.000000681 0.000000769 0.000004236 45 1 0.000001118 -0.000001382 -0.000003085 46 1 -0.000000925 0.000000920 -0.000001463 47 1 0.000000440 -0.000000710 -0.000003767 48 1 -0.000000928 0.000001531 -0.000001635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004629 RMS 0.000001565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001582 RMS 0.000000351 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 18 19 DE= -2.62D-10 DEPred=-2.75D-10 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.89D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00294 0.00371 0.00414 0.00640 Eigenvalues --- 0.00769 0.01033 0.01294 0.01398 0.01523 Eigenvalues --- 0.01810 0.01863 0.01896 0.02048 0.02060 Eigenvalues --- 0.02121 0.02129 0.02150 0.02165 0.02167 Eigenvalues --- 0.02176 0.02182 0.02197 0.02199 0.02202 Eigenvalues --- 0.02223 0.02233 0.02244 0.02253 0.02264 Eigenvalues --- 0.02430 0.02486 0.02518 0.02781 0.04066 Eigenvalues --- 0.04866 0.05071 0.05177 0.05579 0.05628 Eigenvalues --- 0.05677 0.05713 0.06030 0.06682 0.06779 Eigenvalues --- 0.07845 0.08104 0.08608 0.09211 0.12651 Eigenvalues --- 0.14799 0.15320 0.15871 0.15958 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16052 0.16095 0.16237 0.16403 0.17041 Eigenvalues --- 0.17420 0.19297 0.20475 0.22013 0.22290 Eigenvalues --- 0.22729 0.22903 0.23405 0.23930 0.24123 Eigenvalues --- 0.24360 0.24613 0.24903 0.25005 0.25053 Eigenvalues --- 0.25219 0.25534 0.25930 0.26339 0.27560 Eigenvalues --- 0.27950 0.28704 0.29650 0.31168 0.32088 Eigenvalues --- 0.32851 0.33559 0.34259 0.34451 0.34459 Eigenvalues --- 0.34571 0.34685 0.34862 0.35207 0.35344 Eigenvalues --- 0.35346 0.35388 0.35423 0.35496 0.35559 Eigenvalues --- 0.35628 0.35891 0.35934 0.36195 0.36266 Eigenvalues --- 0.37382 0.41263 0.41573 0.42220 0.42377 Eigenvalues --- 0.42899 0.44281 0.44839 0.45340 0.46257 Eigenvalues --- 0.46526 0.46903 0.47400 0.47532 0.47890 Eigenvalues --- 0.48916 0.49374 0.49537 0.52051 0.52453 Eigenvalues --- 0.53577 0.54761 0.55405 0.56733 0.63188 Eigenvalues --- 0.64716 0.65352 1.26214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.27660893D-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= 1.51424770D-03 Quartic linear search produced a step of 0.31814. Iteration 1 RMS(Cart)= 0.00006813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53736 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50219 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61882 0.00000 -0.00000 -0.00000 -0.00000 2.61882 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 -0.00000 0.00000 -0.00000 2.69959 A1 1.56206 0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.85977 0.00000 -0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91266 0.00000 -0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 -0.00000 -0.00001 2.26708 A6 1.95539 -0.00000 -0.00000 0.00000 -0.00000 1.95538 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00001 -0.00001 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00001 1.93596 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A13 1.90960 -0.00000 -0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94105 -0.00000 -0.00000 0.00000 -0.00000 1.94105 A16 1.94623 -0.00000 -0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 -0.00000 0.00000 0.00000 1.92589 A19 1.90685 -0.00000 0.00000 -0.00000 0.00000 1.90685 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91745 -0.00000 0.00000 -0.00001 -0.00001 1.91744 A22 1.90176 0.00000 -0.00000 0.00000 0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89986 0.00000 -0.00000 -0.00000 -0.00001 1.89985 A25 1.95497 0.00000 0.00000 0.00001 0.00001 1.95498 A26 1.90664 -0.00000 -0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 0.00000 2.14232 A28 2.10620 0.00000 -0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 -0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89845 -0.00000 0.00000 -0.00000 0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 0.00000 -0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 0.00000 2.13214 A43 2.05809 0.00000 -0.00000 0.00000 0.00000 2.05809 A44 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07477 -0.00000 0.00000 -0.00000 0.00000 2.07477 A47 2.20620 0.00000 -0.00000 0.00000 -0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 -0.00000 -0.00000 2.12335 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00001 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00001 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A59 2.25272 0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 -0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 -0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 -0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 -0.00000 0.00000 0.00000 2.00351 A67 2.12246 0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 -0.00000 0.00000 -0.00000 2.10807 A70 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A71 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 -0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 -0.00000 0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 -0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 0.00000 2.09581 A82 2.09323 0.00000 -0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 0.00000 -0.00000 0.00000 0.00000 2.09414 A84 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 A85 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12648 0.00000 0.00000 0.00000 0.00001 -3.12647 D3 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00433 D4 3.12620 0.00000 0.00000 0.00001 0.00001 3.12621 D5 -2.85306 -0.00000 -0.00001 -0.00001 -0.00002 -2.85308 D6 -0.76850 0.00000 -0.00001 -0.00001 -0.00002 -0.76852 D7 1.34133 -0.00000 -0.00001 -0.00001 -0.00002 1.34131 D8 3.00616 -0.00000 -0.00001 -0.00003 -0.00003 3.00612 D9 0.01314 0.00000 0.00000 0.00000 0.00001 0.01314 D10 -1.01165 0.00000 -0.00000 -0.00001 -0.00001 -1.01167 D11 1.06828 -0.00000 -0.00001 -0.00002 -0.00002 1.06826 D12 3.13614 -0.00000 -0.00001 -0.00002 -0.00002 3.13612 D13 1.94715 0.00000 -0.00002 -0.00004 -0.00006 1.94709 D14 -2.25610 -0.00000 -0.00002 -0.00005 -0.00007 -2.25617 D15 -0.18824 -0.00000 -0.00002 -0.00005 -0.00007 -0.18831 D16 -0.02039 0.00000 -0.00001 0.00001 -0.00000 -0.02039 D17 3.12986 -0.00000 -0.00000 -0.00001 -0.00001 3.12985 D18 -2.99384 0.00000 0.00001 0.00004 0.00004 -2.99380 D19 0.15641 0.00000 0.00001 0.00003 0.00004 0.15645 D20 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12687 -0.00000 -0.00000 -0.00000 -0.00001 3.12686 D22 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D23 -3.12776 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D24 -0.00200 -0.00000 -0.00000 -0.00001 -0.00001 -0.00201 D25 3.13250 0.00000 -0.00000 0.00000 -0.00000 3.13250 D26 0.01769 -0.00000 0.00001 -0.00001 -0.00001 0.01769 D27 -3.13301 0.00000 -0.00000 0.00000 -0.00000 -3.13301 D28 -0.00969 0.00000 -0.00000 0.00001 0.00001 -0.00968 D29 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D30 -0.93646 -0.00000 0.00000 -0.00001 -0.00001 -0.93647 D31 1.22132 -0.00000 -0.00000 -0.00001 -0.00001 1.22131 D32 -3.01176 -0.00000 0.00000 -0.00001 -0.00001 -3.01177 D33 -3.00711 -0.00000 0.00000 -0.00001 -0.00000 -3.00712 D34 -0.84933 -0.00000 0.00000 -0.00001 -0.00001 -0.84934 D35 1.20077 -0.00000 0.00000 -0.00000 -0.00000 1.20077 D36 1.16899 0.00000 0.00000 -0.00000 -0.00000 1.16899 D37 -2.95641 0.00000 -0.00000 -0.00000 -0.00001 -2.95642 D38 -0.90631 0.00000 0.00000 -0.00000 -0.00000 -0.90631 D39 1.23635 -0.00000 0.00000 0.00002 0.00002 1.23637 D40 -0.84475 0.00000 0.00001 0.00003 0.00003 -0.84472 D41 -2.95502 -0.00000 0.00001 0.00002 0.00003 -2.95498 D42 -2.98964 0.00000 0.00000 0.00002 0.00002 -2.98961 D43 1.21244 0.00000 0.00000 0.00003 0.00003 1.21248 D44 -0.89782 0.00000 0.00001 0.00003 0.00003 -0.89779 D45 -0.88603 -0.00000 0.00000 0.00002 0.00002 -0.88601 D46 -2.96714 -0.00000 0.00000 0.00002 0.00003 -2.96711 D47 1.20578 -0.00000 0.00001 0.00002 0.00003 1.20581 D48 -3.05704 0.00000 0.00001 0.00001 0.00002 -3.05702 D49 0.07322 0.00000 0.00001 0.00002 0.00002 0.07324 D50 1.15573 -0.00000 0.00001 0.00001 0.00001 1.15574 D51 -1.99720 0.00000 0.00001 0.00001 0.00002 -1.99718 D52 -0.95578 -0.00000 0.00001 0.00001 0.00001 -0.95577 D53 2.17448 -0.00000 0.00001 0.00001 0.00002 2.17450 D54 1.11579 0.00000 0.00000 0.00001 0.00001 1.11580 D55 -0.98277 0.00000 0.00000 0.00001 0.00001 -0.98275 D56 -3.07506 0.00000 0.00000 0.00001 0.00002 -3.07504 D57 -1.05355 0.00000 0.00001 0.00001 0.00002 -1.05353 D58 3.13109 0.00000 0.00000 0.00001 0.00002 3.13110 D59 1.03879 0.00000 0.00001 0.00001 0.00002 1.03881 D60 -3.12175 -0.00000 0.00000 0.00001 0.00001 -3.12174 D61 1.06288 -0.00000 0.00000 0.00001 0.00001 1.06289 D62 -1.02941 -0.00000 0.00000 0.00001 0.00001 -1.02940 D63 1.87926 -0.00000 -0.00001 -0.00004 -0.00006 1.87921 D64 -1.25119 -0.00000 -0.00001 -0.00004 -0.00005 -1.25124 D65 -2.23757 -0.00000 -0.00002 -0.00004 -0.00006 -2.23763 D66 0.91516 -0.00000 -0.00001 -0.00004 -0.00005 0.91511 D67 -0.15519 -0.00000 -0.00002 -0.00004 -0.00006 -0.15524 D68 2.99754 -0.00000 -0.00001 -0.00004 -0.00005 2.99750 D69 -0.00733 0.00000 0.00000 0.00001 0.00001 -0.00732 D70 3.12622 0.00000 0.00000 0.00000 0.00001 3.12623 D71 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00447 0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D73 -3.12844 -0.00000 -0.00000 -0.00001 -0.00001 -3.12844 D74 0.01973 -0.00000 -0.00000 -0.00000 -0.00001 0.01973 D75 0.00249 -0.00000 0.00000 -0.00000 0.00000 0.00250 D76 -3.13252 -0.00000 0.00000 0.00000 0.00000 -3.13252 D77 3.13663 0.00000 -0.00000 0.00000 -0.00000 3.13663 D78 -0.00259 0.00000 -0.00000 0.00000 0.00000 -0.00259 D79 0.00293 0.00000 -0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 -0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 -0.00000 -0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 -0.00000 0.00000 -0.00000 0.00000 -0.00596 D85 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D86 -3.12641 -0.00000 -0.00000 -0.00001 -0.00001 -3.12641 D87 3.13049 0.00000 -0.00000 0.00000 0.00000 3.13050 D88 0.00113 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D89 -2.96766 0.00000 -0.00000 -0.00001 -0.00002 -2.96768 D90 0.17597 0.00000 -0.00001 -0.00002 -0.00002 0.17595 D91 0.18851 -0.00000 -0.00000 -0.00002 -0.00002 0.18849 D92 -2.95104 -0.00000 -0.00000 -0.00002 -0.00003 -2.95106 D93 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 -0.00000 0.00000 0.00000 3.13916 D101 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 -0.00000 -0.00000 0.02247 D103 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D104 -3.12115 -0.00000 0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D106 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 -0.00000 0.00000 0.00000 -0.00618 D108 3.13904 0.00000 -0.00000 0.00000 -0.00000 3.13904 D109 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D120 -0.00456 0.00000 -0.00000 0.00000 0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-6.332778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761744 -1.633142 2.627128 2 9 0 -3.562603 -1.017836 1.751516 3 9 0 -6.953667 -0.906161 -1.480661 4 8 0 -0.769903 0.275544 -1.203653 5 7 0 -2.138725 1.986178 0.763979 6 7 0 1.556312 -1.068448 0.257631 7 7 0 -1.855263 2.696673 -0.349395 8 7 0 -3.726383 3.486109 0.631532 9 7 0 8.613564 0.928139 -1.745799 10 6 0 -1.497807 -0.216166 -0.101806 11 6 0 -0.873095 -1.582567 0.305058 12 6 0 -1.381747 0.793731 1.068020 13 6 0 -2.971743 -0.418637 -0.466324 14 6 0 -0.802279 -2.536254 -0.888879 15 6 0 0.489294 -1.406013 0.914274 16 6 0 -3.934329 -0.803276 0.467803 17 6 0 -3.417799 -0.208316 -1.772194 18 6 0 2.655886 -0.964248 1.077969 19 6 0 -5.274495 -0.973759 0.158943 20 6 0 -4.752370 -0.368222 -2.134168 21 6 0 -3.260850 2.458872 1.325300 22 6 0 2.411821 -1.233751 2.402337 23 6 0 -5.660381 -0.748551 -1.155922 24 6 0 3.943019 -0.572130 0.491628 25 6 0 -2.836161 3.584607 -0.383390 26 6 0 5.139551 -0.645154 1.221762 27 6 0 3.982842 -0.109121 -0.832825 28 6 0 6.342447 -0.258843 0.652509 29 6 0 5.180357 0.278350 -1.413920 30 6 0 6.367808 0.206453 -0.671232 31 6 0 7.605529 0.604031 -1.263486 32 1 0 -1.531112 -2.008901 1.069133 33 1 0 -0.331225 1.063734 1.198402 34 1 0 -1.765247 0.383519 2.000825 35 1 0 -0.133730 -2.135267 -1.652109 36 1 0 -1.794005 -2.674803 -1.327464 37 1 0 -0.424541 -3.511303 -0.570393 38 1 0 -0.985367 1.225208 -1.278131 39 1 0 -2.686376 0.082920 -2.517853 40 1 0 -5.988724 -1.269169 0.918782 41 1 0 -5.088840 -0.203002 -3.151941 42 1 0 -3.686906 2.036002 2.224031 43 1 0 3.095112 -1.209408 3.239901 44 1 0 -2.900689 4.328027 -1.165814 45 1 0 5.137209 -1.017721 2.241092 46 1 0 3.057367 -0.055741 -1.396080 47 1 0 7.264103 -0.319664 1.222222 48 1 0 5.203995 0.638296 -2.437560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454804 0.000000 3 F 8.770974 4.686016 0.000000 4 O 4.545756 4.266736 6.301753 0.000000 5 N 4.998352 3.467963 6.048777 2.944744 0.000000 6 N 2.562173 5.332686 8.687216 3.058257 4.820832 7 N 5.869898 4.596348 6.344596 2.787405 1.350834 8 N 7.094534 4.643998 5.845405 4.734597 2.188148 9 N 9.345251 12.817062 15.677168 9.421743 11.091895 10 C 3.815818 2.888056 5.669545 1.409145 2.451669 11 C 2.840293 3.105579 6.373356 2.395711 3.814232 12 C 3.593756 2.916347 6.358592 2.409018 1.444780 13 C 4.998339 2.372124 4.137907 2.423560 2.826783 14 C 3.952731 4.110556 6.391164 2.829548 4.997041 15 C 1.749195 4.155662 7.834745 2.983090 4.293721 16 C 5.234927 1.353564 3.594926 3.737809 3.330612 17 C 6.233196 3.618401 3.615846 2.751130 3.589430 18 C 2.536746 6.255089 9.944519 4.298710 5.638430 19 C 6.554609 2.338548 2.347869 4.869166 4.354349 20 C 7.394282 4.115347 2.358422 4.140090 4.557806 21 C 5.883927 3.515710 5.730075 4.167415 1.340778 22 C 1.712541 6.013645 10.143833 5.040288 5.810304 23 C 7.505841 3.595328 1.342715 4.996782 4.854568 24 C 3.975753 7.623669 11.078775 5.079779 6.603539 25 C 7.016627 5.125235 6.190707 3.986497 2.087546 26 C 4.702804 8.726226 12.394238 6.453834 7.752856 27 C 4.966828 8.027349 10.984634 4.782683 6.664356 28 C 6.077175 9.994694 13.481694 7.369967 8.773985 29 C 6.285540 9.388261 12.191885 5.953974 7.824888 30 C 6.759530 10.294740 13.392340 7.157874 8.808425 31 C 8.184082 11.681090 14.638921 8.382084 10.048453 32 H 2.797451 2.361104 6.092748 3.311145 4.052526 33 H 3.241755 3.883385 7.410438 2.565843 2.075255 34 H 3.293154 2.292693 6.379946 3.357238 2.058589 35 H 4.400666 4.958880 6.931928 2.533345 5.181100 36 H 4.822417 3.918367 5.456526 3.125485 5.120323 37 H 3.893443 4.632071 7.088359 3.854932 5.911115 38 H 5.145251 4.566416 6.340690 0.976644 2.465668 39 H 6.426914 4.495215 4.501535 2.331758 3.833111 40 H 6.972786 2.577339 2.611554 5.841829 5.044180 41 H 8.346991 5.199735 2.600997 4.762148 5.369368 42 H 5.780622 3.092677 5.749156 4.832923 2.128639 43 H 2.449418 6.824746 11.106467 6.073598 6.613245 44 H 7.958352 6.125945 6.627404 4.578680 3.128729 45 H 4.435365 8.713577 12.651212 6.959365 8.009025 46 H 4.893288 7.393037 10.047445 3.846397 5.986205 47 H 6.780830 10.862097 14.484285 8.413345 9.692268 48 H 7.109436 9.856185 12.292670 6.110775 8.122941 6 7 8 9 10 6 N 0.000000 7 N 5.116977 0.000000 8 N 6.985031 2.255331 0.000000 9 N 7.602953 10.708594 12.824554 0.000000 10 C 3.191115 2.945115 4.383056 10.307859 0.000000 11 C 2.483663 4.439015 5.825746 10.025285 1.556552 12 C 3.571642 2.419601 3.596768 10.384694 1.549792 13 C 4.631376 3.311398 4.125750 11.733294 1.531782 14 C 3.005311 5.365011 6.865195 10.069480 2.546773 15 C 1.297558 4.891405 6.464112 8.861603 2.529175 16 C 5.501057 4.152105 4.297544 12.858750 2.570175 17 C 5.440753 3.592330 4.418360 12.084945 2.544922 18 C 1.375818 5.982488 7.793480 6.859207 4.382312 19 C 6.832175 5.041986 4.744515 14.146498 3.860740 20 C 6.783103 4.579545 4.853619 13.434269 3.840026 21 C 6.065225 2.199279 1.324104 12.360278 3.507248 22 C 2.314948 6.420923 7.942945 7.768038 4.753041 23 C 7.360782 5.196054 4.986752 14.384184 4.326849 24 C 2.448971 6.709132 8.678053 5.391741 5.484656 25 C 6.430836 1.323535 1.353611 11.832547 4.039352 26 C 3.734747 7.909726 9.799005 4.832228 6.781621 27 C 2.827977 6.495356 8.631464 4.832495 5.530222 28 C 4.870162 8.771620 10.742739 3.509811 7.876572 29 C 4.212084 7.515413 9.685226 3.509883 6.823786 30 C 5.063463 8.597888 10.693271 2.592092 7.897515 31 C 6.457864 9.732486 11.845239 1.163532 9.213736 32 H 3.327938 4.925415 5.933451 10.929981 2.141519 33 H 2.999007 2.717509 4.209079 9.417852 2.165548 34 H 4.022398 3.298835 3.917535 11.047783 2.202772 35 H 2.764317 5.292294 7.051386 9.268677 2.819058 36 H 4.039495 5.460139 6.747488 11.021509 2.763126 37 H 3.252221 6.374541 7.830107 10.137926 3.497056 38 H 3.752273 1.945373 4.033814 9.614907 1.929739 39 H 5.198977 3.496379 4.752046 11.357777 2.709139 40 H 7.576607 5.866999 5.273839 15.005165 4.724273 41 H 7.518791 5.168985 5.457151 13.820730 4.711583 42 H 6.402786 3.227061 2.154164 12.972605 3.908189 43 H 3.358826 7.255806 8.682411 7.738192 5.766146 44 H 7.142339 2.102564 2.149663 12.019719 4.873386 45 H 4.093839 8.330786 10.071665 5.636196 7.082026 46 H 2.452244 5.727587 7.916765 5.653463 4.738194 47 H 5.836951 9.732989 11.645754 3.491017 8.861987 48 H 4.845888 7.643982 9.863114 3.491089 7.148426 11 12 13 14 15 11 C 0.000000 12 C 2.547082 0.000000 13 C 2.520731 2.520344 0.000000 14 C 1.529713 3.905642 3.060952 0.000000 15 C 1.502804 2.891938 3.854834 2.489371 0.000000 16 C 3.163058 3.070239 1.395390 3.827994 4.486767 17 C 3.560767 3.635439 1.395886 3.611161 4.890498 18 C 3.665162 4.403756 5.861121 4.277686 2.217221 19 C 4.445708 4.370804 2.449854 4.851807 5.829119 20 C 4.740594 4.792206 2.440262 4.674861 6.151834 21 C 4.803696 2.523870 3.401994 5.991531 5.400913 22 C 3.912917 4.503581 6.154380 4.781115 2.437235 23 C 5.074264 5.062732 2.795204 5.183469 6.521999 24 C 4.924504 5.527290 6.982490 5.318030 3.578017 25 C 5.570213 3.465675 4.006398 6.469710 6.135869 26 C 6.153942 6.679922 8.288187 6.583040 4.722113 27 C 5.200571 5.762566 6.971110 5.365772 4.115721 28 C 7.344182 7.806646 9.382508 7.655690 5.970253 29 C 6.562178 7.034689 8.236532 6.632466 5.501240 30 C 7.522261 7.964013 9.362689 7.679842 6.298476 31 C 8.895426 9.286712 10.656453 8.982926 7.708678 32 H 1.094786 2.806609 2.638557 2.154788 2.114118 33 H 2.845100 1.092473 3.455586 4.187905 2.617944 34 H 2.745369 1.088793 2.861103 4.219333 3.076683 35 H 2.163941 4.187562 3.522388 1.090994 2.739761 36 H 2.169374 4.235448 2.686803 1.093193 3.442190 37 H 2.165096 4.704674 4.007949 1.093087 2.733419 38 H 3.225321 2.418204 2.703136 3.785979 3.728887 39 H 3.745753 3.881468 2.131142 3.614339 4.907271 40 H 5.161835 5.049957 3.426967 5.636697 6.479465 41 H 5.623749 5.704742 3.426534 5.379602 7.006920 42 H 4.969309 2.862405 3.711432 6.238334 5.568086 43 H 4.949668 5.363944 7.153192 5.830695 3.498211 44 H 6.419480 4.448421 4.798454 7.183201 6.978394 45 H 6.339639 6.866895 8.569954 6.883326 4.849157 46 H 4.546822 5.147729 6.111162 4.615958 3.708904 47 H 8.285535 8.718609 10.374658 8.627661 6.868261 48 H 7.027461 7.462255 8.476176 6.967892 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620359 6.751630 0.000000 19 C 1.385822 2.786129 7.983460 0.000000 20 C 2.762013 1.392004 8.096624 2.428507 0.000000 21 C 3.439548 4.090599 6.840079 4.147061 4.710097 22 C 6.648410 7.243113 1.373372 8.011233 8.523770 23 C 2.370386 2.387639 8.613773 1.388703 1.387840 24 C 7.880775 7.709662 1.467741 9.232255 9.085493 25 C 4.602611 4.080851 7.279439 5.197913 4.728841 26 C 9.106524 9.076500 2.508205 10.473296 10.449358 27 C 8.053266 7.460679 2.478546 9.350373 8.835415 28 C 10.292845 10.057044 3.777479 11.649379 11.439952 29 C 9.369541 8.619367 3.758526 10.646389 9.979774 30 C 10.413981 9.856077 4.267155 11.731381 11.230708 31 C 11.753561 11.064919 5.695689 13.054031 12.426626 32 H 2.755101 3.856790 4.315359 3.989095 4.830059 33 H 4.123332 4.468723 3.612484 5.446813 5.718658 34 H 2.909219 4.161354 4.713232 4.189218 5.156179 35 H 4.551129 3.809550 4.075116 5.572833 4.968568 36 H 3.362527 2.986310 5.339816 4.149309 3.837058 37 H 4.553007 4.616670 4.323611 5.522057 5.572653 38 H 3.982388 2.866324 4.858359 5.029638 4.178772 39 H 3.355127 1.084346 6.524282 3.870422 2.149204 40 H 2.154293 3.869938 8.651451 1.083857 3.414788 41 H 3.846527 2.167051 8.857336 3.404480 1.084607 42 H 3.347695 4.591209 7.109569 3.980413 5.090128 43 H 7.567200 8.278967 2.219678 8.921779 9.548360 44 H 5.483375 4.605813 7.994890 5.958093 5.140155 45 H 9.245721 9.484185 2.740927 10.617949 10.833675 46 H 7.274385 6.487874 2.665988 8.525301 7.850759 47 H 11.234229 11.094230 4.655316 12.600588 12.476511 48 H 9.696816 8.688774 4.628170 10.915095 10.011710 21 22 23 24 25 21 C 0.000000 22 C 6.853807 0.000000 23 C 4.711877 8.834991 0.000000 24 C 7.859880 2.536359 9.745298 0.000000 25 C 2.089800 7.649717 5.229655 8.000088 0.000000 26 C 8.956140 3.029970 11.059051 1.403609 9.169482 27 C 7.982679 3.768179 9.669799 1.403616 7.768167 28 C 10.003096 4.411594 12.148173 2.425136 10.004601 29 C 9.138488 4.951269 10.892323 2.425992 8.732576 30 C 10.088141 5.212567 12.075773 2.799650 9.808559 31 C 11.323446 6.617424 13.335119 4.228210 10.894370 32 H 4.797771 4.233794 4.856976 5.688930 5.924551 33 H 3.247340 3.775208 6.101404 4.630846 3.889933 34 H 2.645799 4.497185 5.139912 5.981241 4.132590 35 H 6.304757 4.871457 5.719533 4.864040 6.452112 36 H 5.961830 5.803190 4.323047 6.375246 6.415417 37 H 6.876140 4.697799 5.948921 5.370494 7.496855 38 H 3.671185 5.579714 5.076063 5.536376 3.129339 39 H 4.554668 7.206491 3.375042 7.309921 4.103679 40 H 4.637332 8.530612 2.164081 9.965332 5.932407 41 H 5.520218 9.390014 2.146713 9.746093 5.204365 42 H 1.080769 6.922250 4.803376 8.247383 3.149697 43 H 7.584209 1.081200 9.807870 2.945857 8.443389 44 H 3.135140 8.478670 5.778205 8.578753 1.081214 45 H 9.135249 2.738688 11.322549 2.164547 9.573086 46 H 7.324551 4.028946 8.748531 2.148133 7.000810 47 H 10.886024 5.076699 13.148452 3.409854 10.946993 48 H 9.440721 5.892826 11.027267 3.411061 8.805934 26 27 28 29 30 26 C 0.000000 27 C 2.417982 0.000000 28 C 1.385728 2.792197 0.000000 29 C 2.793089 1.386307 2.430876 0.000000 30 C 2.411903 2.411175 1.403365 1.402425 0.000000 31 C 3.717253 3.717245 2.451727 2.451562 1.428560 32 H 6.810349 6.134353 8.076460 7.512715 8.386275 33 H 5.731512 4.910462 6.825328 6.149681 7.007674 34 H 7.024340 6.427503 8.244106 7.740346 8.562583 35 H 6.187655 4.660757 7.125524 5.841387 6.979669 36 H 7.661085 6.340296 8.715446 7.574319 8.680292 37 H 6.510434 5.573934 7.606977 6.818203 7.743893 38 H 6.874762 5.163510 7.721829 6.239482 7.448180 39 H 8.704020 6.881473 9.575366 7.946216 9.241403 40 H 11.149875 10.190484 12.375356 11.514543 12.545497 41 H 11.133049 9.363895 12.047874 10.426353 11.729295 42 H 9.278981 8.530589 10.407878 9.744351 10.622009 43 H 2.927627 4.311124 4.259502 5.312223 5.292652 44 H 9.750822 8.196473 10.477654 9.042386 10.155641 45 H 1.085285 3.406916 2.133563 3.878243 3.390369 46 H 3.396468 1.084717 3.876818 2.149191 3.398996 47 H 2.149340 3.877398 1.085229 3.413042 2.159932 48 H 3.878407 2.150587 3.413130 1.085339 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322516 3.301140 0.000000 34 H 9.925512 2.578089 1.778481 0.000000 35 H 8.218936 3.061666 4.289291 4.727584 0.000000 36 H 9.955203 2.501243 4.743035 4.520140 1.775670 37 H 9.049772 2.483900 4.905946 4.855749 1.774304 38 H 8.613337 4.033230 2.566552 3.473932 3.486824 39 H 10.381151 4.310083 4.507692 4.621395 3.490826 40 H 13.895139 4.521075 6.126004 4.662612 6.452950 41 H 12.859415 5.808284 6.570008 6.159648 5.525962 42 H 11.905142 4.726783 3.641129 2.544267 6.711856 43 H 6.626682 5.172366 4.590716 5.262682 5.934172 44 H 11.147121 6.857652 4.779883 5.184204 7.047462 45 H 4.583093 6.842692 5.943351 7.047347 6.647459 46 H 4.597680 5.562935 4.412154 5.915193 3.817470 47 H 2.673673 8.957274 7.720321 9.090096 8.141629 48 H 2.673385 8.041530 6.636254 8.266469 6.066374 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983267 4.821821 0.000000 39 H 3.133430 4.671931 2.394821 0.000000 40 H 4.961562 6.181015 6.006823 4.954201 0.000000 41 H 4.504937 6.274148 4.731748 2.501130 4.303171 42 H 6.195795 7.016013 4.496759 5.225042 4.233934 43 H 6.849209 5.674947 6.556697 8.261201 9.375887 44 H 7.091580 8.242630 3.648090 4.460368 6.723846 45 H 7.970084 6.712336 7.409561 9.223202 11.207057 46 H 5.513619 4.974570 4.242457 5.853903 9.416090 47 H 9.700355 8.515590 8.757405 10.637775 13.290262 48 H 7.821824 7.237810 6.324314 7.910300 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989961 0.000000 43 H 10.432908 7.586860 0.000000 44 H 5.409522 4.166842 9.274866 0.000000 45 H 11.589678 9.337587 2.281343 10.236789 0.000000 46 H 8.334592 7.935100 4.777519 7.400600 4.298856 47 H 13.105041 11.246216 4.716265 11.429206 2.459483 48 H 10.351839 10.135686 6.332058 8.995408 4.963531 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484830 4.307637 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865717 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1952294020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1409695778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000002 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2442 669. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 5 cycles NFock= 5 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 0.000001751 -0.000002101 -0.000000937 2 9 0.000000860 -0.000001096 0.000000970 3 9 -0.000001648 0.000000801 0.000002264 4 8 -0.000001075 0.000000710 0.000000143 5 7 -0.000000972 -0.000000093 0.000002918 6 7 -0.000000562 -0.000000828 -0.000001037 7 7 -0.000000404 0.000000509 0.000003638 8 7 0.000000545 0.000000550 0.000004247 9 7 -0.000001424 0.000000952 -0.000002966 10 6 -0.000000906 0.000000041 0.000001249 11 6 0.000000657 -0.000000723 -0.000000992 12 6 0.000000763 -0.000001271 0.000000797 13 6 0.000000060 0.000000292 0.000001191 14 6 -0.000000465 0.000001099 -0.000000590 15 6 0.000000741 0.000000141 -0.000002301 16 6 0.000001547 -0.000000215 0.000001209 17 6 -0.000000228 0.000001206 0.000001977 18 6 0.000001641 -0.000000129 -0.000001385 19 6 -0.000001392 -0.000000181 0.000000701 20 6 -0.000001132 0.000001250 0.000001599 21 6 0.000001769 -0.000001760 0.000002670 22 6 0.000000585 -0.000001645 -0.000002131 23 6 0.000000892 0.000000685 0.000003622 24 6 -0.000000230 -0.000000626 -0.000002639 25 6 -0.000000254 -0.000000199 0.000002473 26 6 0.000000128 -0.000000603 -0.000003253 27 6 -0.000000350 0.000000210 -0.000000479 28 6 0.000000057 -0.000000215 -0.000003839 29 6 -0.000000352 0.000001001 -0.000002305 30 6 -0.000000669 0.000000203 -0.000002085 31 6 0.000000782 0.000001465 -0.000004074 32 1 0.000000379 -0.000000798 -0.000000289 33 1 0.000000646 -0.000000804 0.000000892 34 1 0.000000766 -0.000001189 0.000001143 35 1 -0.000000866 0.000001028 -0.000001260 36 1 -0.000000703 0.000000679 -0.000001095 37 1 -0.000000052 0.000000113 -0.000002323 38 1 -0.000000578 0.000000742 0.000001260 39 1 -0.000001192 0.000001749 0.000001197 40 1 0.000000776 -0.000000648 0.000002115 41 1 -0.000001331 0.000002011 0.000002384 42 1 0.000000926 -0.000001650 0.000003004 43 1 0.000001497 -0.000002019 -0.000002190 44 1 -0.000000833 0.000000947 0.000004341 45 1 0.000001117 -0.000001488 -0.000002763 46 1 -0.000000769 0.000001007 -0.000001684 47 1 0.000000568 -0.000000728 -0.000003522 48 1 -0.000001068 0.000001619 -0.000001864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004341 RMS 0.000001544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001395 RMS 0.000000272 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 18 19 20 DE= -8.37D-11 DEPred=-6.33D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.27D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00294 0.00310 0.00381 0.00639 Eigenvalues --- 0.00766 0.01031 0.01278 0.01422 0.01522 Eigenvalues --- 0.01812 0.01865 0.01909 0.02048 0.02060 Eigenvalues --- 0.02122 0.02129 0.02158 0.02165 0.02168 Eigenvalues --- 0.02180 0.02197 0.02199 0.02201 0.02223 Eigenvalues --- 0.02231 0.02244 0.02253 0.02264 0.02303 Eigenvalues --- 0.02428 0.02478 0.02513 0.02800 0.04063 Eigenvalues --- 0.04911 0.05142 0.05271 0.05603 0.05649 Eigenvalues --- 0.05690 0.05806 0.06110 0.06688 0.06849 Eigenvalues --- 0.07864 0.08228 0.08543 0.09204 0.12642 Eigenvalues --- 0.14988 0.15266 0.15928 0.15983 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16058 0.16124 0.16340 0.16483 0.17104 Eigenvalues --- 0.17513 0.19285 0.20462 0.21943 0.22188 Eigenvalues --- 0.22659 0.22812 0.23469 0.24024 0.24290 Eigenvalues --- 0.24534 0.24826 0.24942 0.25010 0.25105 Eigenvalues --- 0.25258 0.25498 0.25908 0.26449 0.27552 Eigenvalues --- 0.27983 0.28695 0.29857 0.31669 0.32065 Eigenvalues --- 0.32816 0.33625 0.34243 0.34451 0.34459 Eigenvalues --- 0.34585 0.34705 0.34859 0.35230 0.35343 Eigenvalues --- 0.35349 0.35416 0.35446 0.35495 0.35564 Eigenvalues --- 0.35657 0.35901 0.35941 0.36183 0.36235 Eigenvalues --- 0.37124 0.41414 0.41613 0.42262 0.42570 Eigenvalues --- 0.42919 0.44801 0.44925 0.45350 0.46203 Eigenvalues --- 0.46531 0.46822 0.47416 0.47543 0.48205 Eigenvalues --- 0.48960 0.49451 0.49574 0.51508 0.52077 Eigenvalues --- 0.52933 0.53729 0.55921 0.56834 0.61653 Eigenvalues --- 0.64925 0.66678 1.26841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.14083024D-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= 1.45313251D-03 Quartic linear search produced a step of -0.22631. Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 -0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R4 2.53736 0.00000 0.00000 0.00000 0.00000 2.53736 R5 2.66290 0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 -0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50219 R14 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 -0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63691 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61882 0.00000 0.00000 0.00000 0.00000 2.61882 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 -0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 -0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 -0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95538 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93596 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92268 0.00000 -0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 0.00000 1.90960 A14 1.91539 0.00000 -0.00000 0.00000 -0.00000 1.91539 A15 1.94105 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 0.00000 1.85777 A18 1.92589 0.00000 -0.00000 0.00000 0.00000 1.92589 A19 1.90685 0.00000 -0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 -0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 0.00000 1.89985 A25 1.95498 -0.00000 -0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 -0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 -0.00000 0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 -0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 -0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 -0.00000 0.00000 0.00000 2.05809 A44 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 -0.00000 -0.00000 -0.00000 2.11127 A50 2.12335 0.00000 0.00000 0.00000 0.00000 2.12335 A51 2.06628 -0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 -0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 -0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 -0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 -0.00000 -0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 -0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 -0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 -0.00000 0.00000 2.12943 A63 2.12453 0.00000 -0.00000 0.00000 0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00351 -0.00000 -0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 -0.00000 -0.00000 0.00000 0.00000 2.09970 A71 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 -0.00000 0.00000 0.00000 2.10858 A73 2.07374 0.00000 0.00000 -0.00000 0.00000 2.07374 A74 2.10086 -0.00000 -0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.252717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633144 2.627130 2 9 0 -3.562611 -1.017850 1.751511 3 9 0 -6.953659 -0.906170 -1.480683 4 8 0 -0.769906 0.275549 -1.203643 5 7 0 -2.138734 1.986179 0.763987 6 7 0 1.556313 -1.068449 0.257632 7 7 0 -1.855259 2.696681 -0.349378 8 7 0 -3.726379 3.486125 0.631543 9 7 0 8.613565 0.928125 -1.745814 10 6 0 -1.497810 -0.216165 -0.101799 11 6 0 -0.873095 -1.582566 0.305064 12 6 0 -1.381759 0.793729 1.068030 13 6 0 -2.971743 -0.418639 -0.466323 14 6 0 -0.802281 -2.536252 -0.888874 15 6 0 0.489296 -1.406011 0.914277 16 6 0 -3.934332 -0.803286 0.467796 17 6 0 -3.417792 -0.208310 -1.772194 18 6 0 2.655888 -0.964245 1.077970 19 6 0 -5.274496 -0.973772 0.158929 20 6 0 -4.752361 -0.368220 -2.134175 21 6 0 -3.260858 2.458877 1.325305 22 6 0 2.411823 -1.233746 2.402338 23 6 0 -5.660376 -0.748558 -1.155936 24 6 0 3.943020 -0.572130 0.491626 25 6 0 -2.836154 3.584619 -0.383377 26 6 0 5.139551 -0.645137 1.221763 27 6 0 3.982844 -0.109140 -0.832832 28 6 0 6.342446 -0.258828 0.652506 29 6 0 5.180358 0.278328 -1.413932 30 6 0 6.367809 0.206447 -0.671241 31 6 0 7.605529 0.604021 -1.263500 32 1 0 -1.531109 -2.008901 1.069140 33 1 0 -0.331237 1.063732 1.198420 34 1 0 -1.765266 0.383517 2.000831 35 1 0 -0.133740 -2.135259 -1.652108 36 1 0 -1.794008 -2.674807 -1.327454 37 1 0 -0.424532 -3.511299 -0.570394 38 1 0 -0.985371 1.225213 -1.278119 39 1 0 -2.686367 0.082934 -2.517848 40 1 0 -5.988727 -1.269188 0.918764 41 1 0 -5.088826 -0.202995 -3.151949 42 1 0 -3.686924 2.036001 2.224029 43 1 0 3.095114 -1.209401 3.239902 44 1 0 -2.900673 4.328046 -1.165795 45 1 0 5.137209 -1.017686 2.241099 46 1 0 3.057369 -0.055772 -1.396090 47 1 0 7.264101 -0.319635 1.222222 48 1 0 5.203996 0.638259 -2.437578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770983 4.686017 0.000000 4 O 4.545756 4.266734 6.301747 0.000000 5 N 4.998360 3.467971 6.048780 2.944744 0.000000 6 N 2.562173 5.332693 8.687215 3.058259 4.820842 7 N 5.869899 4.596360 6.344610 2.787408 1.350834 8 N 7.094545 4.644021 5.845434 4.734600 2.188149 9 N 9.345253 12.817073 15.677162 9.421748 11.091912 10 C 3.815820 2.888055 5.669543 1.409144 2.451671 11 C 2.840293 3.105578 6.373356 2.395712 3.814236 12 C 3.593763 2.916348 6.358591 2.409019 1.444780 13 C 4.998343 2.372123 4.137907 2.423556 2.826786 14 C 3.952731 4.110548 6.391155 2.829549 4.997043 15 C 1.749196 4.155669 7.834747 2.983088 4.293726 16 C 5.234936 1.353564 3.594927 3.737805 3.330619 17 C 6.233199 3.618401 3.615846 2.751122 3.589428 18 C 2.536747 6.255099 9.944520 4.298710 5.638438 19 C 6.554619 2.338548 2.347869 4.869161 4.354355 20 C 7.394286 4.115347 2.358422 4.140082 4.557805 21 C 5.883940 3.515727 5.730086 4.167414 1.340777 22 C 1.712541 6.013656 10.143837 5.040285 5.810308 23 C 7.505848 3.595328 1.342715 4.996775 4.854571 24 C 3.975753 7.623678 11.078772 5.079780 6.603548 25 C 7.016631 5.125252 6.190729 3.986498 2.087547 26 C 4.702804 8.726235 12.394237 6.453832 7.752858 27 C 4.966828 8.027358 10.984629 4.782689 6.664376 28 C 6.077176 9.994703 13.481690 7.369966 8.773990 29 C 6.285540 9.388271 12.191877 5.953980 7.824909 30 C 6.759531 10.294750 13.392335 7.157877 8.808439 31 C 8.184085 11.681101 14.638915 8.382088 10.048469 32 H 2.797449 2.361104 6.092755 3.311146 4.052530 33 H 3.241754 3.883384 7.410438 2.565847 2.075256 34 H 3.293171 2.292693 6.379942 3.357239 2.058589 35 H 4.400670 4.958869 6.931907 2.533342 5.181097 36 H 4.822415 3.918353 5.456515 3.125494 5.120328 37 H 3.893442 4.632070 7.088358 3.854932 5.911119 38 H 5.145250 4.566416 6.340686 0.976644 2.465667 39 H 6.426914 4.495215 4.501535 2.331750 3.833104 40 H 6.972797 2.577339 2.611556 5.841825 5.044187 41 H 8.346994 5.199735 2.600997 4.762139 5.369365 42 H 5.780641 3.092690 5.749159 4.832921 2.128638 43 H 2.449417 6.824757 11.106472 6.073595 6.613248 44 H 7.958354 6.125965 6.627434 4.578683 3.128730 45 H 4.435365 8.713586 12.651214 6.959362 8.009021 46 H 4.893289 7.393046 10.047439 3.846407 5.986233 47 H 6.780830 10.862106 14.484282 8.413343 9.692268 48 H 7.109437 9.856194 12.292660 6.110782 8.122967 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985040 2.255331 0.000000 9 N 7.602954 10.708599 12.824562 0.000000 10 C 3.191119 2.945121 4.383065 10.307865 0.000000 11 C 2.483664 4.439019 5.825757 10.025287 1.556553 12 C 3.571654 2.419601 3.596770 10.384713 1.549792 13 C 4.631377 3.311409 4.125768 11.733295 1.531781 14 C 3.005310 5.365017 6.865205 10.069479 2.546773 15 C 1.297558 4.891404 6.464119 8.861604 2.529176 16 C 5.501060 4.152118 4.297569 12.858755 2.570173 17 C 5.440749 3.592338 4.418374 12.084939 2.544919 18 C 1.375819 5.982486 7.793485 6.859208 4.382315 19 C 6.832178 5.042002 4.744545 14.146501 3.860739 20 C 6.783099 4.579555 4.853639 13.434259 3.840023 21 C 6.065236 2.199278 1.324104 12.360295 3.507252 22 C 2.314948 6.420918 7.942947 7.768041 4.753041 23 C 7.360781 5.196068 4.986779 14.384179 4.326847 24 C 2.448970 6.709132 8.678057 5.391743 5.484659 25 C 6.430840 1.323535 1.353612 11.832551 4.039358 26 C 3.734748 7.909715 9.799000 4.832229 6.781622 27 C 2.827975 6.495368 8.631479 4.832498 5.530229 28 C 4.870163 8.771612 10.742734 3.509811 7.876573 29 C 4.212083 7.515425 9.685241 3.509885 6.823793 30 C 5.063463 8.597890 10.693276 2.592093 7.897520 31 C 6.457865 9.732490 11.845246 1.163532 9.213742 32 H 3.327938 4.925421 5.933465 10.929982 2.141521 33 H 2.999020 2.717507 4.209076 9.417876 2.165548 34 H 4.022416 3.298834 3.917536 11.047809 2.202772 35 H 2.764321 5.292294 7.051387 9.268681 2.819054 36 H 4.039497 5.460153 6.747504 11.021512 2.763129 37 H 3.252213 6.374546 7.830120 10.137914 3.497058 38 H 3.752276 1.945374 4.033814 9.614914 1.929739 39 H 5.198972 3.496381 4.752052 11.357766 2.709137 40 H 7.576610 5.867014 5.273871 15.005169 4.724271 41 H 7.518785 5.168992 5.457167 13.820715 4.711580 42 H 6.402801 3.227060 2.154165 12.972628 3.908190 43 H 3.358826 7.255798 8.682411 7.738196 5.766145 44 H 7.142340 2.102565 2.149662 12.019715 4.873394 45 H 4.093842 8.330769 10.071652 5.636196 7.082026 46 H 2.452241 5.727610 7.916790 5.653465 4.738204 47 H 5.836951 9.732975 11.645744 3.491016 8.861987 48 H 4.845885 7.644002 9.863135 3.491091 7.148434 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520732 2.520342 0.000000 14 C 1.529712 3.905642 3.060947 0.000000 15 C 1.502804 2.891944 3.854834 2.489371 0.000000 16 C 3.163057 3.070239 1.395389 3.827985 4.486770 17 C 3.560767 3.635435 1.395885 3.611158 4.890496 18 C 3.665163 4.403766 5.861122 4.277688 2.217222 19 C 4.445708 4.370804 2.449854 4.851798 5.829123 20 C 4.740594 4.792203 2.440261 4.674855 6.151832 21 C 4.803704 2.523871 3.402002 5.991536 5.400922 22 C 3.912917 4.503587 6.154380 4.781116 2.437235 23 C 5.074263 5.062730 2.795203 5.183460 6.522000 24 C 4.924504 5.527303 6.982490 5.318029 3.578016 25 C 5.570220 3.465677 4.006412 6.469716 6.135871 26 C 6.153944 6.679929 8.288186 6.583045 4.722113 27 C 5.200570 5.762587 6.971111 5.365765 4.115719 28 C 7.344183 7.806656 9.382507 7.655693 5.970253 29 C 6.562177 7.034710 8.236533 6.632459 5.501238 30 C 7.522262 7.964029 9.362689 7.679841 6.298477 31 C 8.895427 9.286730 10.656454 8.982925 7.708678 32 H 1.094787 2.806608 2.638562 2.154788 2.114118 33 H 2.845099 1.092474 3.455584 4.187907 2.617946 34 H 2.745374 1.088793 2.861100 4.219335 3.076696 35 H 2.163940 4.187561 3.522375 1.090994 2.739764 36 H 2.169374 4.235450 2.686801 1.093193 3.442190 37 H 2.165097 4.704677 4.007949 1.093088 2.733417 38 H 3.225321 2.418205 2.703134 3.785981 3.728884 39 H 3.745755 3.881463 2.131142 3.614342 4.907267 40 H 5.161834 5.049957 3.426966 5.636686 6.479469 41 H 5.623748 5.704737 3.426533 5.379597 7.006917 42 H 4.969315 2.862405 3.711434 6.238336 5.568097 43 H 4.949668 5.363949 7.153193 5.830696 3.498211 44 H 6.419489 4.448423 4.798472 7.183211 6.978395 45 H 6.339643 6.866896 8.569953 6.883337 4.849160 46 H 4.546820 5.147757 6.111165 4.615945 3.708901 47 H 8.285537 8.718615 10.374656 8.627667 6.868262 48 H 7.027459 7.462280 8.476177 6.967881 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620363 6.751626 0.000000 19 C 1.385822 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096621 2.428507 0.000000 21 C 3.439563 4.090600 6.840089 4.147077 4.710102 22 C 6.648415 7.243111 1.373371 8.011240 8.523768 23 C 2.370386 2.387640 8.613773 1.388702 1.387840 24 C 7.880778 7.709656 1.467741 9.232258 9.085486 25 C 4.602630 4.080861 7.279438 5.197936 4.728856 26 C 9.106527 9.076493 2.508205 10.473299 10.449351 27 C 8.053269 7.460674 2.478545 9.350375 8.835407 28 C 10.292848 10.057036 3.777479 11.649382 11.439943 29 C 9.369545 8.619360 3.758526 10.646390 9.979764 30 C 10.413985 9.856070 4.267156 11.731383 11.230699 31 C 11.753565 11.064912 5.695691 13.054033 12.426616 32 H 2.755105 3.856797 4.315359 3.989100 4.830065 33 H 4.123331 4.468720 3.612494 5.446813 5.718655 34 H 2.909217 4.161348 4.713251 4.189216 5.156173 35 H 4.551114 3.809534 4.075123 5.572815 4.968548 36 H 3.362514 2.986315 5.339818 4.149295 3.837056 37 H 4.553006 4.616672 4.323606 5.522056 5.572653 38 H 3.982386 2.866317 4.858358 5.029636 4.178765 39 H 3.355127 1.084346 6.524276 3.870422 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414788 41 H 3.846526 2.167050 8.857331 3.404480 1.084607 42 H 3.347703 4.591205 7.109584 3.980422 5.090126 43 H 7.567206 8.278964 2.219678 8.921787 9.548359 44 H 5.483397 4.605829 7.994885 5.958121 5.140178 45 H 9.245725 9.484180 2.740927 10.617955 10.833672 46 H 7.274389 6.487869 2.665987 8.525303 7.850751 47 H 11.234232 11.094222 4.655315 12.600591 12.476503 48 H 9.696819 8.688766 4.628170 10.915094 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853815 0.000000 23 C 4.711887 8.834994 0.000000 24 C 7.859891 2.536360 9.745296 0.000000 25 C 2.089800 7.649713 5.229675 8.000087 0.000000 26 C 8.956143 3.029970 11.059049 1.403609 9.169470 27 C 7.982699 3.768179 9.669795 1.403615 7.768178 28 C 10.003101 4.411596 12.148170 2.425137 10.004591 29 C 9.138509 4.951270 10.892317 2.425992 8.732587 30 C 10.088155 5.212569 12.075769 2.799651 9.808560 31 C 11.323461 6.617427 13.335115 4.228212 10.894371 32 H 4.797780 4.233792 4.856982 5.688930 5.924561 33 H 3.247339 3.775209 6.101402 4.630861 3.889931 34 H 2.645799 4.497201 5.139908 5.981261 4.132591 35 H 6.304755 4.871463 5.719513 4.864046 6.452110 36 H 5.961836 5.803191 4.323038 6.375248 6.415432 37 H 6.876148 4.697797 5.948920 5.370485 7.496862 38 H 3.671183 5.579711 5.076059 5.536377 3.129338 39 H 4.554664 7.206485 3.375042 7.309912 4.103681 40 H 4.637349 8.530621 2.164081 9.965336 5.932430 41 H 5.520220 9.390010 2.146713 9.746083 5.204377 42 H 1.080769 6.922265 4.803379 8.247400 3.149698 43 H 7.584216 1.081200 9.807873 2.945858 8.443384 44 H 3.135140 8.478663 5.778233 8.578747 1.081214 45 H 9.135246 2.738688 11.322549 2.164547 9.573067 46 H 7.324579 4.028947 8.748526 2.148133 7.000832 47 H 10.886024 5.076699 13.148449 3.409854 10.946977 48 H 9.440746 5.892828 11.027259 3.411061 8.805952 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451727 2.451563 1.428561 32 H 6.810349 6.134352 8.076460 7.512713 8.386275 33 H 5.731518 4.910489 6.825337 6.149709 7.007695 34 H 7.024356 6.427529 8.244124 7.740373 8.562607 35 H 6.187666 4.660755 7.125534 5.841385 6.979673 36 H 7.661091 6.340293 8.715451 7.574317 8.680294 37 H 6.510433 5.573914 7.606973 6.818183 7.743882 38 H 6.874757 5.163520 7.721826 6.239491 7.448184 39 H 8.704010 6.881464 9.575355 7.946206 9.241392 40 H 11.149880 10.190487 12.375361 11.514545 12.545501 41 H 11.133039 9.363883 12.047862 10.426338 11.729281 42 H 9.278992 8.530614 10.407891 9.744376 10.622030 43 H 2.927627 4.311126 4.259504 5.312227 5.292655 44 H 9.750804 8.196480 10.477637 9.042392 10.155635 45 H 1.085285 3.406915 2.133562 3.878243 3.390369 46 H 3.396467 1.084717 3.876817 2.149191 3.398996 47 H 2.149340 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322538 3.301133 0.000000 34 H 9.925537 2.578089 1.778481 0.000000 35 H 8.218940 3.061666 4.289296 4.727586 0.000000 36 H 9.955205 2.501242 4.743038 4.520139 1.775670 37 H 9.049759 2.483905 4.905947 4.855755 1.774303 38 H 8.613342 4.033231 2.566556 3.473932 3.486820 39 H 10.381140 4.310091 4.507688 4.621389 3.490815 40 H 13.895143 4.521078 6.126003 4.662609 6.452932 41 H 12.859400 5.808291 6.570005 6.159642 5.525943 42 H 11.905164 4.726790 3.641129 2.544266 6.711852 43 H 6.626687 5.172364 4.590715 5.262697 5.934179 44 H 11.147116 6.857663 4.779881 5.184205 7.047462 45 H 4.583094 6.842695 5.943348 7.047359 6.647477 46 H 4.597680 5.562932 4.412191 5.915223 3.817459 47 H 2.673673 8.957275 7.720325 9.090111 8.141641 48 H 2.673386 8.041528 6.636287 8.266497 6.066366 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983276 4.821821 0.000000 39 H 3.133446 4.671936 2.394811 0.000000 40 H 4.961545 6.181013 6.006821 4.954201 0.000000 41 H 4.504938 6.274148 4.731740 2.501129 4.303172 42 H 6.195795 7.016020 4.496755 5.225034 4.233945 43 H 6.849209 5.674945 6.556693 8.261195 9.375896 44 H 7.091601 8.242640 3.648092 4.460376 6.723875 45 H 7.970094 6.712345 7.409553 9.223193 11.207064 46 H 5.513612 4.974543 4.242474 5.853896 9.416092 47 H 9.700362 8.515589 8.757399 10.637763 13.290266 48 H 7.821819 7.237785 6.324328 7.910289 11.839782 41 42 43 44 45 41 H 0.000000 42 H 5.989956 0.000000 43 H 10.432904 7.586875 0.000000 44 H 5.409543 4.166842 9.274856 0.000000 45 H 11.589672 9.337592 2.281341 10.236764 0.000000 46 H 8.334580 7.935129 4.777522 7.400619 4.298856 47 H 13.105029 11.246225 4.716266 11.429181 2.459482 48 H 10.351822 10.135715 6.332062 8.995422 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484830 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1940336093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1397739023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 999. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 4.92D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001230 -0.000001378 -0.000001195 2 9 0.000000822 -0.000001224 0.000000932 3 9 -0.000001271 0.000000813 0.000002450 4 8 -0.000000244 0.000000949 0.000000257 5 7 -0.000000192 -0.000000283 0.000002639 6 7 -0.000000470 -0.000000106 -0.000001014 7 7 -0.000000533 -0.000000129 0.000002423 8 7 -0.000000067 -0.000000693 0.000003471 9 7 -0.000001220 0.000001061 -0.000003170 10 6 -0.000000722 -0.000000096 0.000001115 11 6 0.000000512 -0.000000306 -0.000000849 12 6 0.000000803 -0.000001085 0.000001003 13 6 -0.000000248 0.000000297 0.000001084 14 6 -0.000000494 0.000000796 -0.000000953 15 6 0.000000838 -0.000000739 -0.000001699 16 6 0.000000763 -0.000000296 0.000001549 17 6 -0.000000665 0.000001116 0.000001529 18 6 0.000000945 -0.000000491 -0.000001715 19 6 -0.000000738 -0.000000200 0.000001241 20 6 -0.000001219 0.000001291 0.000001878 21 6 0.000001453 -0.000001197 0.000003346 22 6 0.000000964 -0.000001984 -0.000001969 23 6 0.000000487 0.000000763 0.000002829 24 6 0.000000053 -0.000000341 -0.000002390 25 6 0.000000349 0.000000787 0.000003898 26 6 0.000000656 -0.000000661 -0.000002989 27 6 -0.000000333 0.000000501 -0.000001516 28 6 0.000000067 -0.000000341 -0.000003435 29 6 -0.000000435 0.000000921 -0.000002116 30 6 -0.000000468 0.000000412 -0.000002578 31 6 0.000000005 0.000001130 -0.000003474 32 1 0.000000417 -0.000000741 -0.000000415 33 1 0.000000550 -0.000000706 0.000000887 34 1 0.000000837 -0.000001331 0.000001094 35 1 -0.000000787 0.000001060 -0.000001299 36 1 -0.000000625 0.000000744 -0.000000977 37 1 -0.000000143 0.000000295 -0.000002202 38 1 -0.000000482 0.000000836 0.000001332 39 1 -0.000001242 0.000001592 0.000001308 40 1 0.000000628 -0.000000669 0.000002098 41 1 -0.000001408 0.000002014 0.000002315 42 1 0.000000913 -0.000001488 0.000003117 43 1 0.000001601 -0.000002054 -0.000002187 44 1 -0.000000723 0.000000770 0.000004247 45 1 0.000001091 -0.000001490 -0.000002871 46 1 -0.000000662 0.000000986 -0.000001567 47 1 0.000000571 -0.000000760 -0.000003495 48 1 -0.000001162 0.000001651 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000641 RMS 0.000000125 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 18 19 21 DE= -8.96D-11 DEPred=-4.25D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 5.84D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00151 0.00293 0.00318 0.00378 0.00636 Eigenvalues --- 0.00764 0.01020 0.01227 0.01424 0.01524 Eigenvalues --- 0.01813 0.01863 0.01913 0.02047 0.02060 Eigenvalues --- 0.02122 0.02129 0.02164 0.02167 0.02172 Eigenvalues --- 0.02177 0.02197 0.02199 0.02201 0.02223 Eigenvalues --- 0.02237 0.02244 0.02254 0.02264 0.02400 Eigenvalues --- 0.02464 0.02475 0.02513 0.02839 0.04065 Eigenvalues --- 0.04925 0.05187 0.05261 0.05617 0.05641 Eigenvalues --- 0.05693 0.05808 0.06082 0.06691 0.06859 Eigenvalues --- 0.07869 0.08236 0.08538 0.09186 0.12686 Eigenvalues --- 0.14900 0.15337 0.15923 0.15979 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16020 Eigenvalues --- 0.16040 0.16108 0.16356 0.16413 0.17069 Eigenvalues --- 0.17475 0.19328 0.20463 0.21705 0.22105 Eigenvalues --- 0.22567 0.22771 0.23410 0.23949 0.24174 Eigenvalues --- 0.24399 0.24682 0.24938 0.24998 0.25083 Eigenvalues --- 0.25257 0.25704 0.25868 0.26403 0.27551 Eigenvalues --- 0.27997 0.28778 0.29960 0.31217 0.32088 Eigenvalues --- 0.32845 0.33500 0.34244 0.34452 0.34457 Eigenvalues --- 0.34588 0.34628 0.34856 0.35228 0.35343 Eigenvalues --- 0.35350 0.35418 0.35478 0.35491 0.35539 Eigenvalues --- 0.35567 0.35894 0.35951 0.36070 0.36248 Eigenvalues --- 0.36972 0.41174 0.41564 0.42305 0.42880 Eigenvalues --- 0.43117 0.44655 0.44858 0.45524 0.46181 Eigenvalues --- 0.46532 0.46703 0.47301 0.47454 0.47821 Eigenvalues --- 0.48976 0.49240 0.49507 0.49730 0.52071 Eigenvalues --- 0.52828 0.53752 0.55882 0.56518 0.61158 Eigenvalues --- 0.65058 0.66588 1.26727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.59433474D-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= 1.51058864D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53736 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61882 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 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0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 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-3.13172 D102 0.02247 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.835047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633142 2.627135 2 9 0 -3.562611 -1.017855 1.751512 3 9 0 -6.953661 -0.906172 -1.480682 4 8 0 -0.769904 0.275539 -1.203643 5 7 0 -2.138729 1.986180 0.763978 6 7 0 1.556310 -1.068448 0.257636 7 7 0 -1.855248 2.696676 -0.349389 8 7 0 -3.726366 3.486132 0.631523 9 7 0 8.613558 0.928140 -1.745813 10 6 0 -1.497811 -0.216170 -0.101797 11 6 0 -0.873096 -1.582570 0.305070 12 6 0 -1.381759 0.793728 1.068028 13 6 0 -2.971743 -0.418643 -0.466322 14 6 0 -0.802285 -2.536260 -0.888864 15 6 0 0.489294 -1.406013 0.914281 16 6 0 -3.934332 -0.803290 0.467798 17 6 0 -3.417793 -0.208314 -1.772193 18 6 0 2.655886 -0.964246 1.077972 19 6 0 -5.274497 -0.973775 0.158931 20 6 0 -4.752362 -0.368223 -2.134173 21 6 0 -3.260852 2.458885 1.325291 22 6 0 2.411824 -1.233751 2.402340 23 6 0 -5.660376 -0.748561 -1.155934 24 6 0 3.943017 -0.572129 0.491627 25 6 0 -2.836135 3.584623 -0.383391 26 6 0 5.139553 -0.645161 1.221754 27 6 0 3.982835 -0.109109 -0.832821 28 6 0 6.342447 -0.258850 0.652496 29 6 0 5.180349 0.278363 -1.413921 30 6 0 6.367804 0.206456 -0.671240 31 6 0 7.605523 0.604034 -1.263499 32 1 0 -1.531111 -2.008902 1.069150 33 1 0 -0.331237 1.063728 1.198421 34 1 0 -1.765272 0.383521 2.000829 35 1 0 -0.133751 -2.135266 -1.652103 36 1 0 -1.794014 -2.674822 -1.327438 37 1 0 -0.424529 -3.511304 -0.570384 38 1 0 -0.985363 1.225205 -1.278119 39 1 0 -2.686368 0.082929 -2.517847 40 1 0 -5.988727 -1.269191 0.918766 41 1 0 -5.088827 -0.202997 -3.151947 42 1 0 -3.686924 2.036014 2.224014 43 1 0 3.095117 -1.209405 3.239903 44 1 0 -2.900648 4.328049 -1.165811 45 1 0 5.137216 -1.017735 2.241081 46 1 0 3.057358 -0.055720 -1.396072 47 1 0 7.264105 -0.319677 1.222204 48 1 0 5.203982 0.638317 -2.437558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770985 4.686018 0.000000 4 O 4.545754 4.266734 6.301748 0.000000 5 N 4.998361 3.467980 6.048782 2.944742 0.000000 6 N 2.562173 5.332690 8.687213 3.058253 4.820834 7 N 5.869897 4.596369 6.344616 2.787405 1.350834 8 N 7.094548 4.644038 5.845440 4.734597 2.188149 9 N 9.345253 12.817070 15.677159 9.421741 11.091897 10 C 3.815821 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105574 6.373357 2.395712 3.814236 12 C 3.593764 2.916351 6.358590 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826787 14 C 3.952730 4.110540 6.391154 2.829549 4.997042 15 C 1.749196 4.155666 7.834747 2.983086 4.293724 16 C 5.234937 1.353564 3.594927 3.737805 3.330624 17 C 6.233200 3.618401 3.615846 2.751123 3.589425 18 C 2.536747 6.255097 9.944520 4.298706 5.638434 19 C 6.554621 2.338549 2.347869 4.869163 4.354360 20 C 7.394288 4.115347 2.358422 4.140083 4.557804 21 C 5.883944 3.515742 5.730090 4.167412 1.340777 22 C 1.712540 6.013657 10.143839 5.040284 5.810311 23 C 7.505850 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623676 11.078771 5.079774 6.603541 25 C 7.016631 5.125269 6.190744 3.986497 2.087547 26 C 4.702805 8.726237 12.394237 6.453830 7.752864 27 C 4.966827 8.027351 10.984625 4.782677 6.664349 28 C 6.077176 9.994704 13.481689 7.369964 8.773992 29 C 6.285539 9.388264 12.191873 5.953968 7.824882 30 C 6.759531 10.294747 13.392332 7.157870 8.808426 31 C 8.184085 11.681098 14.638912 8.382081 10.048455 32 H 2.797448 2.361099 6.092758 3.311146 4.052531 33 H 3.241750 3.883385 7.410438 2.565849 2.075255 34 H 3.293177 2.292693 6.379938 3.357240 2.058589 35 H 4.400674 4.958860 6.931899 2.533336 5.181091 36 H 4.822413 3.918343 5.456516 3.125501 5.120331 37 H 3.893440 4.632067 7.088364 3.854930 5.911119 38 H 5.145246 4.566420 6.340692 0.976644 2.465663 39 H 6.426917 4.495215 4.501535 2.331752 3.833099 40 H 6.972797 2.577338 2.611557 5.841825 5.044193 41 H 8.346996 5.199734 2.600997 4.762140 5.369362 42 H 5.780648 3.092705 5.749157 4.832919 2.128637 43 H 2.449417 6.824760 11.106475 6.073594 6.613253 44 H 7.958353 6.125982 6.627452 4.578683 3.128731 45 H 4.435367 8.713592 12.651216 6.959364 8.009040 46 H 4.893289 7.393036 10.047433 3.846387 5.986192 47 H 6.780830 10.862109 14.484282 8.413342 9.692277 48 H 7.109436 9.856184 12.292653 6.110767 8.122928 6 7 8 9 10 6 N 0.000000 7 N 5.116968 0.000000 8 N 6.985031 2.255330 0.000000 9 N 7.602955 10.708577 12.824539 0.000000 10 C 3.191116 2.945121 4.383065 10.307862 0.000000 11 C 2.483664 4.439018 5.825758 10.025288 1.556553 12 C 3.571650 2.419602 3.596771 10.384707 1.549791 13 C 4.631374 3.311412 4.125771 11.733292 1.531780 14 C 3.005313 5.365014 6.865205 10.069485 2.546772 15 C 1.297557 4.891400 6.464119 8.861604 2.529175 16 C 5.501057 4.152125 4.297580 12.858751 2.570172 17 C 5.440747 3.592337 4.418371 12.084934 2.544919 18 C 1.375819 5.982478 7.793480 6.859209 4.382313 19 C 6.832175 5.042010 4.744557 14.146498 3.860738 20 C 6.783097 4.579556 4.853638 13.434255 3.840023 21 C 6.065230 2.199277 1.324105 12.360278 3.507252 22 C 2.314948 6.420917 7.942951 7.768040 4.753043 23 C 7.360779 5.196073 4.986784 14.384175 4.326846 24 C 2.448970 6.709118 8.678047 5.391744 5.484657 25 C 6.430829 1.323535 1.353612 11.832522 4.039361 26 C 3.734746 7.909716 9.799005 4.832229 6.781624 27 C 2.827977 6.495333 8.631446 4.832498 5.530220 28 C 4.870161 8.771608 10.742734 3.509811 7.876574 29 C 4.212085 7.515390 9.685205 3.509885 6.823785 30 C 5.063464 8.597870 10.693257 2.592093 7.897517 31 C 6.457866 9.732469 11.845224 1.163531 9.213739 32 H 3.327938 4.925422 5.933470 10.929983 2.141521 33 H 2.999013 2.717507 4.209076 9.417869 2.165548 34 H 4.022417 3.298834 3.917536 11.047807 2.202771 35 H 2.764328 5.292285 7.051380 9.268692 2.819049 36 H 4.039501 5.460157 6.747508 11.021521 2.763132 37 H 3.252213 6.374544 7.830123 10.137915 3.497058 38 H 3.752264 1.945370 4.033810 9.614899 1.929740 39 H 5.198971 3.496376 4.752044 11.357762 2.709138 40 H 7.576607 5.867023 5.273887 15.005165 4.724270 41 H 7.518784 5.168991 5.457162 13.820711 4.711580 42 H 6.402798 3.227060 2.154165 12.972616 3.908190 43 H 3.358826 7.255798 8.682416 7.738194 5.766148 44 H 7.142328 2.102566 2.149662 12.019681 4.873398 45 H 4.093838 8.330783 10.071673 5.636196 7.082031 46 H 2.452246 5.727558 7.916740 5.653465 4.738191 47 H 5.836949 9.732980 11.645753 3.491017 8.861990 48 H 4.845888 7.643953 9.863084 3.491092 7.148423 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520732 2.520342 0.000000 14 C 1.529712 3.905641 3.060946 0.000000 15 C 1.502804 2.891944 3.854834 2.489371 0.000000 16 C 3.163056 3.070240 1.395389 3.827981 4.486769 17 C 3.560770 3.635433 1.395885 3.611160 4.890496 18 C 3.665163 4.403765 5.861121 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851794 5.829123 20 C 4.740596 4.792201 2.440261 4.674857 6.151833 21 C 4.803705 2.523871 3.402004 5.991536 5.400922 22 C 3.912917 4.503591 6.154382 4.781114 2.437235 23 C 5.074264 5.062729 2.795203 5.183459 6.522000 24 C 4.924504 5.527300 6.982487 5.318031 3.578016 25 C 5.570223 3.465678 4.006421 6.469719 6.135869 26 C 6.153942 6.679936 8.288187 6.583039 4.722112 27 C 5.200573 5.762570 6.971104 5.365778 4.115720 28 C 7.344182 7.806660 9.382506 7.655690 5.970252 29 C 6.562179 7.034694 8.236526 6.632472 5.501239 30 C 7.522263 7.964024 9.362686 7.679846 6.298477 31 C 8.895428 9.286724 10.656450 8.982930 7.708679 32 H 1.094787 2.806607 2.638564 2.154788 2.114118 33 H 2.845097 1.092474 3.455585 4.187906 2.617943 34 H 2.745375 1.088793 2.861097 4.219335 3.076700 35 H 2.163940 4.187558 3.522367 1.090994 2.739767 36 H 2.169375 4.235451 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007952 1.093088 2.733415 38 H 3.225320 2.418203 2.703138 3.785981 3.728879 39 H 3.745759 3.881461 2.131143 3.614347 4.907269 40 H 5.161831 5.049957 3.426965 5.636681 6.479467 41 H 5.623751 5.704735 3.426533 5.379600 7.006918 42 H 4.969318 2.862405 3.711433 6.238336 5.568101 43 H 4.949668 5.363954 7.153195 5.830695 3.498211 44 H 6.419492 4.448425 4.798481 7.183214 6.978392 45 H 6.339640 6.866913 8.569957 6.883324 4.849158 46 H 4.546826 5.147728 6.111154 4.615970 3.708904 47 H 8.285534 8.718624 10.374657 8.627659 6.868260 48 H 7.027462 7.462256 8.476167 6.967900 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620362 6.751626 0.000000 19 C 1.385823 2.786129 7.983464 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439572 4.090597 6.840087 4.147085 4.710099 22 C 6.648417 7.243112 1.373371 8.011242 8.523770 23 C 2.370386 2.387639 8.613773 1.388702 1.387840 24 C 7.880776 7.709654 1.467740 9.232257 9.085484 25 C 4.602645 4.080867 7.279429 5.197953 4.728865 26 C 9.106528 9.076493 2.508205 10.473300 10.449351 27 C 8.053263 7.460667 2.478545 9.350370 8.835402 28 C 10.292848 10.057035 3.777479 11.649382 11.439942 29 C 9.369538 8.619353 3.758526 10.646384 9.979759 30 C 10.413981 9.856066 4.267156 11.731381 11.230696 31 C 11.753562 11.064908 5.695691 13.054030 12.426612 32 H 2.755104 3.856801 4.315359 3.989101 4.830069 33 H 4.123331 4.468720 3.612491 5.446813 5.718655 34 H 2.909214 4.161345 4.713255 4.189212 5.156169 35 H 4.551105 3.809527 4.075129 5.572807 4.968541 36 H 3.362509 2.986323 5.339820 4.149291 3.837062 37 H 4.553007 4.616677 4.323603 5.522059 5.572659 38 H 3.982391 2.866322 4.858349 5.029641 4.178771 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404480 1.084606 42 H 3.347709 4.591199 7.109586 3.980426 5.090119 43 H 7.567209 8.278966 2.219678 8.921790 9.548362 44 H 5.483413 4.605836 7.994875 5.958140 5.140189 45 H 9.245729 9.484182 2.740927 10.617959 10.833673 46 H 7.274380 6.487860 2.665988 8.525295 7.850744 47 H 11.234234 11.094222 4.655314 12.600592 12.476502 48 H 9.696809 8.688757 4.628169 10.915086 10.011690 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711889 8.834995 0.000000 24 C 7.859884 2.536359 9.745294 0.000000 25 C 2.089800 7.649712 5.229689 8.000071 0.000000 26 C 8.956151 3.029972 11.059049 1.403609 9.169469 27 C 7.982672 3.768178 9.669790 1.403615 7.768140 28 C 10.003104 4.411596 12.148169 2.425137 10.004584 29 C 9.138481 4.951269 10.892312 2.425992 8.732546 30 C 10.088141 5.212568 12.075766 2.799651 9.808535 31 C 11.323446 6.617427 13.335111 4.228213 10.894344 32 H 4.797784 4.233791 4.856984 5.688929 5.924566 33 H 3.247338 3.775210 6.101402 4.630856 3.889930 34 H 2.645799 4.497211 5.139903 5.981264 4.132592 35 H 6.304749 4.871467 5.719504 4.864053 6.452104 36 H 5.961840 5.803189 4.323038 6.375252 6.415442 37 H 6.876152 4.697791 5.948925 5.370482 7.496865 38 H 3.671179 5.579706 5.076064 5.536365 3.129337 39 H 4.554658 7.206487 3.375042 7.309910 4.103681 40 H 4.637361 8.530621 2.164082 9.965334 5.932450 41 H 5.520214 9.390012 2.146713 9.746081 5.204382 42 H 1.080769 6.922275 4.803376 8.247398 3.149698 43 H 7.584223 1.081200 9.807875 2.945857 8.443383 44 H 3.135141 8.478660 5.778249 8.578729 1.081214 45 H 9.135268 2.738691 11.322551 2.164547 9.573081 46 H 7.324536 4.028946 8.748519 2.148134 7.000777 47 H 10.886035 5.076700 13.148449 3.409854 10.946979 48 H 9.440705 5.892826 11.027251 3.411061 8.805895 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134354 8.076459 7.512716 8.386276 33 H 5.731526 4.910469 6.825343 6.149691 7.007689 34 H 7.024369 6.427518 8.244134 7.740363 8.562607 35 H 6.187665 4.660774 7.125535 5.841403 6.979682 36 H 7.661087 6.340309 8.715449 7.574332 8.680301 37 H 6.510418 5.573928 7.606962 6.818195 7.743882 38 H 6.874753 5.163495 7.721819 6.239468 7.448169 39 H 8.704010 6.881459 9.575354 7.946200 9.241388 40 H 11.149880 10.190481 12.375360 11.514539 12.545498 41 H 11.133038 9.363879 12.047860 10.426333 11.729278 42 H 9.279005 8.530592 10.407898 9.744354 10.622021 43 H 2.927630 4.311122 4.259505 5.312223 5.292654 44 H 9.750801 8.196438 10.477628 9.042346 10.155606 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322532 3.301130 0.000000 34 H 9.925536 2.578089 1.778482 0.000000 35 H 8.218950 3.061666 4.289295 4.727585 0.000000 36 H 9.955214 2.501240 4.743040 4.520138 1.775669 37 H 9.049760 2.483909 4.905944 4.855758 1.774303 38 H 8.613327 4.033231 2.566555 3.473930 3.486814 39 H 10.381136 4.310096 4.507689 4.621386 3.490811 40 H 13.895139 4.521076 6.126002 4.662605 6.452922 41 H 12.859396 5.808295 6.570004 6.159637 5.525937 42 H 11.905154 4.726794 3.641129 2.544267 6.711848 43 H 6.626685 5.172363 4.590717 5.262708 5.934183 44 H 11.147083 6.857669 4.779881 5.184206 7.047456 45 H 4.583095 6.842690 5.943367 7.047381 6.647469 46 H 4.597680 5.562938 4.412157 5.915203 3.817490 47 H 2.673674 8.957272 7.720337 9.090126 8.141638 48 H 2.673386 8.041532 6.636261 8.266480 6.066390 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983285 4.821819 0.000000 39 H 3.133459 4.671942 2.394815 0.000000 40 H 4.961537 6.181014 6.006826 4.954202 0.000000 41 H 4.504947 6.274156 4.731745 2.501129 4.303173 42 H 6.195797 7.016026 4.496752 5.225027 4.233952 43 H 6.849208 5.674939 6.556689 8.261198 9.375898 44 H 7.091612 8.242642 3.648091 4.460376 6.723897 45 H 7.970082 6.712319 7.409556 9.223195 11.207067 46 H 5.513638 4.974571 4.242437 5.853887 9.416084 47 H 9.700356 8.515571 8.757397 10.637763 13.290267 48 H 7.821841 7.237806 6.324296 7.910280 11.839773 41 42 43 44 45 41 H 0.000000 42 H 5.989947 0.000000 43 H 10.432907 7.586887 0.000000 44 H 5.409551 4.166842 9.274854 0.000000 45 H 11.589672 9.337619 2.281349 10.236776 0.000000 46 H 8.334573 7.935094 4.777518 7.400560 4.298856 47 H 13.105028 11.246241 4.716268 11.429181 2.459482 48 H 10.351815 10.135680 6.332057 8.995359 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1941729354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1399132378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3165. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3189 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1538 434. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001373 -0.000002096 -0.000001292 2 9 0.000000794 -0.000001193 0.000000974 3 9 -0.000000902 0.000000873 0.000002588 4 8 -0.000000530 0.000000798 0.000000447 5 7 -0.000000086 -0.000000376 0.000002211 6 7 0.000000107 -0.000000406 -0.000001273 7 7 0.000000319 0.000000619 0.000002901 8 7 0.000000599 -0.000000119 0.000004470 9 7 -0.000000913 0.000001175 -0.000003339 10 6 -0.000000298 0.000000002 0.000000770 11 6 0.000000199 -0.000000196 -0.000000741 12 6 0.000000603 -0.000000819 0.000001076 13 6 -0.000000233 0.000000267 0.000001077 14 6 -0.000000432 0.000000591 -0.000001168 15 6 0.000000526 -0.000000227 -0.000001284 16 6 0.000000446 -0.000000346 0.000001390 17 6 -0.000000734 0.000001143 0.000001540 18 6 0.000000668 -0.000000796 -0.000001762 19 6 -0.000000130 -0.000000174 0.000001706 20 6 -0.000001023 0.000001333 0.000001944 21 6 0.000000598 -0.000001188 0.000003070 22 6 0.000001024 -0.000001308 -0.000001950 23 6 -0.000000188 0.000000674 0.000002381 24 6 0.000000169 -0.000000354 -0.000002208 25 6 -0.000000556 -0.000000471 0.000003251 26 6 0.000000591 -0.000000731 -0.000002836 27 6 -0.000000414 0.000000536 -0.000001810 28 6 0.000000200 -0.000000398 -0.000003069 29 6 -0.000000646 0.000000949 -0.000002191 30 6 -0.000000316 0.000000478 -0.000002806 31 6 -0.000000389 0.000000964 -0.000003207 32 1 0.000000531 -0.000000755 -0.000000541 33 1 0.000000529 -0.000000767 0.000000881 34 1 0.000000882 -0.000001347 0.000001102 35 1 -0.000000739 0.000001078 -0.000001306 36 1 -0.000000576 0.000000812 -0.000000885 37 1 -0.000000191 0.000000338 -0.000002119 38 1 -0.000000559 0.000000843 0.000001280 39 1 -0.000001173 0.000001614 0.000001341 40 1 0.000000504 -0.000000682 0.000002030 41 1 -0.000001459 0.000002007 0.000002271 42 1 0.000000971 -0.000001464 0.000003084 43 1 0.000001524 -0.000002044 -0.000002227 44 1 -0.000000585 0.000000751 0.000004246 45 1 0.000001078 -0.000001416 -0.000003011 46 1 -0.000000621 0.000000929 -0.000001475 47 1 0.000000602 -0.000000734 -0.000003529 48 1 -0.000001144 0.000001632 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004470 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000070 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 18 19 22 DE= 7.28D-12 DEPred=-1.84D-11 R=-3.96D-01 Trust test=-3.96D-01 RLast= 5.98D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00130 0.00263 0.00331 0.00376 0.00638 Eigenvalues --- 0.00749 0.01021 0.01245 0.01425 0.01524 Eigenvalues --- 0.01812 0.01869 0.01915 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02164 0.02167 0.02168 Eigenvalues --- 0.02178 0.02197 0.02200 0.02201 0.02223 Eigenvalues --- 0.02236 0.02245 0.02254 0.02265 0.02431 Eigenvalues --- 0.02474 0.02512 0.02672 0.02871 0.04075 Eigenvalues --- 0.04924 0.05227 0.05279 0.05610 0.05641 Eigenvalues --- 0.05689 0.05843 0.06155 0.06697 0.06790 Eigenvalues --- 0.07874 0.08231 0.08590 0.09176 0.12721 Eigenvalues --- 0.14708 0.15397 0.15854 0.15949 0.15997 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16012 Eigenvalues --- 0.16029 0.16090 0.16249 0.16366 0.17085 Eigenvalues --- 0.17446 0.19340 0.20477 0.21776 0.22123 Eigenvalues --- 0.22579 0.22773 0.23309 0.23909 0.24053 Eigenvalues --- 0.24466 0.24653 0.24934 0.24995 0.25057 Eigenvalues --- 0.25281 0.25641 0.25883 0.26429 0.27555 Eigenvalues --- 0.28170 0.28711 0.29943 0.31336 0.32142 Eigenvalues --- 0.32889 0.33536 0.34262 0.34452 0.34459 Eigenvalues --- 0.34568 0.34610 0.34865 0.35226 0.35344 Eigenvalues --- 0.35350 0.35399 0.35427 0.35506 0.35539 Eigenvalues --- 0.35575 0.35896 0.35960 0.36097 0.36272 Eigenvalues --- 0.37032 0.41004 0.41577 0.42312 0.42746 Eigenvalues --- 0.43029 0.44539 0.44841 0.45447 0.46298 Eigenvalues --- 0.46527 0.46590 0.47134 0.47429 0.47718 Eigenvalues --- 0.49007 0.49480 0.49568 0.50180 0.52089 Eigenvalues --- 0.52832 0.53777 0.55761 0.56344 0.61186 Eigenvalues --- 0.65256 0.66291 1.26308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.10606523D-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= 1.30323354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 -0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00001 0.00001 0.00514 D2 -3.12647 0.00000 0.00000 0.00001 0.00001 -3.12646 D3 -0.00433 -0.00000 0.00000 -0.00001 -0.00001 -0.00434 D4 3.12621 -0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85308 D6 -0.76851 0.00000 0.00000 -0.00001 -0.00001 -0.76851 D7 1.34132 -0.00000 0.00000 -0.00001 -0.00001 1.34132 D8 3.00614 -0.00000 0.00000 -0.00001 -0.00001 3.00612 D9 0.01314 -0.00000 0.00000 -0.00001 -0.00001 0.01314 D10 -1.01167 -0.00000 0.00000 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-0.00001 -0.00969 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93647 -0.00000 0.00000 -0.00001 -0.00001 -0.93648 D31 1.22131 0.00000 0.00000 -0.00001 -0.00001 1.22130 D32 -3.01178 -0.00000 0.00000 -0.00001 -0.00001 -3.01178 D33 -3.00713 -0.00000 0.00000 -0.00001 -0.00001 -3.00713 D34 -0.84934 0.00000 0.00000 -0.00001 -0.00001 -0.84935 D35 1.20076 -0.00000 0.00000 -0.00001 -0.00001 1.20075 D36 1.16898 -0.00000 0.00000 -0.00001 -0.00001 1.16897 D37 -2.95643 0.00000 0.00000 -0.00001 -0.00001 -2.95644 D38 -0.90632 -0.00000 0.00000 -0.00001 -0.00001 -0.90633 D39 1.23636 -0.00000 0.00000 0.00000 0.00000 1.23637 D40 -0.84473 -0.00000 0.00000 0.00001 0.00001 -0.84473 D41 -2.95500 -0.00000 0.00000 0.00000 0.00000 -2.95499 D42 -2.98962 -0.00000 0.00000 0.00000 0.00000 -2.98962 D43 1.21247 -0.00000 0.00000 0.00000 0.00000 1.21247 D44 -0.89780 -0.00000 0.00000 0.00000 0.00000 -0.89779 D45 -0.88602 0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.96712 0.00000 0.00000 0.00000 0.00000 -2.96711 D47 1.20580 -0.00000 0.00000 0.00000 0.00000 1.20581 D48 -3.05703 -0.00000 0.00000 0.00000 0.00000 -3.05703 D49 0.07324 -0.00000 0.00000 0.00000 0.00000 0.07324 D50 1.15574 -0.00000 0.00000 0.00000 0.00000 1.15574 D51 -1.99718 -0.00000 0.00000 0.00000 0.00000 -1.99718 D52 -0.95578 0.00000 0.00000 -0.00000 -0.00000 -0.95578 D53 2.17449 -0.00000 0.00000 0.00000 0.00000 2.17449 D54 1.11579 -0.00000 0.00000 -0.00000 -0.00000 1.11578 D55 -0.98277 0.00000 0.00000 -0.00000 -0.00000 -0.98277 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05354 -0.00000 0.00000 -0.00000 -0.00000 -1.05354 D58 3.13109 -0.00000 0.00000 -0.00000 -0.00000 3.13109 D59 1.03880 -0.00000 0.00000 -0.00000 -0.00000 1.03880 D60 -3.12176 -0.00000 0.00000 -0.00000 -0.00000 -3.12176 D61 1.06288 -0.00000 0.00000 -0.00000 -0.00000 1.06287 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87921 -0.00000 0.00000 -0.00002 -0.00002 1.87919 D64 -1.25124 -0.00000 0.00000 -0.00003 -0.00003 -1.25127 D65 -2.23763 -0.00000 0.00000 -0.00002 -0.00002 -2.23765 D66 0.91511 -0.00000 0.00000 -0.00003 -0.00003 0.91508 D67 -0.15524 -0.00000 0.00000 -0.00002 -0.00002 -0.15526 D68 2.99750 -0.00000 0.00000 -0.00003 -0.00003 2.99747 D69 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D70 3.12623 0.00000 0.00000 0.00000 0.00000 3.12623 D71 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D73 -3.12844 0.00000 0.00000 -0.00000 -0.00000 -3.12845 D74 0.01972 -0.00000 0.00000 -0.00000 -0.00000 0.01972 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D77 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D79 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D80 -3.13630 -0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D85 0.00295 0.00000 0.00000 0.00001 0.00001 0.00296 D86 -3.12641 0.00000 0.00000 -0.00001 -0.00001 -3.12642 D87 3.13050 0.00000 0.00000 0.00001 0.00001 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96767 -0.00000 0.00000 -0.00006 -0.00006 -2.96773 D90 0.17596 -0.00000 0.00000 -0.00006 -0.00006 0.17590 D91 0.18850 -0.00000 0.00000 -0.00007 -0.00007 0.18843 D92 -2.95105 -0.00000 0.00000 -0.00007 -0.00007 -2.95112 D93 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.905598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633112 2.627133 2 9 0 -3.562617 -1.017879 1.751497 3 9 0 -6.953647 -0.906179 -1.480717 4 8 0 -0.769902 0.275580 -1.203619 5 7 0 -2.138756 1.986177 0.764018 6 7 0 1.556319 -1.068445 0.257631 7 7 0 -1.855274 2.696694 -0.349335 8 7 0 -3.726417 3.486104 0.631568 9 7 0 8.613583 0.928058 -1.745843 10 6 0 -1.497812 -0.216153 -0.101787 11 6 0 -0.873090 -1.582555 0.305063 12 6 0 -1.381776 0.793729 1.068054 13 6 0 -2.971740 -0.418631 -0.466324 14 6 0 -0.802273 -2.536228 -0.888884 15 6 0 0.489300 -1.405997 0.914276 16 6 0 -3.934332 -0.803300 0.467783 17 6 0 -3.417783 -0.208287 -1.772195 18 6 0 2.655893 -0.964232 1.077970 19 6 0 -5.274493 -0.973792 0.158905 20 6 0 -4.752349 -0.368201 -2.134186 21 6 0 -3.260894 2.458855 1.325325 22 6 0 2.411823 -1.233715 2.402341 23 6 0 -5.660366 -0.748562 -1.155958 24 6 0 3.943026 -0.572130 0.491622 25 6 0 -2.836180 3.584619 -0.383341 26 6 0 5.139551 -0.645082 1.221777 27 6 0 3.982861 -0.109208 -0.832860 28 6 0 6.342448 -0.258790 0.652512 29 6 0 5.180378 0.278243 -1.413967 30 6 0 6.367821 0.206415 -0.671259 31 6 0 7.605545 0.603971 -1.263525 32 1 0 -1.531102 -2.008900 1.069137 33 1 0 -0.331257 1.063737 1.198454 34 1 0 -1.765287 0.383505 2.000849 35 1 0 -0.133743 -2.135220 -1.652119 36 1 0 -1.794002 -2.674792 -1.327458 37 1 0 -0.424510 -3.511274 -0.570416 38 1 0 -0.985370 1.225244 -1.278084 39 1 0 -2.686357 0.082975 -2.517841 40 1 0 -5.988726 -1.269225 0.918732 41 1 0 -5.088809 -0.202963 -3.151959 42 1 0 -3.686967 2.035963 2.224039 43 1 0 3.095111 -1.209362 3.239907 44 1 0 -2.900697 4.328055 -1.165750 45 1 0 5.137202 -1.017574 2.241133 46 1 0 3.057393 -0.055880 -1.396132 47 1 0 7.264096 -0.319555 1.222244 48 1 0 5.204024 0.638120 -2.437631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770986 4.686018 0.000000 4 O 4.545736 4.266732 6.301749 0.000000 5 N 4.998338 3.467975 6.048779 2.944741 0.000000 6 N 2.562173 5.332701 8.687215 3.058260 4.820864 7 N 5.869871 4.596365 6.344614 2.787405 1.350834 8 N 7.094525 4.644022 5.845418 4.734592 2.188148 9 N 9.345256 12.817094 15.677161 9.421758 11.091971 10 C 3.815809 2.888052 5.669543 1.409145 2.451669 11 C 2.840293 3.105573 6.373356 2.395711 3.814236 12 C 3.593742 2.916348 6.358590 2.409017 1.444780 13 C 4.998339 2.372122 4.137907 2.423556 2.826784 14 C 3.952741 4.110534 6.391144 2.829553 4.997041 15 C 1.749197 4.155671 7.834747 2.983080 4.293728 16 C 5.234936 1.353564 3.594927 3.737805 3.330620 17 C 6.233194 3.618400 3.615846 2.751124 3.589423 18 C 2.536747 6.255108 9.944521 4.298703 5.638452 19 C 6.554622 2.338549 2.347869 4.869163 4.354357 20 C 7.394284 4.115346 2.358422 4.140084 4.557801 21 C 5.883924 3.515727 5.730074 4.167408 1.340777 22 C 1.712540 6.013661 10.143838 5.040266 5.810299 23 C 7.505850 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623691 11.078772 5.079778 6.603576 25 C 7.016606 5.125255 6.190722 3.986490 2.087546 26 C 4.702805 8.726242 12.394235 6.453819 7.752859 27 C 4.966830 8.027380 10.984630 4.782706 6.664448 28 C 6.077177 9.994713 13.481688 7.369958 8.774003 29 C 6.285543 9.388294 12.191878 5.953997 7.824985 30 C 6.759533 10.294768 13.392334 7.157882 8.808487 31 C 8.184088 11.681121 14.638913 8.382096 10.048523 32 H 2.797452 2.361099 6.092761 3.311146 4.052527 33 H 3.241725 3.883384 7.410437 2.565844 2.075255 34 H 3.293158 2.292695 6.379942 3.357239 2.058589 35 H 4.400684 4.958854 6.931883 2.533339 5.181092 36 H 4.822422 3.918332 5.456503 3.125510 5.120328 37 H 3.893460 4.632064 7.088356 3.854932 5.911118 38 H 5.145226 4.566417 6.340690 0.976644 2.465664 39 H 6.426908 4.495215 4.501535 2.331754 3.833098 40 H 6.972802 2.577339 2.611557 5.841825 5.044189 41 H 8.346991 5.199734 2.600997 4.762142 5.369360 42 H 5.780629 3.092687 5.749140 4.832914 2.128637 43 H 2.449415 6.824762 11.106473 6.073574 6.613234 44 H 7.958328 6.125968 6.627429 4.578676 3.128730 45 H 4.435366 8.713587 12.651214 6.959342 8.008993 46 H 4.893292 7.393074 10.047442 3.846442 5.986336 47 H 6.780830 10.862112 14.484279 8.413329 9.692265 48 H 7.109439 9.856222 12.292660 6.110810 8.123068 6 7 8 9 10 6 N 0.000000 7 N 5.116996 0.000000 8 N 6.985059 2.255331 0.000000 9 N 7.602954 10.708654 12.824636 0.000000 10 C 3.191129 2.945120 4.383058 10.307883 0.000000 11 C 2.483664 4.439019 5.825752 10.025286 1.556553 12 C 3.571677 2.419601 3.596769 10.384761 1.549791 13 C 4.631381 3.311410 4.125756 11.733306 1.531780 14 C 3.005302 5.365016 6.865193 10.069459 2.546772 15 C 1.297557 4.891402 6.464120 8.861604 2.529175 16 C 5.501065 4.152123 4.297562 12.858768 2.570171 17 C 5.440750 3.592336 4.418354 12.084939 2.544919 18 C 1.375819 5.982491 7.793500 6.859210 4.382318 19 C 6.832181 5.042007 4.744536 14.146510 3.860738 20 C 6.783098 4.579555 4.853617 13.434256 3.840023 21 C 6.065259 2.199278 1.324104 12.360365 3.507245 22 C 2.314948 6.420899 7.942941 7.768045 4.753034 23 C 7.360782 5.196072 4.986763 14.384181 4.326846 24 C 2.448970 6.709151 8.678088 5.391745 5.484668 25 C 6.430856 1.323535 1.353612 11.832616 4.039352 26 C 3.734751 7.909704 9.799001 4.832229 6.781621 27 C 2.827970 6.495437 8.631558 4.832499 5.530252 28 C 4.870164 8.771614 10.742751 3.509811 7.876576 29 C 4.212079 7.515500 9.685328 3.509886 6.823816 30 C 5.063463 8.597931 10.693333 2.592093 7.897535 31 C 6.457865 9.732539 11.845312 1.163531 9.213758 32 H 3.327937 4.925420 5.933460 10.929980 2.141521 33 H 2.999049 2.717504 4.209078 9.417933 2.165548 34 H 4.022442 3.298834 3.917536 11.047859 2.202773 35 H 2.764320 5.292288 7.051370 9.268666 2.819049 36 H 4.039493 5.460160 6.747492 11.021497 2.763133 37 H 3.252193 6.374545 7.830112 10.137871 3.497058 38 H 3.752282 1.945372 4.033807 9.614938 1.929740 39 H 5.198972 3.496376 4.752030 11.357764 2.709139 40 H 7.576613 5.867021 5.273866 15.005180 4.724270 41 H 7.518782 5.168991 5.457143 13.820706 4.711580 42 H 6.402825 3.227060 2.154165 12.972700 3.908182 43 H 3.358826 7.255773 8.682401 7.738204 5.766136 44 H 7.142354 2.102566 2.149662 12.019781 4.873390 45 H 4.093849 8.330728 10.071622 5.636194 7.082017 46 H 2.452232 5.727717 7.916900 5.653466 4.738240 47 H 5.836954 9.732960 11.645742 3.491016 8.861985 48 H 4.845879 7.644108 9.863253 3.491093 7.148465 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520732 2.520341 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891948 3.854834 2.489371 0.000000 16 C 3.163055 3.070239 1.395389 3.827973 4.486771 17 C 3.560769 3.635433 1.395885 3.611155 4.890494 18 C 3.665164 4.403781 5.861124 4.277686 2.217223 19 C 4.445706 4.370804 2.449854 4.851785 5.829125 20 C 4.740595 4.792201 2.440261 4.674849 6.151831 21 C 4.803700 2.523870 3.401991 5.991527 5.400926 22 C 3.912917 4.503581 6.154377 4.781121 2.437235 23 C 5.074263 5.062729 2.795203 5.183449 6.522000 24 C 4.924504 5.527329 6.982494 5.318021 3.578016 25 C 5.570216 3.465676 4.006404 6.469708 6.135868 26 C 6.153947 6.679933 8.288185 6.583054 4.722116 27 C 5.200566 5.762647 6.971124 5.365732 4.115716 28 C 7.344185 7.806670 9.382507 7.655695 5.970255 29 C 6.562173 7.034772 8.236546 6.632426 5.501236 30 C 7.522261 7.964069 9.362697 7.679825 6.298477 31 C 8.895426 9.286775 10.656463 8.982906 7.708679 32 H 1.094787 2.806604 2.638567 2.154788 2.114119 33 H 2.845100 1.092474 3.455583 4.187910 2.617949 34 H 2.745377 1.088793 2.861101 4.219336 3.076706 35 H 2.163940 4.187561 3.522360 1.090994 2.739769 36 H 2.169375 4.235451 2.686798 1.093193 3.442191 37 H 2.165097 4.704678 4.007949 1.093088 2.733414 38 H 3.225321 2.418203 2.703136 3.785984 3.728877 39 H 3.745759 3.881462 2.131143 3.614346 4.907266 40 H 5.161830 5.049957 3.426965 5.636671 6.479471 41 H 5.623750 5.704735 3.426533 5.379593 7.006915 42 H 4.969310 2.862404 3.711420 6.238324 5.568104 43 H 4.949667 5.363938 7.153188 5.830703 3.498211 44 H 6.419485 4.448423 4.798465 7.183204 6.978391 45 H 6.339652 6.866877 8.569948 6.883364 4.849167 46 H 4.546812 5.147841 6.111185 4.615892 3.708895 47 H 8.285540 8.718616 10.374653 8.627677 6.868265 48 H 7.027452 7.462358 8.476195 6.967834 6.135333 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751624 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096619 2.428506 0.000000 21 C 3.439556 4.090585 6.840108 4.147069 4.710085 22 C 6.648417 7.243104 1.373371 8.011243 8.523764 23 C 2.370386 2.387640 8.613775 1.388702 1.387840 24 C 7.880786 7.709654 1.467740 9.232264 9.085483 25 C 4.602628 4.080847 7.279446 5.197934 4.728843 26 C 9.106530 9.076487 2.508205 10.473302 10.449346 27 C 8.053284 7.460678 2.478544 9.350386 8.835408 28 C 10.292852 10.057030 3.777479 11.649385 11.439937 29 C 9.369560 8.619363 3.758526 10.646401 9.979763 30 C 10.413995 9.856069 4.267157 11.731391 11.230696 31 C 11.753578 11.064911 5.695692 13.054042 12.426612 32 H 2.755106 3.856804 4.315360 3.989103 4.830073 33 H 4.123331 4.468718 3.612511 5.446813 5.718653 34 H 2.909218 4.161348 4.713271 4.189217 5.156173 35 H 4.551096 3.809516 4.075128 5.572794 4.968527 36 H 3.362497 2.986320 5.339818 4.149277 3.837055 37 H 4.553003 4.616674 4.323596 5.522052 5.572654 38 H 3.982389 2.866320 4.858353 5.029639 4.178768 39 H 3.355127 1.084346 6.524272 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414788 41 H 3.846525 2.167050 8.857326 3.404479 1.084606 42 H 3.347691 4.591187 7.109607 3.980407 5.090105 43 H 7.567207 8.278956 2.219679 8.921790 9.548354 44 H 5.483396 4.605817 7.994890 5.958120 5.140166 45 H 9.245724 9.484172 2.740929 10.617956 10.833667 46 H 7.274410 6.487878 2.665987 8.525317 7.850754 47 H 11.234233 11.094214 4.655315 12.600592 12.476495 48 H 9.696838 8.688772 4.628169 10.915107 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853813 0.000000 23 C 4.711873 8.834993 0.000000 24 C 7.859924 2.536360 9.745296 0.000000 25 C 2.089800 7.649699 5.229668 8.000110 0.000000 26 C 8.956150 3.029970 11.059048 1.403609 9.169463 27 C 7.982775 3.768182 9.669799 1.403615 7.768253 28 C 10.003122 4.411597 12.148168 2.425137 10.004598 29 C 9.138592 4.951274 10.892320 2.425993 8.732670 30 C 10.088211 5.212572 12.075770 2.799653 9.808609 31 C 11.323525 6.617431 13.335116 4.228214 10.894430 32 H 4.797775 4.233793 4.856987 5.688929 5.924557 33 H 3.247341 3.775197 6.101401 4.630893 3.889931 34 H 2.645799 4.497204 5.139908 5.981291 4.132591 35 H 6.304742 4.871475 5.719490 4.864044 6.452095 36 H 5.961825 5.803194 4.323026 6.375243 6.415429 37 H 6.876143 4.697802 5.948918 5.370462 7.496856 38 H 3.671177 5.579689 5.076063 5.536380 3.129331 39 H 4.554648 7.206476 3.375042 7.309908 4.103663 40 H 4.637344 8.530626 2.164081 9.965343 5.932431 41 H 5.520201 9.390004 2.146713 9.746077 5.204360 42 H 1.080769 6.922271 4.803359 8.247437 3.149698 43 H 7.584210 1.081200 9.807872 2.945861 8.443364 44 H 3.135141 8.478645 5.778227 8.578767 1.081214 45 H 9.135222 2.738685 11.322548 2.164548 9.573028 46 H 7.324683 4.028952 8.748533 2.148133 7.000942 47 H 10.886028 5.076698 13.148445 3.409854 10.946965 48 H 9.440855 5.892832 11.027263 3.411061 8.806068 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810353 6.134347 8.076462 7.512709 8.386274 33 H 5.731522 4.910565 6.825354 6.149786 7.007744 34 H 7.024366 6.427587 8.244144 7.740433 8.562650 35 H 6.187683 4.660724 7.125543 5.841353 6.979662 36 H 7.661101 6.340268 8.715455 7.574290 8.680282 37 H 6.510436 5.573854 7.606965 6.818122 7.743846 38 H 6.874742 5.163556 7.721818 6.239530 7.448200 39 H 8.704001 6.881466 9.575346 7.946206 9.241388 40 H 11.149884 10.190499 12.375366 11.514557 12.545511 41 H 11.133030 9.363878 12.047852 10.426331 11.729272 42 H 9.279006 8.530689 10.407918 9.744459 10.622089 43 H 2.927626 4.311133 4.259506 5.312235 5.292662 44 H 9.750793 8.196554 10.477641 9.042476 10.155682 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159931 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322592 3.301129 0.000000 34 H 9.925584 2.578086 1.778481 0.000000 35 H 8.218926 3.061667 4.289302 4.727588 0.000000 36 H 9.955192 2.501239 4.743043 4.520136 1.775669 37 H 9.049719 2.483910 4.905948 4.855758 1.774302 38 H 8.613362 4.033232 2.566553 3.473931 3.486817 39 H 10.381136 4.310100 4.507687 4.621390 3.490803 40 H 13.895153 4.521078 6.126003 4.662610 6.452910 41 H 12.859391 5.808299 6.570002 6.159641 5.525922 42 H 11.905231 4.726782 3.641132 2.544266 6.711838 43 H 6.626694 5.172364 4.590698 5.262695 5.934192 44 H 11.147174 6.857660 4.779881 5.184205 7.047448 45 H 4.583094 6.842703 5.943322 7.047348 6.647512 46 H 4.597681 5.562924 4.412298 5.915301 3.817399 47 H 2.673674 8.957278 7.720326 9.090119 8.141660 48 H 2.673386 8.041520 6.636384 8.266572 6.066317 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821821 0.000000 39 H 3.133463 4.671942 2.394814 0.000000 40 H 4.961522 6.181007 6.006825 4.954202 0.000000 41 H 4.504941 6.274151 4.731743 2.501128 4.303172 42 H 6.195778 7.016014 4.496750 5.225017 4.233933 43 H 6.849214 5.674953 6.556667 8.261185 9.375902 44 H 7.091600 8.242633 3.648086 4.460358 6.723877 45 H 7.970120 6.712377 7.409522 9.223184 11.207067 46 H 5.513570 4.974455 4.242541 5.853903 9.416107 47 H 9.700373 8.515595 8.757382 10.637752 13.290270 48 H 7.821779 7.237703 6.324386 7.910292 11.839796 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432897 7.586878 0.000000 44 H 5.409527 4.166842 9.274833 0.000000 45 H 11.589665 9.337577 2.281330 10.236720 0.000000 46 H 8.334577 7.935228 4.777531 7.400730 4.298856 47 H 13.105018 11.246237 4.716264 11.429165 2.459480 48 H 10.351815 10.135820 6.332072 8.995543 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865711 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1939565521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1396967972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000003 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000968 -0.000001169 -0.000001340 2 9 0.000000659 -0.000001210 0.000000935 3 9 -0.000001012 0.000000827 0.000002566 4 8 -0.000000433 0.000000541 0.000000130 5 7 0.000000334 -0.000000537 0.000002784 6 7 -0.000000016 0.000000108 -0.000001095 7 7 -0.000000799 -0.000000446 0.000002132 8 7 -0.000000117 -0.000000760 0.000003144 9 7 -0.000000997 0.000001179 -0.000003330 10 6 -0.000000159 -0.000000156 0.000001124 11 6 0.000000289 -0.000000226 -0.000000781 12 6 0.000000829 -0.000000665 0.000001130 13 6 -0.000000165 0.000000295 0.000000739 14 6 -0.000000488 0.000000446 -0.000001188 15 6 0.000000696 -0.000001031 -0.000001199 16 6 0.000000339 -0.000000467 0.000001758 17 6 -0.000000808 0.000001149 0.000001426 18 6 0.000000367 -0.000000484 -0.000001816 19 6 -0.000000187 -0.000000172 0.000001674 20 6 -0.000001195 0.000001270 0.000002021 21 6 0.000001293 -0.000001022 0.000003185 22 6 0.000001268 -0.000002108 -0.000001940 23 6 0.000000139 0.000000837 0.000002300 24 6 0.000000266 -0.000000288 -0.000002225 25 6 0.000000117 0.000001315 0.000004648 26 6 0.000000846 -0.000000707 -0.000002849 27 6 -0.000000401 0.000000677 -0.000002095 28 6 0.000000087 -0.000000489 -0.000003018 29 6 -0.000000596 0.000000903 -0.000002029 30 6 -0.000000303 0.000000543 -0.000002921 31 6 -0.000000463 0.000000924 -0.000003135 32 1 0.000000573 -0.000000719 -0.000000522 33 1 0.000000510 -0.000000735 0.000000943 34 1 0.000000833 -0.000001412 0.000001029 35 1 -0.000000703 0.000001125 -0.000001337 36 1 -0.000000572 0.000000808 -0.000000894 37 1 -0.000000209 0.000000389 -0.000002131 38 1 -0.000000574 0.000000956 0.000001375 39 1 -0.000001116 0.000001598 0.000001401 40 1 0.000000531 -0.000000688 0.000002075 41 1 -0.000001466 0.000002007 0.000002260 42 1 0.000000913 -0.000001385 0.000003091 43 1 0.000001659 -0.000002108 -0.000002257 44 1 -0.000000630 0.000000687 0.000004211 45 1 0.000001048 -0.000001491 -0.000002966 46 1 -0.000000568 0.000000974 -0.000001459 47 1 0.000000602 -0.000000761 -0.000003507 48 1 -0.000001192 0.000001676 -0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004648 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000126 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 18 19 23 DE= 3.18D-11 DEPred=-2.91D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.55D-04 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00133 0.00282 0.00318 0.00375 0.00634 Eigenvalues --- 0.00747 0.01022 0.01233 0.01426 0.01525 Eigenvalues --- 0.01812 0.01873 0.01913 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02163 0.02167 0.02167 Eigenvalues --- 0.02179 0.02197 0.02201 0.02201 0.02223 Eigenvalues --- 0.02238 0.02245 0.02255 0.02266 0.02430 Eigenvalues --- 0.02476 0.02512 0.02761 0.03191 0.04066 Eigenvalues --- 0.04926 0.05179 0.05280 0.05616 0.05633 Eigenvalues --- 0.05686 0.05838 0.06152 0.06696 0.06755 Eigenvalues --- 0.07859 0.08252 0.08539 0.09163 0.12713 Eigenvalues --- 0.14357 0.15359 0.15692 0.15946 0.15996 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16010 Eigenvalues --- 0.16035 0.16089 0.16212 0.16355 0.17091 Eigenvalues --- 0.17434 0.19357 0.20472 0.21668 0.22130 Eigenvalues --- 0.22546 0.22784 0.23188 0.23890 0.24036 Eigenvalues --- 0.24399 0.24639 0.24946 0.24994 0.25043 Eigenvalues --- 0.25280 0.25651 0.25868 0.26431 0.27543 Eigenvalues --- 0.28235 0.28672 0.29953 0.31319 0.32147 Eigenvalues --- 0.32878 0.33580 0.34266 0.34447 0.34452 Eigenvalues --- 0.34502 0.34616 0.34881 0.35110 0.35344 Eigenvalues --- 0.35350 0.35384 0.35426 0.35506 0.35537 Eigenvalues --- 0.35579 0.35894 0.35955 0.36060 0.36278 Eigenvalues --- 0.37024 0.40794 0.41568 0.42315 0.42490 Eigenvalues --- 0.42956 0.44386 0.44836 0.45414 0.46278 Eigenvalues --- 0.46459 0.46536 0.47129 0.47430 0.47661 Eigenvalues --- 0.48996 0.49452 0.49565 0.49980 0.52075 Eigenvalues --- 0.52794 0.53778 0.55692 0.56252 0.61134 Eigenvalues --- 0.65326 0.66534 1.26094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.98528478D-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= 1.33479765D-03 Quartic linear search produced a step of -0.71376. Iteration 1 RMS(Cart)= 0.00004945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83989 0.00000 -0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 -0.00000 0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 -0.00000 0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 -0.00000 0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 -0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12106 0.00000 -0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 -0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 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1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 -0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 -0.00000 0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 -0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 -0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 0.00000 0.00000 -0.00000 0.00000 2.07581 A66 2.00350 -0.00000 -0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 -0.00000 0.00000 0.00000 2.12246 A68 2.15720 0.00000 0.00000 -0.00000 0.00000 2.15720 A69 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 -0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 -0.00000 0.00000 -0.00000 2.08933 A76 2.10127 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-0.00000 0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.567570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633133 2.627136 2 9 0 -3.562612 -1.017873 1.751506 3 9 0 -6.953659 -0.906177 -1.480690 4 8 0 -0.769905 0.275545 -1.203638 5 7 0 -2.138735 1.986179 0.763983 6 7 0 1.556312 -1.068449 0.257635 7 7 0 -1.855249 2.696678 -0.349381 8 7 0 -3.726365 3.486139 0.631532 9 7 0 8.613562 0.928123 -1.745821 10 6 0 -1.497813 -0.216169 -0.101795 11 6 0 -0.873095 -1.582568 0.305070 12 6 0 -1.381766 0.793726 1.068032 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802283 -2.536256 -0.888866 15 6 0 0.489295 -1.406010 0.914281 16 6 0 -3.934332 -0.803300 0.467793 17 6 0 -3.417793 -0.208307 -1.772192 18 6 0 2.655887 -0.964241 1.077973 19 6 0 -5.274496 -0.973787 0.158924 20 6 0 -4.752361 -0.368217 -2.134175 21 6 0 -3.260856 2.458887 1.325297 22 6 0 2.411823 -1.233736 2.402342 23 6 0 -5.660375 -0.748564 -1.155939 24 6 0 3.943018 -0.572128 0.491626 25 6 0 -2.836135 3.584626 -0.383384 26 6 0 5.139553 -0.645151 1.221756 27 6 0 3.982839 -0.109122 -0.832826 28 6 0 6.342447 -0.258843 0.652497 29 6 0 5.180353 0.278345 -1.413928 30 6 0 6.367807 0.206448 -0.671245 31 6 0 7.605527 0.604022 -1.263505 32 1 0 -1.531108 -2.008903 1.069149 33 1 0 -0.331245 1.063726 1.198432 34 1 0 -1.765284 0.383516 2.000831 35 1 0 -0.133753 -2.135258 -1.652106 36 1 0 -1.794012 -2.674822 -1.327437 37 1 0 -0.424522 -3.511299 -0.570389 38 1 0 -0.985364 1.225211 -1.278111 39 1 0 -2.686369 0.082944 -2.517845 40 1 0 -5.988726 -1.269210 0.918757 41 1 0 -5.088826 -0.202985 -3.151948 42 1 0 -3.686930 2.036015 2.224019 43 1 0 3.095114 -1.209384 3.239905 44 1 0 -2.900645 4.328054 -1.165801 45 1 0 5.137215 -1.017713 2.241087 46 1 0 3.057362 -0.055741 -1.396081 47 1 0 7.264104 -0.319663 1.222208 48 1 0 5.203987 0.638288 -2.437569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770987 4.686018 0.000000 4 O 4.545750 4.266734 6.301749 0.000000 5 N 4.998356 3.467990 6.048783 2.944741 0.000000 6 N 2.562173 5.332691 8.687215 3.058255 4.820841 7 N 5.869888 4.596379 6.344620 2.787402 1.350834 8 N 7.094543 4.644058 5.845455 4.734598 2.188148 9 N 9.345254 12.817076 15.677160 9.421745 11.091911 10 C 3.815818 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373358 2.395711 3.814237 12 C 3.593759 2.916353 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952733 4.110532 6.391153 2.829550 4.997042 15 C 1.749197 4.155665 7.834749 2.983084 4.293725 16 C 5.234936 1.353564 3.594928 3.737805 3.330629 17 C 6.233200 3.618400 3.615847 2.751123 3.589421 18 C 2.536747 6.255098 9.944521 4.298705 5.638437 19 C 6.554621 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557800 21 C 5.883941 3.515760 5.730097 4.167413 1.340777 22 C 1.712540 6.013656 10.143839 5.040279 5.810305 23 C 7.505851 3.595327 1.342716 4.996777 4.854572 24 C 3.975753 7.623678 11.078772 5.079775 6.603547 25 C 7.016623 5.125283 6.190751 3.986495 2.087547 26 C 4.702805 8.726239 12.394238 6.453829 7.752866 27 C 4.966827 8.027355 10.984626 4.782681 6.664364 28 C 6.077176 9.994706 13.481690 7.369963 8.773996 29 C 6.285540 9.388269 12.191874 5.953973 7.824898 30 C 6.759531 10.294751 13.392333 7.157873 8.808438 31 C 8.184086 11.681103 14.638913 8.382084 10.048468 32 H 2.797448 2.361093 6.092761 3.311147 4.052532 33 H 3.241740 3.883385 7.410437 2.565851 2.075255 34 H 3.293178 2.292694 6.379932 3.357240 2.058589 35 H 4.400678 4.958851 6.931893 2.533334 5.181089 36 H 4.822415 3.918331 5.456514 3.125506 5.120332 37 H 3.893445 4.632060 7.088367 3.854930 5.911120 38 H 5.145239 4.566423 6.340694 0.976644 2.465661 39 H 6.426917 4.495215 4.501535 2.331752 3.833092 40 H 6.972797 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369357 42 H 5.780648 3.092726 5.749164 4.832921 2.128638 43 H 2.449417 6.824758 11.106475 6.073587 6.613243 44 H 7.958345 6.125996 6.627462 4.578681 3.128731 45 H 4.435367 8.713592 12.651217 6.959361 8.009035 46 H 4.893289 7.393042 10.047435 3.846396 5.986212 47 H 6.780830 10.862110 14.484283 8.413341 9.692278 48 H 7.109436 9.856190 12.292654 6.110774 8.122950 6 7 8 9 10 6 N 0.000000 7 N 5.116972 0.000000 8 N 6.985037 2.255330 0.000000 9 N 7.602955 10.708587 12.824549 0.000000 10 C 3.191120 2.945121 4.383069 10.307867 0.000000 11 C 2.483664 4.439018 5.825763 10.025288 1.556553 12 C 3.571658 2.419601 3.596771 10.384721 1.549791 13 C 4.631377 3.311414 4.125781 11.733295 1.531780 14 C 3.005311 5.365014 6.865210 10.069481 2.546772 15 C 1.297557 4.891398 6.464120 8.861604 2.529175 16 C 5.501058 4.152133 4.297597 12.858755 2.570172 17 C 5.440750 3.592335 4.418375 12.084936 2.544919 18 C 1.375819 5.982476 7.793480 6.859209 4.382315 19 C 6.832177 5.042017 4.744576 14.146501 3.860738 20 C 6.783100 4.579556 4.853645 13.434256 3.840023 21 C 6.065238 2.199277 1.324105 12.360292 3.507255 22 C 2.314948 6.420906 7.942942 7.768041 4.753040 23 C 7.360781 5.196077 4.986799 14.384177 4.326846 24 C 2.448970 6.709119 8.678049 5.391744 5.484660 25 C 6.430832 1.323535 1.353612 11.832532 4.039362 26 C 3.734746 7.909712 9.799001 4.832229 6.781625 27 C 2.827976 6.495344 8.631458 4.832498 5.530226 28 C 4.870161 8.771607 10.742733 3.509812 7.876576 29 C 4.212084 7.515403 9.685219 3.509885 6.823791 30 C 5.063464 8.597877 10.693264 2.592093 7.897522 31 C 6.457866 9.732477 11.845233 1.163531 9.213744 32 H 3.327938 4.925422 5.933476 10.929983 2.141521 33 H 2.999023 2.717507 4.209073 9.417887 2.165549 34 H 4.022429 3.298834 3.917536 11.047825 2.202771 35 H 2.764329 5.292282 7.051380 9.268690 2.819047 36 H 4.039500 5.460161 6.747517 11.021519 2.763134 37 H 3.252206 6.374543 7.830129 10.137903 3.497058 38 H 3.752267 1.945368 4.033810 9.614905 1.929741 39 H 5.198974 3.496369 4.752042 11.357764 2.709138 40 H 7.576607 5.867033 5.273909 15.005168 4.724270 41 H 7.518786 5.168989 5.457166 13.820711 4.711580 42 H 6.402808 3.227060 2.154165 12.972632 3.908194 43 H 3.358825 7.255783 8.682402 7.738196 5.766143 44 H 7.142331 2.102566 2.149661 12.019689 4.873399 45 H 4.093839 8.330773 10.071663 5.636196 7.082031 46 H 2.452246 5.727577 7.916760 5.653465 4.738199 47 H 5.836949 9.732975 11.645747 3.491017 8.861991 48 H 4.845887 7.643972 9.863104 3.491092 7.148430 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486768 17 C 3.560772 3.635430 1.395885 3.611164 4.890498 18 C 3.665164 4.403770 5.861122 4.277689 2.217222 19 C 4.445706 4.370804 2.449854 4.851790 5.829123 20 C 4.740598 4.792198 2.440261 4.674859 6.151834 21 C 4.803709 2.523871 3.402010 5.991540 5.400925 22 C 3.912917 4.503587 6.154381 4.781117 2.437235 23 C 5.074264 5.062727 2.795203 5.183457 6.522001 24 C 4.924504 5.527307 6.982489 5.318030 3.578016 25 C 5.570224 3.465677 4.006425 6.469719 6.135867 26 C 6.153942 6.679940 8.288188 6.583041 4.722112 27 C 5.200572 5.762585 6.971108 5.365772 4.115719 28 C 7.344182 7.806667 9.382508 7.655690 5.970252 29 C 6.562179 7.034710 8.236530 6.632466 5.501239 30 C 7.522263 7.964036 9.362689 7.679842 6.298477 31 C 8.895428 9.286738 10.656453 8.982927 7.708679 32 H 1.094787 2.806605 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745377 1.088793 2.861094 4.219335 3.076706 35 H 2.163939 4.187558 3.522362 1.090994 2.739769 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733414 38 H 3.225320 2.418202 2.703140 3.785983 3.728877 39 H 3.745763 3.881458 2.131143 3.614355 4.907271 40 H 5.161829 5.049957 3.426965 5.636674 6.479467 41 H 5.623754 5.704731 3.426533 5.379604 7.006920 42 H 4.969324 2.862406 3.711440 6.238342 5.568106 43 H 4.949668 5.363948 7.153192 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183215 6.978390 45 H 6.339641 6.866912 8.569957 6.883329 4.849159 46 H 4.546825 5.147748 6.111159 4.615960 3.708903 47 H 8.285535 8.718628 10.374657 8.627660 6.868260 48 H 7.027461 7.462275 8.476172 6.967891 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620363 6.751627 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439585 4.090598 6.840090 4.147098 4.710101 22 C 6.648416 7.243111 1.373371 8.011242 8.523769 23 C 2.370385 2.387640 8.613774 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232258 9.085485 25 C 4.602655 4.080865 7.279427 5.197964 4.728865 26 C 9.106529 9.076493 2.508204 10.473301 10.449351 27 C 8.053266 7.460670 2.478545 9.350372 8.835404 28 C 10.292849 10.057035 3.777478 11.649383 11.439942 29 C 9.369542 8.619356 3.758526 10.646387 9.979760 30 C 10.413984 9.856068 4.267156 11.731383 11.230697 31 C 11.753565 11.064909 5.695692 13.054033 12.426613 32 H 2.755103 3.856805 4.315359 3.989101 4.830074 33 H 4.123331 4.468719 3.612495 5.446813 5.718654 34 H 2.909211 4.161340 4.713265 4.189208 5.156163 35 H 4.551098 3.809525 4.075132 5.572799 4.968538 36 H 3.362502 2.986330 5.339821 4.149284 3.837067 37 H 4.553005 4.616683 4.323600 5.522057 5.572664 38 H 3.982393 2.866322 4.858347 5.029644 4.178771 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347723 4.591201 7.109592 3.980439 5.090122 43 H 7.567207 8.278963 2.219677 8.921790 9.548360 44 H 5.483424 4.605836 7.994871 5.958153 5.140192 45 H 9.245729 9.484182 2.740927 10.617959 10.833673 46 H 7.274384 6.487863 2.665989 8.525299 7.850746 47 H 11.234234 11.094222 4.655314 12.600593 12.476502 48 H 9.696813 8.688759 4.628169 10.915089 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853815 0.000000 23 C 4.711897 8.834995 0.000000 24 C 7.859889 2.536360 9.745294 0.000000 25 C 2.089800 7.649702 5.229696 8.000073 0.000000 26 C 8.956151 3.029972 11.059050 1.403609 9.169465 27 C 7.982686 3.768178 9.669791 1.403615 7.768151 28 C 10.003107 4.411597 12.148169 2.425137 10.004582 29 C 9.138496 4.951269 10.892313 2.425992 8.732559 30 C 10.088152 5.212569 12.075767 2.799652 9.808542 31 C 11.323458 6.617428 13.335112 4.228213 10.894353 32 H 4.797789 4.233791 4.856987 5.688929 5.924568 33 H 3.247336 3.775202 6.101401 4.630866 3.889929 34 H 2.645798 4.497214 5.139897 5.981276 4.132591 35 H 6.304750 4.871473 5.719498 4.864054 6.452100 36 H 5.961845 5.803191 4.323036 6.375252 6.415446 37 H 6.876157 4.697794 5.948927 5.370475 7.496866 38 H 3.671179 5.579698 5.076066 5.536365 3.129334 39 H 4.554654 7.206486 3.375042 7.309911 4.103673 40 H 4.637376 8.530621 2.164082 9.965335 5.932464 41 H 5.520213 9.390011 2.146713 9.746081 5.204379 42 H 1.080769 6.922273 4.803383 8.247406 3.149698 43 H 7.584213 1.081200 9.807874 2.945857 8.443368 44 H 3.135141 8.478648 5.778258 8.578728 1.081214 45 H 9.135262 2.738692 11.322552 2.164547 9.573070 46 H 7.324557 4.028946 8.748521 2.148134 7.000795 47 H 10.886035 5.076700 13.148449 3.409854 10.946973 48 H 9.440726 5.892826 11.027253 3.411061 8.805915 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076459 7.512715 8.386275 33 H 5.731530 4.910489 6.825350 6.149712 7.007704 34 H 7.024378 6.427536 8.244145 7.740381 8.562622 35 H 6.187670 4.660770 7.125539 5.841398 6.979682 36 H 7.661089 6.340305 8.715450 7.574328 8.680300 37 H 6.510416 5.573913 7.606957 6.818180 7.743872 38 H 6.874750 5.163502 7.721818 6.239476 7.448173 39 H 8.704010 6.881461 9.575354 7.946202 9.241390 40 H 11.149881 10.190483 12.375361 11.514541 12.545500 41 H 11.133038 9.363879 12.047860 10.426333 11.729278 42 H 9.279008 8.530608 10.407904 9.744371 10.622034 43 H 2.927630 4.311122 4.259505 5.312224 5.292655 44 H 9.750794 8.196448 10.477623 9.042358 10.155610 45 H 1.085285 3.406914 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322548 3.301126 0.000000 34 H 9.925553 2.578088 1.778482 0.000000 35 H 8.218949 3.061666 4.289297 4.727586 0.000000 36 H 9.955212 2.501239 4.743042 4.520136 1.775669 37 H 9.049749 2.483911 4.905944 4.855759 1.774303 38 H 8.613332 4.033232 2.566556 3.473930 3.486813 39 H 10.381137 4.310102 4.507688 4.621382 3.490812 40 H 13.895142 4.521075 6.126002 4.662601 6.452913 41 H 12.859396 5.808301 6.570003 6.159631 5.525934 42 H 11.905168 4.726802 3.641126 2.544266 6.711851 43 H 6.626687 5.172363 4.590706 5.262708 5.934189 44 H 11.147090 6.857672 4.779880 5.184206 7.047453 45 H 4.583095 6.842691 5.943364 7.047386 6.647478 46 H 4.597680 5.562936 4.412183 5.915224 3.817481 47 H 2.673674 8.957272 7.720341 9.090135 8.141644 48 H 2.673386 8.041530 6.636286 8.266501 6.066381 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821819 0.000000 39 H 3.133472 4.671951 2.394813 0.000000 40 H 4.961527 6.181010 6.006829 4.954202 0.000000 41 H 4.504955 6.274163 4.731745 2.501128 4.303173 42 H 6.195803 7.016033 4.496752 5.225025 4.233968 43 H 6.849211 5.674944 6.556677 8.261195 9.375897 44 H 7.091618 8.242643 3.648089 4.460370 6.723912 45 H 7.970087 6.712323 7.409550 9.223196 11.207067 46 H 5.513632 4.974552 4.242451 5.853891 9.416087 47 H 9.700358 8.515569 8.757394 10.637763 13.290268 48 H 7.821834 7.237787 6.324309 7.910282 11.839776 41 42 43 44 45 41 H 0.000000 42 H 5.989946 0.000000 43 H 10.432905 7.586881 0.000000 44 H 5.409550 4.166842 9.274837 0.000000 45 H 11.589673 9.337617 2.281349 10.236763 0.000000 46 H 8.334575 7.935115 4.777518 7.400577 4.298856 47 H 13.105027 11.246244 4.716268 11.429173 2.459481 48 H 10.351815 10.135702 6.332058 8.995378 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936877820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394281296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2267 83. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001170 -0.000001557 -0.000001336 2 9 0.000000791 -0.000001196 0.000001028 3 9 -0.000000647 0.000000878 0.000002676 4 8 -0.000000548 0.000000686 0.000000531 5 7 0.000000533 -0.000000543 0.000002511 6 7 0.000000034 -0.000000103 -0.000001345 7 7 -0.000000302 0.000000050 0.000002482 8 7 0.000000083 -0.000000658 0.000003914 9 7 -0.000000812 0.000001222 -0.000003393 10 6 0.000000006 0.000000031 0.000000635 11 6 0.000000191 -0.000000289 -0.000000606 12 6 0.000000503 -0.000000711 0.000001189 13 6 -0.000000197 0.000000259 0.000001085 14 6 -0.000000405 0.000000541 -0.000001307 15 6 0.000000496 -0.000000688 -0.000001182 16 6 0.000000171 -0.000000390 0.000001378 17 6 -0.000000858 0.000001128 0.000001429 18 6 0.000000463 -0.000000644 -0.000001832 19 6 0.000000170 -0.000000176 0.000001921 20 6 -0.000000960 0.000001338 0.000002013 21 6 0.000000583 -0.000000856 0.000003089 22 6 0.000001191 -0.000001731 -0.000001902 23 6 -0.000000552 0.000000718 0.000002107 24 6 0.000000301 -0.000000298 -0.000002151 25 6 -0.000000078 0.000000499 0.000003952 26 6 0.000000655 -0.000000725 -0.000002741 27 6 -0.000000366 0.000000591 -0.000002090 28 6 0.000000276 -0.000000429 -0.000002981 29 6 -0.000000681 0.000000937 -0.000002176 30 6 -0.000000288 0.000000534 -0.000002900 31 6 -0.000000623 0.000000864 -0.000003068 32 1 0.000000571 -0.000000745 -0.000000596 33 1 0.000000539 -0.000000794 0.000000872 34 1 0.000000943 -0.000001344 0.000001095 35 1 -0.000000731 0.000001072 -0.000001319 36 1 -0.000000562 0.000000838 -0.000000867 37 1 -0.000000222 0.000000384 -0.000002076 38 1 -0.000000583 0.000000835 0.000001310 39 1 -0.000001145 0.000001601 0.000001355 40 1 0.000000445 -0.000000683 0.000001995 41 1 -0.000001476 0.000002001 0.000002251 42 1 0.000001042 -0.000001451 0.000003066 43 1 0.000001564 -0.000002124 -0.000002210 44 1 -0.000000582 0.000000711 0.000004200 45 1 0.000001061 -0.000001413 -0.000003039 46 1 -0.000000615 0.000000931 -0.000001417 47 1 0.000000594 -0.000000737 -0.000003550 48 1 -0.000001146 0.000001637 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004200 RMS 0.000001456 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 0.000000038 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 18 19 24 DE= -3.37D-11 DEPred=-4.57D-11 R= 7.37D-01 Trust test= 7.37D-01 RLast= 1.45D-04 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00128 0.00247 0.00348 0.00373 0.00639 Eigenvalues --- 0.00741 0.01024 0.01247 0.01422 0.01527 Eigenvalues --- 0.01812 0.01875 0.01911 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02163 0.02167 0.02168 Eigenvalues --- 0.02179 0.02197 0.02201 0.02201 0.02223 Eigenvalues --- 0.02238 0.02245 0.02255 0.02266 0.02426 Eigenvalues --- 0.02471 0.02510 0.02752 0.02998 0.04063 Eigenvalues --- 0.04923 0.05193 0.05287 0.05611 0.05634 Eigenvalues --- 0.05684 0.05826 0.06166 0.06701 0.06732 Eigenvalues --- 0.07849 0.08288 0.08566 0.09159 0.12732 Eigenvalues --- 0.14470 0.15452 0.15716 0.15944 0.15996 Eigenvalues --- 0.16000 0.16000 0.16005 0.16005 0.16010 Eigenvalues --- 0.16043 0.16090 0.16226 0.16362 0.17101 Eigenvalues --- 0.17459 0.19352 0.20517 0.21779 0.22129 Eigenvalues --- 0.22572 0.22786 0.23204 0.23898 0.24030 Eigenvalues --- 0.24420 0.24639 0.24946 0.24994 0.25045 Eigenvalues --- 0.25282 0.25664 0.25884 0.26451 0.27550 Eigenvalues --- 0.28181 0.28689 0.29981 0.31462 0.32155 Eigenvalues --- 0.32983 0.33651 0.34262 0.34452 0.34464 Eigenvalues --- 0.34544 0.34622 0.34880 0.35187 0.35345 Eigenvalues --- 0.35350 0.35391 0.35428 0.35506 0.35549 Eigenvalues --- 0.35582 0.35895 0.35954 0.36128 0.36289 Eigenvalues --- 0.37011 0.40901 0.41577 0.42320 0.42461 Eigenvalues --- 0.42968 0.44448 0.44844 0.45426 0.46295 Eigenvalues --- 0.46531 0.46728 0.47184 0.47438 0.47665 Eigenvalues --- 0.49003 0.49528 0.49638 0.50618 0.52111 Eigenvalues --- 0.52890 0.53857 0.55746 0.56236 0.61383 Eigenvalues --- 0.65380 0.66715 1.26087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.75699144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68481 0.31519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63690 0.00000 -0.00000 0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 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0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00274 D122 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.662914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633121 2.627137 2 9 0 -3.562616 -1.017876 1.751503 3 9 0 -6.953655 -0.906179 -1.480702 4 8 0 -0.769904 0.275554 -1.203631 5 7 0 -2.138743 1.986179 0.763994 6 7 0 1.556314 -1.068445 0.257635 7 7 0 -1.855257 2.696684 -0.349366 8 7 0 -3.726383 3.486129 0.631542 9 7 0 8.613569 0.928102 -1.745830 10 6 0 -1.497813 -0.216165 -0.101791 11 6 0 -0.873094 -1.582564 0.305070 12 6 0 -1.381771 0.793727 1.068040 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802280 -2.536248 -0.888869 15 6 0 0.489297 -1.406004 0.914281 16 6 0 -3.934333 -0.803301 0.467790 17 6 0 -3.417789 -0.208302 -1.772193 18 6 0 2.655889 -0.964237 1.077972 19 6 0 -5.274496 -0.973790 0.158916 20 6 0 -4.752356 -0.368213 -2.134180 21 6 0 -3.260871 2.458877 1.325304 22 6 0 2.411825 -1.233732 2.402341 23 6 0 -5.660372 -0.748565 -1.155947 24 6 0 3.943021 -0.572128 0.491624 25 6 0 -2.836145 3.584630 -0.383367 26 6 0 5.139553 -0.645130 1.221761 27 6 0 3.982846 -0.109147 -0.832837 28 6 0 6.342448 -0.258827 0.652500 29 6 0 5.180360 0.278314 -1.413941 30 6 0 6.367812 0.206437 -0.671250 31 6 0 7.605532 0.604005 -1.263513 32 1 0 -1.531105 -2.008902 1.069148 33 1 0 -0.331251 1.063730 1.198441 34 1 0 -1.765288 0.383513 2.000837 35 1 0 -0.133751 -2.135246 -1.652109 36 1 0 -1.794009 -2.674816 -1.327440 37 1 0 -0.424515 -3.511291 -0.570395 38 1 0 -0.985365 1.225220 -1.278102 39 1 0 -2.686363 0.082953 -2.517843 40 1 0 -5.988727 -1.269216 0.918747 41 1 0 -5.088819 -0.202979 -3.151953 42 1 0 -3.686947 2.035998 2.224022 43 1 0 3.095116 -1.209382 3.239905 44 1 0 -2.900656 4.328061 -1.165781 45 1 0 5.137212 -1.017671 2.241100 46 1 0 3.057372 -0.055782 -1.396096 47 1 0 7.264102 -0.319631 1.222217 48 1 0 5.203998 0.638237 -2.437589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545744 4.266734 6.301748 0.000000 5 N 4.998349 3.467987 6.048782 2.944742 0.000000 6 N 2.562173 5.332696 8.687215 3.058255 4.820848 7 N 5.869881 4.596377 6.344620 2.787405 1.350834 8 N 7.094536 4.644049 5.845444 4.734597 2.188148 9 N 9.345254 12.817084 15.677159 9.421750 11.091932 10 C 3.815814 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105572 6.373359 2.395711 3.814237 12 C 3.593752 2.916353 6.358589 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952736 4.110533 6.391150 2.829551 4.997042 15 C 1.749197 4.155669 7.834749 2.983082 4.293726 16 C 5.234938 1.353564 3.594927 3.737805 3.330627 17 C 6.233198 3.618401 3.615846 2.751122 3.589422 18 C 2.536747 6.255105 9.944522 4.298704 5.638443 19 C 6.554623 2.338548 2.347869 4.869162 4.354363 20 C 7.394288 4.115347 2.358422 4.140082 4.557801 21 C 5.883935 3.515751 5.730089 4.167412 1.340777 22 C 1.712540 6.013662 10.143841 5.040276 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623685 11.078772 5.079776 6.603558 25 C 7.016616 5.125279 6.190750 3.986498 2.087547 26 C 4.702805 8.726243 12.394237 6.453826 7.752866 27 C 4.966828 8.027366 10.984627 4.782689 6.664391 28 C 6.077176 9.994712 13.481690 7.369962 8.774001 29 C 6.285541 9.388279 12.191874 5.953981 7.824927 30 C 6.759532 10.294760 13.392333 7.157876 8.808455 31 C 8.184086 11.681112 14.638912 8.382089 10.048487 32 H 2.797449 2.361097 6.092764 3.311147 4.052531 33 H 3.241732 3.883386 7.410437 2.565850 2.075255 34 H 3.293172 2.292694 6.379935 3.357240 2.058589 35 H 4.400682 4.958852 6.931888 2.533334 5.181089 36 H 4.822417 3.918331 5.456511 3.125508 5.120333 37 H 3.893451 4.632063 7.088366 3.854929 5.911120 38 H 5.145232 4.566422 6.340693 0.976644 2.465663 39 H 6.426913 4.495215 4.501535 2.331751 3.833094 40 H 6.972801 2.577337 2.611558 5.841825 5.044196 41 H 8.346996 5.199734 2.600997 4.762139 5.369357 42 H 5.780643 3.092713 5.749153 4.832919 2.128637 43 H 2.449417 6.824765 11.106478 6.073585 6.613246 44 H 7.958337 6.125992 6.627461 4.578684 3.128731 45 H 4.435367 8.713594 12.651217 6.959355 8.009025 46 H 4.893291 7.393054 10.047436 3.846410 5.986251 47 H 6.780830 10.862114 14.484282 8.413338 9.692277 48 H 7.109437 9.856203 12.292655 6.110785 8.122987 6 7 8 9 10 6 N 0.000000 7 N 5.116978 0.000000 8 N 6.985043 2.255330 0.000000 9 N 7.602955 10.708609 12.824578 0.000000 10 C 3.191122 2.945122 4.383067 10.307873 0.000000 11 C 2.483664 4.439020 5.825761 10.025288 1.556553 12 C 3.571664 2.419602 3.596771 10.384736 1.549791 13 C 4.631377 3.311415 4.125775 11.733299 1.531780 14 C 3.005308 5.365016 6.865206 10.069474 2.546772 15 C 1.297557 4.891399 6.464121 8.861604 2.529175 16 C 5.501061 4.152132 4.297588 12.858760 2.570172 17 C 5.440749 3.592337 4.418369 12.084936 2.544919 18 C 1.375819 5.982481 7.793488 6.859209 4.382316 19 C 6.832179 5.042016 4.744565 14.146505 3.860738 20 C 6.783098 4.579557 4.853637 13.434255 3.840023 21 C 6.065244 2.199277 1.324105 12.360317 3.507252 22 C 2.314948 6.420907 7.942947 7.768042 4.753040 23 C 7.360781 5.196077 4.986788 14.384177 4.326845 24 C 2.448970 6.709130 8.678063 5.391744 5.484663 25 C 6.430839 1.323535 1.353612 11.832557 4.039363 26 C 3.734747 7.909711 9.799004 4.832229 6.781624 27 C 2.827975 6.495373 8.631490 4.832498 5.530235 28 C 4.870162 8.771610 10.742741 3.509812 7.876577 29 C 4.212083 7.515434 9.685254 3.509885 6.823800 30 C 5.063464 8.597895 10.693288 2.592093 7.897527 31 C 6.457866 9.732497 11.845259 1.163531 9.213749 32 H 3.327937 4.925423 5.933473 10.929982 2.141521 33 H 2.999031 2.717506 4.209075 9.417904 2.165549 34 H 4.022433 3.298834 3.917536 11.047839 2.202771 35 H 2.764327 5.292284 7.051377 9.268683 2.819046 36 H 4.039499 5.460164 6.747512 11.021512 2.763134 37 H 3.252201 6.374545 7.830125 10.137890 3.497058 38 H 3.752269 1.945371 4.033810 9.614915 1.929741 39 H 5.198971 3.496373 4.752038 11.357761 2.709138 40 H 7.576610 5.867030 5.273897 15.005173 4.724270 41 H 7.518784 5.168990 5.457159 13.820707 4.711580 42 H 6.402814 3.227060 2.154165 12.972657 3.908190 43 H 3.358825 7.255785 8.682409 7.738198 5.766144 44 H 7.142337 2.102566 2.149661 12.019715 4.873400 45 H 4.093842 8.330760 10.071653 5.636196 7.082027 46 H 2.452242 5.727620 7.916803 5.653465 4.738212 47 H 5.836951 9.732972 11.645749 3.491017 8.861990 48 H 4.845885 7.644014 9.863151 3.491092 7.148442 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163055 3.070240 1.395389 3.827974 4.486771 17 C 3.560772 3.635431 1.395885 3.611161 4.890496 18 C 3.665164 4.403775 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829125 20 C 4.740598 4.792198 2.440261 4.674856 6.151833 21 C 4.803707 2.523871 3.402004 5.991536 5.400926 22 C 3.912917 4.503590 6.154381 4.781117 2.437235 23 C 5.074265 5.062727 2.795203 5.183455 6.522001 24 C 4.924504 5.527316 6.982491 5.318026 3.578016 25 C 5.570225 3.465678 4.006425 6.469721 6.135869 26 C 6.153944 6.679941 8.288187 6.583044 4.722113 27 C 5.200571 5.762606 6.971113 5.365760 4.115719 28 C 7.344183 7.806670 9.382508 7.655690 5.970253 29 C 6.562177 7.034731 8.236535 6.632454 5.501238 30 C 7.522263 7.964049 9.362692 7.679837 6.298477 31 C 8.895428 9.286752 10.656457 8.982920 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745377 1.088793 2.861095 4.219335 3.076707 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007952 1.093088 2.733413 38 H 3.225320 2.418203 2.703139 3.785983 3.728875 39 H 3.745762 3.881458 2.131143 3.614352 4.907269 40 H 5.161830 5.049957 3.426965 5.636673 6.479470 41 H 5.623753 5.704732 3.426533 5.379601 7.006918 42 H 4.969320 2.862406 3.711432 6.238335 5.568107 43 H 4.949668 5.363950 7.153194 5.830698 3.498211 44 H 6.419494 4.448425 4.798487 7.183217 6.978391 45 H 6.339644 6.866904 8.569955 6.883338 4.849161 46 H 4.546822 5.147778 6.111167 4.615940 3.708902 47 H 8.285536 8.718627 10.374657 8.627664 6.868262 48 H 7.027459 7.462303 8.476179 6.967873 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751625 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439577 4.090593 6.840097 4.147089 4.710095 22 C 6.648419 7.243110 1.373371 8.011245 8.523769 23 C 2.370385 2.387640 8.613774 1.388702 1.387840 24 C 7.880781 7.709654 1.467740 9.232261 9.085484 25 C 4.602654 4.080867 7.279433 5.197962 4.728866 26 C 9.106531 9.076491 2.508205 10.473303 10.449349 27 C 8.053273 7.460671 2.478545 9.350377 8.835404 28 C 10.292852 10.057033 3.777479 11.649385 11.439940 29 C 9.369549 8.619357 3.758526 10.646392 9.979760 30 C 10.413989 9.856067 4.267157 11.731387 11.230695 31 C 11.753571 11.064909 5.695692 13.054037 12.426612 32 H 2.755106 3.856806 4.315359 3.989104 4.830075 33 H 4.123331 4.468719 3.612502 5.446813 5.718653 34 H 2.909213 4.161341 4.713270 4.189210 5.156165 35 H 4.551096 3.809519 4.075132 5.572795 4.968532 36 H 3.362500 2.986329 5.339820 4.149281 3.837064 37 H 4.553005 4.616681 4.323597 5.522058 5.572663 38 H 3.982392 2.866321 4.858348 5.029643 4.178770 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857329 3.404480 1.084606 42 H 3.347711 4.591194 7.109600 3.980426 5.090113 43 H 7.567211 8.278963 2.219678 8.921794 9.548360 44 H 5.483423 4.605839 7.994876 5.958151 5.140193 45 H 9.245729 9.484178 2.740928 10.617960 10.833671 46 H 7.274393 6.487867 2.665989 8.525305 7.850747 47 H 11.234236 11.094219 4.655314 12.600594 12.476499 48 H 9.696822 8.688762 4.628169 10.915095 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711889 8.834997 0.000000 24 C 7.859902 2.536360 9.745295 0.000000 25 C 2.089800 7.649704 5.229695 8.000084 0.000000 26 C 8.956154 3.029971 11.059049 1.403609 9.169464 27 C 7.982715 3.768180 9.669793 1.403615 7.768182 28 C 10.003115 4.411596 12.148169 2.425137 10.004587 29 C 9.138528 4.951271 10.892315 2.425992 8.732592 30 C 10.088173 5.212570 12.075767 2.799652 9.808562 31 C 11.323482 6.617429 13.335113 4.228213 10.894375 32 H 4.797786 4.233791 4.856989 5.688929 5.924569 33 H 3.247338 3.775205 6.101401 4.630877 3.889929 34 H 2.645798 4.497216 5.139899 5.981284 4.132591 35 H 6.304746 4.871473 5.719493 4.864052 6.452102 36 H 5.961840 5.803191 4.323033 6.375249 6.415448 37 H 6.876154 4.697793 5.948926 5.370469 7.496868 38 H 3.671179 5.579696 5.076065 5.536369 3.129337 39 H 4.554651 7.206483 3.375042 7.309908 4.103677 40 H 4.637366 8.530626 2.164082 9.965339 5.932461 41 H 5.520208 9.390010 2.146713 9.746079 5.204381 42 H 1.080769 6.922279 4.803372 8.247420 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443371 44 H 3.135141 8.478649 5.778258 8.578739 1.081214 45 H 9.135254 2.738689 11.322551 2.164548 9.573057 46 H 7.324596 4.028949 8.748524 2.148133 7.000840 47 H 10.886036 5.076699 13.148448 3.409854 10.946970 48 H 9.440767 5.892828 11.027255 3.411061 8.805961 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512713 8.386275 33 H 5.731530 4.910515 6.825354 6.149738 7.007719 34 H 7.024378 6.427555 8.244149 7.740401 8.562635 35 H 6.187674 4.660756 7.125540 5.841385 6.979676 36 H 7.661092 6.340294 8.715451 7.574318 8.680295 37 H 6.510419 5.573893 7.606956 6.818160 7.743861 38 H 6.874747 5.163518 7.721818 6.239492 7.448181 39 H 8.704005 6.881460 9.575350 7.946201 9.241387 40 H 11.149884 10.190489 12.375365 11.514547 12.545505 41 H 11.133034 9.363877 12.047856 10.426331 11.729274 42 H 9.279012 8.530636 10.407913 9.744401 10.622055 43 H 2.927628 4.311126 4.259504 5.312227 5.292656 44 H 9.750792 8.196479 10.477627 9.042392 10.155630 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322565 3.301126 0.000000 34 H 9.925567 2.578087 1.778482 0.000000 35 H 8.218942 3.061666 4.289299 4.727586 0.000000 36 H 9.955206 2.501238 4.743043 4.520136 1.775669 37 H 9.049737 2.483911 4.905945 4.855760 1.774303 38 H 8.613341 4.033232 2.566556 3.473930 3.486812 39 H 10.381135 4.310102 4.507687 4.621383 3.490806 40 H 13.895147 4.521078 6.126002 4.662603 6.452910 41 H 12.859392 5.808302 6.570002 6.159633 5.525928 42 H 11.905192 4.726796 3.641129 2.544267 6.711845 43 H 6.626688 5.172363 4.590709 5.262712 5.934190 44 H 11.147113 6.857673 4.779879 5.184206 7.047455 45 H 4.583095 6.842694 5.943354 7.047378 6.647488 46 H 4.597680 5.562933 4.412221 5.915250 3.817457 47 H 2.673674 8.957273 7.720339 9.090135 8.141649 48 H 2.673386 8.041527 6.636319 8.266526 6.066362 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821819 0.000000 39 H 3.133471 4.671948 2.394813 0.000000 40 H 4.961525 6.181011 6.006828 4.954202 0.000000 41 H 4.504952 6.274161 4.731744 2.501128 4.303173 42 H 6.195794 7.016027 4.496751 5.225020 4.233955 43 H 6.849210 5.674943 6.556676 8.261192 9.375903 44 H 7.091621 8.242645 3.648092 4.460374 6.723909 45 H 7.970096 6.712336 7.409541 9.223190 11.207069 46 H 5.513615 4.974522 4.242477 5.853892 9.416094 47 H 9.700362 8.515573 8.757390 10.637758 13.290270 48 H 7.821819 7.237759 6.324332 7.910283 11.839783 41 42 43 44 45 41 H 0.000000 42 H 5.989939 0.000000 43 H 10.432904 7.586890 0.000000 44 H 5.409553 4.166842 9.274839 0.000000 45 H 11.589670 9.337610 2.281341 10.236748 0.000000 46 H 8.334573 7.935151 4.777523 7.400623 4.298856 47 H 13.105023 11.246247 4.716266 11.429168 2.459481 48 H 10.351813 10.135741 6.332062 8.995427 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935286173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392689511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3409 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001285 -0.000002053 -0.000001480 2 9 0.000000846 -0.000001213 0.000001026 3 9 -0.000000681 0.000000882 0.000002678 4 8 -0.000000483 0.000000852 0.000000507 5 7 0.000000277 -0.000000602 0.000002063 6 7 0.000000120 -0.000000294 -0.000001345 7 7 0.000000212 0.000000562 0.000002915 8 7 0.000000533 -0.000000091 0.000004325 9 7 -0.000000863 0.000001207 -0.000003367 10 6 -0.000000084 -0.000000008 0.000000702 11 6 0.000000197 -0.000000100 -0.000000603 12 6 0.000000498 -0.000000717 0.000001155 13 6 -0.000000193 0.000000288 0.000001072 14 6 -0.000000378 0.000000529 -0.000001271 15 6 0.000000418 -0.000000354 -0.000001058 16 6 0.000000185 -0.000000390 0.000001436 17 6 -0.000000896 0.000001118 0.000001395 18 6 0.000000556 -0.000000869 -0.000001903 19 6 0.000000037 -0.000000171 0.000001807 20 6 -0.000001037 0.000001317 0.000002059 21 6 0.000000502 -0.000001080 0.000003164 22 6 0.000001095 -0.000001295 -0.000001838 23 6 -0.000000420 0.000000715 0.000002125 24 6 0.000000257 -0.000000325 -0.000002192 25 6 -0.000000579 -0.000000415 0.000003362 26 6 0.000000624 -0.000000740 -0.000002789 27 6 -0.000000401 0.000000577 -0.000001952 28 6 0.000000270 -0.000000451 -0.000002953 29 6 -0.000000740 0.000000966 -0.000002197 30 6 -0.000000354 0.000000498 -0.000002828 31 6 -0.000000423 0.000000933 -0.000003172 32 1 0.000000523 -0.000000751 -0.000000578 33 1 0.000000513 -0.000000774 0.000000872 34 1 0.000000918 -0.000001360 0.000001084 35 1 -0.000000735 0.000001070 -0.000001308 36 1 -0.000000574 0.000000838 -0.000000872 37 1 -0.000000221 0.000000370 -0.000002080 38 1 -0.000000545 0.000000821 0.000001294 39 1 -0.000001160 0.000001589 0.000001360 40 1 0.000000461 -0.000000680 0.000002002 41 1 -0.000001459 0.000002001 0.000002268 42 1 0.000000980 -0.000001479 0.000003122 43 1 0.000001545 -0.000002063 -0.000002198 44 1 -0.000000561 0.000000724 0.000004228 45 1 0.000001075 -0.000001435 -0.000003037 46 1 -0.000000617 0.000000945 -0.000001430 47 1 0.000000608 -0.000000753 -0.000003562 48 1 -0.000001135 0.000001661 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004325 RMS 0.000001459 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 0.000000058 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= -1.82D-12 DEPred=-8.66D-12 R= 2.10D-01 Trust test= 2.10D-01 RLast= 5.09D-05 DXMaxT set to 7.50D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00152 0.00273 0.00334 0.00373 0.00632 Eigenvalues --- 0.00738 0.01025 0.01237 0.01427 0.01525 Eigenvalues --- 0.01814 0.01876 0.01914 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02160 0.02166 0.02168 Eigenvalues --- 0.02180 0.02197 0.02201 0.02202 0.02223 Eigenvalues --- 0.02238 0.02245 0.02255 0.02266 0.02429 Eigenvalues --- 0.02478 0.02514 0.02738 0.02975 0.04062 Eigenvalues --- 0.04920 0.05143 0.05286 0.05609 0.05638 Eigenvalues --- 0.05684 0.05871 0.06191 0.06697 0.06742 Eigenvalues --- 0.07856 0.08294 0.08529 0.09151 0.12707 Eigenvalues --- 0.14124 0.15389 0.15593 0.15947 0.15996 Eigenvalues --- 0.16000 0.16000 0.16005 0.16005 0.16010 Eigenvalues --- 0.16047 0.16089 0.16199 0.16356 0.17080 Eigenvalues --- 0.17411 0.19368 0.20499 0.21688 0.22137 Eigenvalues --- 0.22539 0.22787 0.23110 0.23857 0.24052 Eigenvalues --- 0.24358 0.24649 0.24948 0.24994 0.25046 Eigenvalues --- 0.25288 0.25612 0.25865 0.26476 0.27533 Eigenvalues --- 0.28189 0.28672 0.29975 0.31454 0.32122 Eigenvalues --- 0.32967 0.33660 0.34253 0.34452 0.34460 Eigenvalues --- 0.34534 0.34629 0.34886 0.35155 0.35345 Eigenvalues --- 0.35350 0.35385 0.35431 0.35507 0.35543 Eigenvalues --- 0.35583 0.35892 0.35958 0.36109 0.36297 Eigenvalues --- 0.37016 0.40803 0.41573 0.42299 0.42328 Eigenvalues --- 0.42981 0.44394 0.44811 0.45374 0.46291 Eigenvalues --- 0.46532 0.46551 0.47184 0.47433 0.47651 Eigenvalues --- 0.49012 0.49489 0.49646 0.50237 0.52100 Eigenvalues --- 0.52745 0.53774 0.55316 0.56226 0.61290 Eigenvalues --- 0.65222 0.66556 1.26014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.42819999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51844560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 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2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00001 0.00001 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00433 -0.00000 0.00000 -0.00001 -0.00001 -0.00434 D4 3.12621 -0.00000 0.00000 -0.00001 -0.00001 3.12620 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34132 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00614 -0.00000 0.00000 -0.00001 -0.00001 3.00613 D9 0.01314 -0.00000 0.00000 -0.00001 -0.00001 0.01314 D10 -1.01167 0.00000 0.00000 0.00000 0.00000 -1.01167 D11 1.06826 -0.00000 0.00000 -0.00000 -0.00000 1.06825 D12 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D13 1.94710 0.00000 0.00000 0.00000 0.00000 1.94710 D14 -2.25616 0.00000 0.00000 0.00000 0.00000 -2.25616 D15 -0.18830 0.00000 0.00000 0.00000 0.00000 -0.18830 D16 -0.02039 0.00000 0.00000 0.00000 0.00000 -0.02039 D17 3.12985 0.00000 0.00000 0.00000 0.00000 3.12985 D18 -2.99381 -0.00000 0.00000 0.00000 0.00000 -2.99381 D19 0.15643 0.00000 0.00000 0.00000 0.00000 0.15643 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12686 -0.00000 0.00000 0.00000 0.00000 3.12686 D22 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D24 -0.00201 0.00000 0.00000 0.00001 0.00001 -0.00200 D25 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D26 0.01769 0.00000 0.00000 0.00000 0.00000 0.01769 D27 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13300 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93648 -0.00000 0.00000 0.00000 0.00000 -0.93648 D31 1.22130 -0.00000 0.00000 0.00000 0.00000 1.22130 D32 -3.01178 -0.00000 0.00000 0.00000 0.00000 -3.01178 D33 -3.00713 0.00000 0.00000 0.00000 0.00000 -3.00713 D34 -0.84935 0.00000 0.00000 0.00000 0.00000 -0.84935 D35 1.20075 0.00000 0.00000 0.00000 0.00000 1.20076 D36 1.16897 0.00000 0.00000 0.00000 0.00000 1.16897 D37 -2.95643 0.00000 0.00000 0.00000 0.00000 -2.95643 D38 -0.90633 0.00000 0.00000 0.00000 0.00000 -0.90633 D39 1.23636 -0.00000 0.00000 -0.00000 -0.00000 1.23636 D40 -0.84473 0.00000 0.00000 -0.00000 -0.00000 -0.84473 D41 -2.95500 0.00000 0.00000 -0.00000 -0.00000 -2.95500 D42 -2.98963 -0.00000 0.00000 -0.00000 -0.00000 -2.98963 D43 1.21246 0.00000 0.00000 -0.00000 -0.00000 1.21246 D44 -0.89780 -0.00000 0.00000 -0.00000 -0.00000 -0.89780 D45 -0.88602 -0.00000 0.00000 -0.00000 -0.00000 -0.88602 D46 -2.96712 0.00000 0.00000 -0.00000 -0.00000 -2.96712 D47 1.20580 -0.00000 0.00000 -0.00000 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0.00000 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.273344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633133 2.627137 2 9 0 -3.562610 -1.017871 1.751509 3 9 0 -6.953660 -0.906179 -1.480685 4 8 0 -0.769905 0.275545 -1.203638 5 7 0 -2.138734 1.986181 0.763980 6 7 0 1.556312 -1.068449 0.257636 7 7 0 -1.855247 2.696679 -0.349384 8 7 0 -3.726369 3.486135 0.631521 9 7 0 8.613563 0.928126 -1.745818 10 6 0 -1.497813 -0.216168 -0.101795 11 6 0 -0.873095 -1.582567 0.305071 12 6 0 -1.381765 0.793729 1.068031 13 6 0 -2.971744 -0.418644 -0.466322 14 6 0 -0.802283 -2.536255 -0.888865 15 6 0 0.489295 -1.406008 0.914282 16 6 0 -3.934332 -0.803299 0.467796 17 6 0 -3.417794 -0.208308 -1.772191 18 6 0 2.655888 -0.964242 1.077973 19 6 0 -5.274496 -0.973787 0.158928 20 6 0 -4.752363 -0.368219 -2.134173 21 6 0 -3.260859 2.458886 1.325289 22 6 0 2.411823 -1.233736 2.402342 23 6 0 -5.660376 -0.748566 -1.155935 24 6 0 3.943019 -0.572129 0.491626 25 6 0 -2.836137 3.584622 -0.383393 26 6 0 5.139556 -0.645165 1.221752 27 6 0 3.982838 -0.109109 -0.832821 28 6 0 6.342450 -0.258857 0.652494 29 6 0 5.180352 0.278360 -1.413922 30 6 0 6.367808 0.206449 -0.671243 31 6 0 7.605528 0.604023 -1.263503 32 1 0 -1.531108 -2.008901 1.069150 33 1 0 -0.331244 1.063729 1.198429 34 1 0 -1.765282 0.383520 2.000831 35 1 0 -0.133754 -2.135256 -1.652106 36 1 0 -1.794012 -2.674822 -1.327435 37 1 0 -0.424520 -3.511298 -0.570387 38 1 0 -0.985361 1.225211 -1.278111 39 1 0 -2.686371 0.082942 -2.517844 40 1 0 -5.988724 -1.269210 0.918762 41 1 0 -5.088829 -0.202988 -3.151945 42 1 0 -3.686934 2.036015 2.224011 43 1 0 3.095115 -1.209383 3.239906 44 1 0 -2.900647 4.328048 -1.165813 45 1 0 5.137218 -1.017740 2.241079 46 1 0 3.057360 -0.055718 -1.396072 47 1 0 7.264108 -0.319688 1.222202 48 1 0 5.203985 0.638314 -2.437559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454813 0.000000 3 F 8.770986 4.686018 0.000000 4 O 4.545751 4.266734 6.301750 0.000000 5 N 4.998359 3.467991 6.048783 2.944740 0.000000 6 N 2.562173 5.332690 8.687215 3.058255 4.820842 7 N 5.869890 4.596381 6.344623 2.787401 1.350834 8 N 7.094546 4.644056 5.845446 4.734594 2.188148 9 N 9.345253 12.817074 15.677162 9.421746 11.091910 10 C 3.815819 2.888053 5.669544 1.409145 2.451670 11 C 2.840293 3.105568 6.373358 2.395711 3.814237 12 C 3.593762 2.916354 6.358589 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423557 2.826787 14 C 3.952732 4.110532 6.391153 2.829549 4.997041 15 C 1.749197 4.155664 7.834748 2.983084 4.293725 16 C 5.234936 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751124 3.589420 18 C 2.536747 6.255097 9.944521 4.298706 5.638438 19 C 6.554620 2.338549 2.347869 4.869164 4.354365 20 C 7.394289 4.115347 2.358422 4.140085 4.557800 21 C 5.883944 3.515758 5.730090 4.167410 1.340777 22 C 1.712540 6.013654 10.143839 5.040280 5.810307 23 C 7.505850 3.595327 1.342716 4.996778 4.854572 24 C 3.975753 7.623677 11.078773 5.079776 6.603548 25 C 7.016626 5.125281 6.190747 3.986491 2.087547 26 C 4.702805 8.726239 12.394239 6.453832 7.752873 27 C 4.966827 8.027353 10.984627 4.782679 6.664357 28 C 6.077176 9.994706 13.481692 7.369966 8.774002 29 C 6.285539 9.388266 12.191875 5.953972 7.824891 30 C 6.759531 10.294750 13.392335 7.157874 8.808437 31 C 8.184085 11.681102 14.638915 8.382085 10.048467 32 H 2.797449 2.361092 6.092760 3.311147 4.052532 33 H 3.241744 3.883386 7.410437 2.565850 2.075255 34 H 3.293180 2.292695 6.379933 3.357240 2.058589 35 H 4.400679 4.958851 6.931893 2.533332 5.181087 36 H 4.822414 3.918332 5.456514 3.125506 5.120332 37 H 3.893443 4.632061 7.088367 3.854928 5.911119 38 H 5.145239 4.566424 6.340698 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331754 3.833092 40 H 6.972796 2.577337 2.611558 5.841826 5.044200 41 H 8.346997 5.199734 2.600997 4.762142 5.369356 42 H 5.780652 3.092723 5.749155 4.832918 2.128638 43 H 2.449417 6.824757 11.106475 6.073588 6.613245 44 H 7.958347 6.125994 6.627458 4.578677 3.128731 45 H 4.435367 8.713593 12.651218 6.959365 8.009048 46 H 4.893289 7.393038 10.047436 3.846390 5.986198 47 H 6.780830 10.862111 14.484285 8.413344 9.692288 48 H 7.109436 9.856187 12.292656 6.110771 8.122938 6 7 8 9 10 6 N 0.000000 7 N 5.116971 0.000000 8 N 6.985037 2.255330 0.000000 9 N 7.602955 10.708585 12.824550 0.000000 10 C 3.191120 2.945121 4.383065 10.307868 0.000000 11 C 2.483664 4.439018 5.825760 10.025289 1.556553 12 C 3.571658 2.419601 3.596771 10.384720 1.549791 13 C 4.631377 3.311415 4.125774 11.733296 1.531780 14 C 3.005310 5.365013 6.865204 10.069481 2.546771 15 C 1.297557 4.891397 6.464119 8.861605 2.529175 16 C 5.501058 4.152135 4.297592 12.858755 2.570172 17 C 5.440751 3.592337 4.418366 12.084939 2.544920 18 C 1.375819 5.982476 7.793483 6.859209 4.382316 19 C 6.832177 5.042020 4.744570 14.146502 3.860738 20 C 6.783101 4.579558 4.853635 13.434259 3.840023 21 C 6.065238 2.199277 1.324105 12.360292 3.507252 22 C 2.314948 6.420907 7.942946 7.768041 4.753041 23 C 7.360781 5.196079 4.986790 14.384179 4.326846 24 C 2.448970 6.709120 8.678052 5.391744 5.484661 25 C 6.430832 1.323535 1.353612 11.832532 4.039358 26 C 3.734745 7.909719 9.799012 4.832230 6.781627 27 C 2.827978 6.495336 8.631451 4.832498 5.530225 28 C 4.870161 8.771612 10.742742 3.509812 7.876578 29 C 4.212085 7.515394 9.685212 3.509885 6.823790 30 C 5.063464 8.597875 10.693266 2.592093 7.897522 31 C 6.457866 9.732475 11.845234 1.163531 9.213744 32 H 3.327938 4.925423 5.933474 10.929983 2.141521 33 H 2.999024 2.717505 4.209074 9.417885 2.165548 34 H 4.022428 3.298834 3.917536 11.047823 2.202771 35 H 2.764329 5.292279 7.051374 9.268691 2.819046 36 H 4.039500 5.460161 6.747511 11.021520 2.763134 37 H 3.252204 6.374542 7.830124 10.137902 3.497058 38 H 3.752266 1.945366 4.033806 9.614903 1.929741 39 H 5.198976 3.496370 4.752033 11.357767 2.709139 40 H 7.576607 5.867035 5.273904 15.005168 4.724270 41 H 7.518787 5.168991 5.457155 13.820715 4.711580 42 H 6.402809 3.227061 2.154165 12.972633 3.908191 43 H 3.358825 7.255784 8.682407 7.738194 5.766144 44 H 7.142330 2.102566 2.149661 12.019689 4.873395 45 H 4.093838 8.330785 10.071680 5.636196 7.082034 46 H 2.452248 5.727560 7.916744 5.653465 4.738195 47 H 5.836949 9.732984 11.645762 3.491018 8.861994 48 H 4.845888 7.643958 9.863091 3.491092 7.148428 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854835 2.489371 0.000000 16 C 3.163053 3.070240 1.395389 3.827975 4.486768 17 C 3.560772 3.635431 1.395885 3.611164 4.890498 18 C 3.665163 4.403771 5.861123 4.277688 2.217222 19 C 4.445706 4.370805 2.449854 4.851790 5.829122 20 C 4.740598 4.792198 2.440261 4.674859 6.151834 21 C 4.803707 2.523871 3.402004 5.991536 5.400925 22 C 3.912917 4.503589 6.154381 4.781117 2.437235 23 C 5.074264 5.062728 2.795203 5.183457 6.522000 24 C 4.924504 5.527308 6.982490 5.318029 3.578016 25 C 5.570221 3.465677 4.006420 6.469714 6.135866 26 C 6.153942 6.679945 8.288190 6.583036 4.722112 27 C 5.200573 5.762579 6.971107 5.365776 4.115720 28 C 7.344182 7.806671 9.382510 7.655686 5.970252 29 C 6.562180 7.034705 8.236530 6.632470 5.501239 30 C 7.522263 7.964035 9.362690 7.679842 6.298477 31 C 8.895429 9.286737 10.656455 8.982927 7.708679 32 H 1.094787 2.806606 2.638565 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187906 2.617943 34 H 2.745378 1.088793 2.861095 4.219336 3.076706 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703142 3.785982 3.728876 39 H 3.745763 3.881458 2.131143 3.614354 4.907272 40 H 5.161828 5.049957 3.426965 5.636674 6.479466 41 H 5.623754 5.704732 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711434 6.238338 5.568106 43 H 4.949668 5.363949 7.153193 5.830698 3.498211 44 H 6.419489 4.448424 4.798482 7.183209 6.978388 45 H 6.339639 6.866921 8.569959 6.883321 4.849158 46 H 4.546827 5.147737 6.111157 4.615969 3.708905 47 H 8.285534 8.718635 10.374660 8.627655 6.868260 48 H 7.027463 7.462266 8.476171 6.967897 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620363 6.751628 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439580 4.090591 6.840092 4.147093 4.710094 22 C 6.648415 7.243112 1.373371 8.011241 8.523770 23 C 2.370385 2.387640 8.613774 1.388702 1.387840 24 C 7.880778 7.709657 1.467740 9.232258 9.085487 25 C 4.602652 4.080858 7.279429 5.197961 4.728859 26 C 9.106530 9.076496 2.508204 10.473302 10.449353 27 C 8.053265 7.460671 2.478545 9.350372 8.835405 28 C 10.292850 10.057038 3.777478 11.649385 11.439945 29 C 9.369541 8.619357 3.758526 10.646387 9.979762 30 C 10.413985 9.856070 4.267156 11.731384 11.230699 31 C 11.753566 11.064912 5.695692 13.054034 12.426616 32 H 2.755102 3.856805 4.315359 3.989100 4.830073 33 H 4.123331 4.468720 3.612497 5.446813 5.718654 34 H 2.909212 4.161341 4.713265 4.189210 5.156164 35 H 4.551097 3.809524 4.075132 5.572799 4.968537 36 H 3.362502 2.986330 5.339820 4.149285 3.837067 37 H 4.553005 4.616683 4.323597 5.522058 5.572665 38 H 3.982395 2.866326 4.858347 5.029647 4.178775 39 H 3.355127 1.084346 6.524280 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404479 1.084606 42 H 3.347716 4.591194 7.109595 3.980431 5.090113 43 H 7.567207 8.278964 2.219677 8.921789 9.548360 44 H 5.483421 4.605830 7.994873 5.958150 5.140185 45 H 9.245731 9.484185 2.740927 10.617960 10.833675 46 H 7.274382 6.487863 2.665989 8.525297 7.850747 47 H 11.234236 11.094225 4.655314 12.600595 12.476505 48 H 9.696812 8.688760 4.628169 10.915089 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711890 8.834995 0.000000 24 C 7.859892 2.536359 9.745295 0.000000 25 C 2.089800 7.649705 5.229691 8.000074 0.000000 26 C 8.956161 3.029972 11.059051 1.403609 9.169474 27 C 7.982680 3.768177 9.669792 1.403615 7.768143 28 C 10.003115 4.411597 12.148171 2.425137 10.004591 29 C 9.138490 4.951268 10.892314 2.425992 8.732551 30 C 10.088153 5.212568 12.075768 2.799652 9.808542 31 C 11.323459 6.617428 13.335114 4.228213 10.894353 32 H 4.797788 4.233791 4.856985 5.688929 5.924567 33 H 3.247337 3.775205 6.101401 4.630866 3.889929 34 H 2.645799 4.497214 5.139898 5.981275 4.132591 35 H 6.304745 4.871473 5.719498 4.864055 6.452094 36 H 5.961841 5.803191 4.323037 6.375251 6.415441 37 H 6.876154 4.697792 5.948928 5.370473 7.496862 38 H 3.671176 5.579697 5.076070 5.536365 3.129331 39 H 4.554648 7.206488 3.375042 7.309914 4.103666 40 H 4.637372 8.530620 2.164082 9.965334 5.932462 41 H 5.520206 9.390012 2.146713 9.746084 5.204372 42 H 1.080769 6.922277 4.803374 8.247409 3.149698 43 H 7.584217 1.081200 9.807874 2.945857 8.443372 44 H 3.135141 8.478651 5.778254 8.578730 1.081214 45 H 9.135278 2.738693 11.322553 2.164547 9.573086 46 H 7.324543 4.028945 8.748521 2.148134 7.000778 47 H 10.886048 5.076700 13.148451 3.409854 10.946987 48 H 9.440714 5.892825 11.027254 3.411061 8.805900 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810346 6.134354 8.076458 7.512716 8.386275 33 H 5.731537 4.910481 6.825355 6.149705 7.007703 34 H 7.024381 6.427530 8.244148 7.740376 8.562621 35 H 6.187667 4.660775 7.125536 5.841403 6.979683 36 H 7.661085 6.340309 8.715447 7.574333 8.680300 37 H 6.510408 5.573918 7.606950 6.818184 7.743870 38 H 6.874753 5.163496 7.721820 6.239470 7.448172 39 H 8.704013 6.881463 9.575358 7.946204 9.241393 40 H 11.149881 10.190482 12.375362 11.514541 12.545500 41 H 11.133041 9.363882 12.047863 10.426336 11.729281 42 H 9.279018 8.530603 10.407913 9.744366 10.622036 43 H 2.927631 4.311120 4.259505 5.312222 5.292653 44 H 9.750804 8.196439 10.477632 9.042349 10.155611 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322547 3.301128 0.000000 34 H 9.925551 2.578090 1.778482 0.000000 35 H 8.218950 3.061666 4.289296 4.727586 0.000000 36 H 9.955213 2.501238 4.743042 4.520137 1.775669 37 H 9.049748 2.483911 4.905943 4.855761 1.774303 38 H 8.613331 4.033232 2.566553 3.473929 3.486811 39 H 10.381141 4.310101 4.507688 4.621383 3.490811 40 H 13.895142 4.521073 6.126002 4.662602 6.452913 41 H 12.859400 5.808300 6.570003 6.159632 5.525934 42 H 11.905169 4.726800 3.641128 2.544268 6.711846 43 H 6.626685 5.172364 4.590708 5.262708 5.934190 44 H 11.147090 6.857669 4.779880 5.184206 7.047445 45 H 4.583095 6.842689 5.943376 7.047393 6.647471 46 H 4.597680 5.562939 4.412169 5.915214 3.817491 47 H 2.673675 8.957271 7.720349 9.090140 8.141639 48 H 2.673386 8.041532 6.636275 8.266493 6.066389 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821818 0.000000 39 H 3.133472 4.671950 2.394817 0.000000 40 H 4.961528 6.181011 6.006832 4.954202 0.000000 41 H 4.504955 6.274164 4.731749 2.501128 4.303173 42 H 6.195798 7.016031 4.496750 5.225018 4.233961 43 H 6.849210 5.674943 6.556677 8.261196 9.375896 44 H 7.091612 8.242638 3.648086 4.460362 6.723911 45 H 7.970080 6.712310 7.409555 9.223199 11.207067 46 H 5.513640 4.974563 4.242439 5.853891 9.416085 47 H 9.700353 8.515560 8.757398 10.637767 13.290269 48 H 7.821842 7.237795 6.324300 7.910284 11.839775 41 42 43 44 45 41 H 0.000000 42 H 5.989938 0.000000 43 H 10.432906 7.586886 0.000000 44 H 5.409543 4.166842 9.274840 0.000000 45 H 11.589675 9.337632 2.281352 10.236779 0.000000 46 H 8.334577 7.935102 4.777516 7.400559 4.298856 47 H 13.105031 11.246257 4.716269 11.429187 2.459481 48 H 10.351818 10.135692 6.332055 8.995362 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938204135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395607323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 2813 2472. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001149 -0.000001394 -0.000001335 2 9 0.000000778 -0.000001181 0.000001011 3 9 -0.000000704 0.000000882 0.000002660 4 8 -0.000000653 0.000000559 0.000000535 5 7 0.000000383 -0.000000475 0.000002696 6 7 0.000000099 -0.000000024 -0.000001345 7 7 -0.000000511 -0.000000165 0.000002337 8 7 0.000000057 -0.000000849 0.000003731 9 7 -0.000000854 0.000001201 -0.000003367 10 6 0.000000011 -0.000000016 0.000000634 11 6 0.000000149 -0.000000195 -0.000000653 12 6 0.000000571 -0.000000721 0.000001178 13 6 -0.000000175 0.000000287 0.000001003 14 6 -0.000000390 0.000000500 -0.000001305 15 6 0.000000564 -0.000000893 -0.000001170 16 6 0.000000254 -0.000000362 0.000001357 17 6 -0.000000724 0.000001135 0.000001587 18 6 0.000000408 -0.000000547 -0.000001819 19 6 0.000000161 -0.000000173 0.000001911 20 6 -0.000000974 0.000001337 0.000001969 21 6 0.000000739 -0.000000810 0.000003059 22 6 0.000001226 -0.000001867 -0.000001923 23 6 -0.000000521 0.000000694 0.000002176 24 6 0.000000277 -0.000000266 -0.000002157 25 6 0.000000014 0.000000876 0.000004177 26 6 0.000000635 -0.000000754 -0.000002795 27 6 -0.000000373 0.000000601 -0.000001996 28 6 0.000000256 -0.000000376 -0.000003066 29 6 -0.000000612 0.000000916 -0.000002160 30 6 -0.000000302 0.000000510 -0.000002860 31 6 -0.000000576 0.000000891 -0.000003105 32 1 0.000000592 -0.000000725 -0.000000578 33 1 0.000000587 -0.000000823 0.000000910 34 1 0.000000905 -0.000001349 0.000001076 35 1 -0.000000740 0.000001072 -0.000001297 36 1 -0.000000576 0.000000833 -0.000000886 37 1 -0.000000222 0.000000354 -0.000002081 38 1 -0.000000657 0.000000865 0.000001293 39 1 -0.000001123 0.000001631 0.000001340 40 1 0.000000450 -0.000000683 0.000001987 41 1 -0.000001470 0.000002003 0.000002245 42 1 0.000001053 -0.000001455 0.000003030 43 1 0.000001549 -0.000002140 -0.000002217 44 1 -0.000000579 0.000000705 0.000004205 45 1 0.000001054 -0.000001418 -0.000003017 46 1 -0.000000634 0.000000914 -0.000001430 47 1 0.000000586 -0.000000729 -0.000003553 48 1 -0.000001137 0.000001625 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004205 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000070 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 18 19 26 DE= 7.28D-12 DEPred=-1.27D-11 R=-5.71D-01 Trust test=-5.71D-01 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00136 0.00237 0.00334 0.00371 0.00637 Eigenvalues --- 0.00733 0.01029 0.01267 0.01427 0.01530 Eigenvalues --- 0.01811 0.01879 0.01915 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02167 0.02170 Eigenvalues --- 0.02180 0.02197 0.02201 0.02203 0.02223 Eigenvalues --- 0.02239 0.02245 0.02255 0.02267 0.02427 Eigenvalues --- 0.02480 0.02513 0.02772 0.03158 0.04067 Eigenvalues --- 0.04919 0.05162 0.05342 0.05624 0.05630 Eigenvalues --- 0.05682 0.05855 0.06172 0.06703 0.06737 Eigenvalues --- 0.07854 0.08337 0.08546 0.09154 0.12717 Eigenvalues --- 0.14435 0.15425 0.15611 0.15946 0.15995 Eigenvalues --- 0.16000 0.16000 0.16005 0.16005 0.16010 Eigenvalues --- 0.16050 0.16093 0.16206 0.16355 0.17122 Eigenvalues --- 0.17535 0.19407 0.20507 0.21726 0.22126 Eigenvalues --- 0.22556 0.22786 0.23185 0.23915 0.24050 Eigenvalues --- 0.24443 0.24634 0.24950 0.24995 0.25047 Eigenvalues --- 0.25283 0.25642 0.25878 0.26507 0.27519 Eigenvalues --- 0.28158 0.28675 0.30051 0.31621 0.32123 Eigenvalues --- 0.33039 0.33692 0.34238 0.34452 0.34465 Eigenvalues --- 0.34531 0.34633 0.34883 0.35165 0.35345 Eigenvalues --- 0.35352 0.35403 0.35436 0.35508 0.35548 Eigenvalues --- 0.35585 0.35894 0.35957 0.36152 0.36298 Eigenvalues --- 0.36968 0.40805 0.41571 0.42273 0.42332 Eigenvalues --- 0.42978 0.44508 0.44879 0.45411 0.46287 Eigenvalues --- 0.46537 0.46678 0.47278 0.47436 0.47683 Eigenvalues --- 0.49008 0.49552 0.49669 0.50633 0.52111 Eigenvalues --- 0.52851 0.53822 0.55588 0.56257 0.61386 Eigenvalues --- 0.65108 0.66942 1.26004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.29085514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35528436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 -0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 -0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 -0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07534 0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00001 -0.00001 0.00513 D2 -3.12647 -0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00001 0.00001 -0.00433 D4 3.12620 0.00000 0.00000 0.00001 0.00001 3.12621 D5 -2.85307 0.00000 0.00000 -0.00001 -0.00001 -2.85308 D6 -0.76850 -0.00000 0.00000 -0.00001 -0.00001 -0.76851 D7 1.34133 -0.00000 0.00000 -0.00001 -0.00001 1.34132 D8 3.00613 0.00000 0.00000 -0.00000 -0.00000 3.00613 D9 0.01314 0.00000 0.00000 0.00001 0.00001 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 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0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.803478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633089 2.627139 2 9 0 -3.562623 -1.017889 1.751494 3 9 0 -6.953643 -0.906183 -1.480730 4 8 0 -0.769902 0.275582 -1.203613 5 7 0 -2.138765 1.986177 0.764022 6 7 0 1.556320 -1.068441 0.257633 7 7 0 -1.855278 2.696697 -0.349328 8 7 0 -3.726428 3.486102 0.631568 9 7 0 8.613587 0.928040 -1.745854 10 6 0 -1.497814 -0.216152 -0.101782 11 6 0 -0.873088 -1.582553 0.305068 12 6 0 -1.381783 0.793729 1.068059 13 6 0 -2.971740 -0.418633 -0.466324 14 6 0 -0.802270 -2.536227 -0.888879 15 6 0 0.489302 -1.405991 0.914279 16 6 0 -3.934334 -0.803306 0.467779 17 6 0 -3.417780 -0.208283 -1.772195 18 6 0 2.655894 -0.964225 1.077971 19 6 0 -5.274494 -0.973799 0.158897 20 6 0 -4.752344 -0.368199 -2.134191 21 6 0 -3.260907 2.458851 1.325324 22 6 0 2.411826 -1.233703 2.402343 23 6 0 -5.660364 -0.748565 -1.155966 24 6 0 3.943028 -0.572128 0.491620 25 6 0 -2.836181 3.584627 -0.383330 26 6 0 5.139553 -0.645082 1.221774 27 6 0 3.982864 -0.109208 -0.832862 28 6 0 6.342451 -0.258795 0.652508 29 6 0 5.180381 0.278237 -1.413971 30 6 0 6.367825 0.206407 -0.671265 31 6 0 7.605549 0.603957 -1.263533 32 1 0 -1.531098 -2.008900 1.069142 33 1 0 -0.331265 1.063739 1.198465 34 1 0 -1.765298 0.383503 2.000852 35 1 0 -0.133745 -2.135215 -1.652117 36 1 0 -1.793999 -2.674797 -1.327450 37 1 0 -0.424500 -3.511270 -0.570413 38 1 0 -0.985371 1.225246 -1.278077 39 1 0 -2.686352 0.082982 -2.517838 40 1 0 -5.988728 -1.269236 0.918721 41 1 0 -5.088802 -0.202957 -3.151964 42 1 0 -3.686985 2.035955 2.224034 43 1 0 3.095115 -1.209348 3.239908 44 1 0 -2.900695 4.328066 -1.165737 45 1 0 5.137205 -1.017573 2.241131 46 1 0 3.057395 -0.055878 -1.396134 47 1 0 7.264099 -0.319562 1.222238 48 1 0 5.204026 0.638112 -2.437636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545728 4.266733 6.301747 0.000000 5 N 4.998326 3.467979 6.048777 2.944742 0.000000 6 N 2.562173 5.332706 8.687215 3.058259 4.820869 7 N 5.869858 4.596371 6.344615 2.787408 1.350834 8 N 7.094515 4.644028 5.845416 4.734593 2.188148 9 N 9.345256 12.817105 15.677160 9.421762 11.091989 10 C 3.815802 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105574 6.373359 2.395710 3.814237 12 C 3.593731 2.916351 6.358589 2.409018 1.444781 13 C 4.998336 2.372123 4.137907 2.423555 2.826784 14 C 3.952746 4.110531 6.391144 2.829553 4.997042 15 C 1.749197 4.155676 7.834750 2.983077 4.293729 16 C 5.234938 1.353564 3.594927 3.737804 3.330622 17 C 6.233192 3.618400 3.615846 2.751121 3.589420 18 C 2.536747 6.255115 9.944523 4.298700 5.638456 19 C 6.554625 2.338549 2.347869 4.869162 4.354358 20 C 7.394284 4.115346 2.358422 4.140082 4.557798 21 C 5.883915 3.515732 5.730069 4.167408 1.340777 22 C 1.712540 6.013669 10.143842 5.040263 5.810301 23 C 7.505852 3.595327 1.342716 4.996775 4.854567 24 C 3.975753 7.623699 11.078773 5.079778 6.603585 25 C 7.016593 5.125266 6.190731 3.986496 2.087547 26 C 4.702805 8.726251 12.394237 6.453819 7.752869 27 C 4.966830 8.027388 10.984629 4.782708 6.664459 28 C 6.077177 9.994722 13.481689 7.369959 8.774016 29 C 6.285543 9.388303 12.191876 5.954001 7.824999 30 C 6.759533 10.294778 13.392334 7.157885 8.808501 31 C 8.184088 11.681131 14.638913 8.382100 10.048540 32 H 2.797452 2.361101 6.092769 3.311146 4.052529 33 H 3.241708 3.883386 7.410436 2.565847 2.075255 34 H 3.293152 2.292696 6.379939 3.357239 2.058589 35 H 4.400691 4.958849 6.931876 2.533337 5.181091 36 H 4.822425 3.918324 5.456503 3.125515 5.120331 37 H 3.893468 4.632064 7.088362 3.854931 5.911120 38 H 5.145214 4.566419 6.340689 0.976644 2.465665 39 H 6.426904 4.495215 4.501535 2.331751 3.833094 40 H 6.972806 2.577338 2.611558 5.841824 5.044191 41 H 8.346991 5.199734 2.600997 4.762139 5.369355 42 H 5.780624 3.092689 5.749131 4.832913 2.128637 43 H 2.449415 6.824771 11.106479 6.073570 6.613236 44 H 7.958315 6.125979 6.627441 4.578683 3.128731 45 H 4.435366 8.713596 12.651216 6.959341 8.009001 46 H 4.893292 7.393082 10.047441 3.846444 5.986346 47 H 6.780830 10.862121 14.484280 8.413330 9.692278 48 H 7.109439 9.856231 12.292658 6.110815 8.123083 6 7 8 9 10 6 N 0.000000 7 N 5.116999 0.000000 8 N 6.985064 2.255330 0.000000 9 N 7.602954 10.708669 12.824655 0.000000 10 C 3.191130 2.945123 4.383059 10.307889 0.000000 11 C 2.483664 4.439021 5.825754 10.025286 1.556554 12 C 3.571683 2.419601 3.596770 10.384776 1.549791 13 C 4.631382 3.311413 4.125757 11.733309 1.531779 14 C 3.005301 5.365019 6.865195 10.069455 2.546772 15 C 1.297557 4.891401 6.464122 8.861604 2.529175 16 C 5.501067 4.152127 4.297566 12.858774 2.570171 17 C 5.440749 3.592335 4.418350 12.084938 2.544918 18 C 1.375819 5.982492 7.793505 6.859210 4.382319 19 C 6.832183 5.042011 4.744538 14.146514 3.860738 20 C 6.783097 4.579554 4.853613 13.434254 3.840022 21 C 6.065264 2.199277 1.324104 12.360385 3.507245 22 C 2.314948 6.420897 7.942944 7.768045 4.753034 23 C 7.360782 5.196072 4.986761 14.384181 4.326845 24 C 2.448970 6.709156 8.678097 5.391745 5.484670 25 C 6.430859 1.323535 1.353612 11.832629 4.039359 26 C 3.734750 7.909710 9.799012 4.832230 6.781624 27 C 2.827971 6.495446 8.631569 4.832498 5.530257 28 C 4.870164 8.771623 10.742765 3.509812 7.876580 29 C 4.212080 7.515512 9.685343 3.509885 6.823822 30 C 5.063463 8.597942 10.693349 2.592093 7.897540 31 C 6.457865 9.732553 11.845330 1.163531 9.213764 32 H 3.327936 4.925423 5.933463 10.929980 2.141522 33 H 2.999056 2.717504 4.209078 9.417952 2.165548 34 H 4.022450 3.298834 3.917536 11.047877 2.202772 35 H 2.764321 5.292288 7.051368 9.268664 2.819047 36 H 4.039493 5.460167 6.747496 11.021495 2.763136 37 H 3.252187 6.374548 7.830115 10.137857 3.497059 38 H 3.752279 1.945375 4.033808 9.614944 1.929740 39 H 5.198969 3.496373 4.752025 11.357760 2.709138 40 H 7.576616 5.867025 5.273869 15.005185 4.724269 41 H 7.518780 5.168988 5.457136 13.820701 4.711579 42 H 6.402832 3.227060 2.154165 12.972724 3.908181 43 H 3.358826 7.255770 8.682404 7.738203 5.766136 44 H 7.142357 2.102566 2.149662 12.019792 4.873397 45 H 4.093848 8.330732 10.071632 5.636195 7.082019 46 H 2.452234 5.727725 7.916909 5.653466 4.738245 47 H 5.836953 9.732969 11.645757 3.491017 8.861989 48 H 4.845880 7.644121 9.863269 3.491093 7.148471 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905643 3.060940 0.000000 15 C 1.502804 2.891950 3.854835 2.489372 0.000000 16 C 3.163056 3.070240 1.395389 3.827971 4.486774 17 C 3.560771 3.635430 1.395885 3.611157 4.890494 18 C 3.665164 4.403787 5.861125 4.277685 2.217223 19 C 4.445708 4.370804 2.449854 4.851783 5.829128 20 C 4.740597 4.792198 2.440261 4.674851 6.151832 21 C 4.803701 2.523870 3.401990 5.991526 5.400928 22 C 3.912917 4.503583 6.154378 4.781121 2.437235 23 C 5.074265 5.062728 2.795203 5.183449 6.522002 24 C 4.924504 5.527338 6.982496 5.318018 3.578016 25 C 5.570222 3.465677 4.006414 6.469716 6.135869 26 C 6.153947 6.679943 8.288187 6.583050 4.722116 27 C 5.200567 5.762659 6.971127 5.365730 4.115717 28 C 7.344185 7.806682 9.382510 7.655691 5.970254 29 C 6.562174 7.034785 8.236549 6.632424 5.501236 30 C 7.522262 7.964083 9.362700 7.679821 6.298477 31 C 8.895427 9.286790 10.656466 8.982902 7.708679 32 H 1.094787 2.806603 2.638571 2.154788 2.114118 33 H 2.845099 1.092474 3.455583 4.187912 2.617949 34 H 2.745378 1.088793 2.861098 4.219336 3.076711 35 H 2.163940 4.187562 3.522354 1.090994 2.739771 36 H 2.169375 4.235452 2.686798 1.093193 3.442191 37 H 2.165098 4.704678 4.007951 1.093088 2.733413 38 H 3.225320 2.418203 2.703136 3.785985 3.728873 39 H 3.745761 3.881458 2.131143 3.614350 4.907265 40 H 5.161832 5.049957 3.426965 5.636668 6.479474 41 H 5.623753 5.704732 3.426533 5.379596 7.006915 42 H 4.969310 2.862404 3.711416 6.238322 5.568107 43 H 4.949667 5.363941 7.153190 5.830703 3.498211 44 H 6.419492 4.448424 4.798477 7.183213 6.978392 45 H 6.339651 6.866886 8.569950 6.883360 4.849166 46 H 4.546814 5.147852 6.111187 4.615891 3.708897 47 H 8.285540 8.718628 10.374655 8.627672 6.868264 48 H 7.027453 7.462373 8.476198 6.967831 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620373 6.751623 0.000000 19 C 1.385823 2.786129 7.983473 0.000000 20 C 2.762012 1.392004 8.096618 2.428506 0.000000 21 C 3.439557 4.090579 6.840114 4.147068 4.710078 22 C 6.648422 7.243104 1.373371 8.011249 8.523765 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880790 7.709652 1.467740 9.232267 9.085482 25 C 4.602639 4.080855 7.279447 5.197945 4.728851 26 C 9.106534 9.076486 2.508205 10.473306 10.449344 27 C 8.053288 7.460676 2.478545 9.350389 8.835405 28 C 10.292857 10.057029 3.777479 11.649390 11.439936 29 C 9.369565 8.619362 3.758526 10.646404 9.979761 30 C 10.414001 9.856068 4.267157 11.731395 11.230694 31 C 11.753583 11.064910 5.695693 13.054046 12.426611 32 H 2.755111 3.856810 4.315359 3.989109 4.830080 33 H 4.123331 4.468717 3.612517 5.446813 5.718652 34 H 2.909217 4.161345 4.713282 4.189215 5.156169 35 H 4.551090 3.809511 4.075130 5.572787 4.968521 36 H 3.362493 2.986327 5.339818 4.149273 3.837060 37 H 4.553004 4.616679 4.323591 5.522055 5.572660 38 H 3.982389 2.866317 4.858349 5.029640 4.178766 39 H 3.355127 1.084346 6.524269 3.870423 2.149203 40 H 2.154292 3.869938 8.651467 1.083857 3.414789 41 H 3.846526 2.167050 8.857324 3.404480 1.084606 42 H 3.347688 4.591179 7.109617 3.980402 5.090095 43 H 7.567213 8.278955 2.219678 8.921797 9.548355 44 H 5.483409 4.605826 7.994889 5.958134 5.140176 45 H 9.245729 9.484171 2.740929 10.617961 10.833666 46 H 7.274414 6.487876 2.665988 8.525319 7.850752 47 H 11.234239 11.094213 4.655315 12.600597 12.476494 48 H 9.696842 8.688771 4.628170 10.915110 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711869 8.834997 0.000000 24 C 7.859935 2.536360 9.745297 0.000000 25 C 2.089800 7.649696 5.229678 8.000114 0.000000 26 C 8.956163 3.029969 11.059049 1.403609 9.169467 27 C 7.982788 3.768183 9.669799 1.403615 7.768260 28 C 10.003137 4.411596 12.148169 2.425137 10.004605 29 C 9.138608 4.951274 10.892320 2.425993 8.732680 30 C 10.088228 5.212572 12.075770 2.799653 9.808618 31 C 11.323545 6.617431 13.335116 4.228214 10.894442 32 H 4.797777 4.233793 4.856994 5.688928 5.924564 33 H 3.247341 3.775197 6.101400 4.630905 3.889930 34 H 2.645798 4.497212 5.139904 5.981305 4.132591 35 H 6.304739 4.871478 5.719483 4.864045 6.452099 36 H 5.961826 5.803194 4.323026 6.375242 6.415442 37 H 6.876145 4.697801 5.948923 5.370454 7.496863 38 H 3.671177 5.579683 5.076062 5.536380 3.129337 39 H 4.554641 7.206473 3.375042 7.309904 4.103668 40 H 4.637345 8.530633 2.164082 9.965348 5.932443 41 H 5.520193 9.390004 2.146713 9.746074 5.204366 42 H 1.080769 6.922279 4.803351 8.247452 3.149698 43 H 7.584215 1.081200 9.807876 2.945860 8.443360 44 H 3.135141 8.478641 5.778239 8.578769 1.081214 45 H 9.135234 2.738685 11.322550 2.164548 9.573031 46 H 7.324693 4.028952 8.748532 2.148133 7.000949 47 H 10.886044 5.076698 13.148447 3.409854 10.946972 48 H 9.440871 5.892832 11.027262 3.411061 8.806080 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451564 1.428562 32 H 6.810351 6.134347 8.076461 7.512709 8.386273 33 H 5.731533 4.910581 6.825368 6.149803 7.007761 34 H 7.024381 6.427602 8.244160 7.740449 8.562667 35 H 6.187683 4.660724 7.125542 5.841353 6.979661 36 H 7.661098 6.340268 8.715452 7.574290 8.680281 37 H 6.510426 5.573845 7.606954 6.818111 7.743834 38 H 6.874742 5.163559 7.721820 6.239534 7.448204 39 H 8.703997 6.881462 9.575342 7.946203 9.241384 40 H 11.149890 10.190503 12.375372 11.514561 12.545516 41 H 11.133028 9.363874 12.047849 10.426326 11.729268 42 H 9.279023 8.530704 10.407937 9.744477 10.622109 43 H 2.927625 4.311132 4.259505 5.312234 5.292661 44 H 9.750795 8.196559 10.477645 9.042484 10.155689 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322611 3.301126 0.000000 34 H 9.925602 2.578085 1.778481 0.000000 35 H 8.218925 3.061667 4.289305 4.727588 0.000000 36 H 9.955190 2.501237 4.743046 4.520134 1.775669 37 H 9.049707 2.483912 4.905948 4.855760 1.774302 38 H 8.613368 4.033232 2.566554 3.473931 3.486814 39 H 10.381133 4.310105 4.507685 4.621386 3.490799 40 H 13.895159 4.521083 6.126003 4.662608 6.452903 41 H 12.859386 5.808306 6.570000 6.159637 5.525916 42 H 11.905253 4.726783 3.641133 2.544266 6.711834 43 H 6.626694 5.172364 4.590697 5.262704 5.934195 44 H 11.147183 6.857668 4.779880 5.184206 7.047452 45 H 4.583094 6.842701 5.943331 7.047361 6.647512 46 H 4.597681 5.562926 4.412313 5.915314 3.817400 47 H 2.673674 8.957276 7.720340 9.090135 8.141659 48 H 2.673387 8.041521 6.636403 8.266589 6.066315 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821820 0.000000 39 H 3.133474 4.671947 2.394809 0.000000 40 H 4.961515 6.181009 6.006825 4.954202 0.000000 41 H 4.504950 6.274158 4.731740 2.501128 4.303173 42 H 6.195774 7.016014 4.496749 5.225009 4.233929 43 H 6.849214 5.674952 6.556661 8.261181 9.375910 44 H 7.091616 8.242642 3.648092 4.460365 6.723891 45 H 7.970116 6.712367 7.409521 9.223180 11.207073 46 H 5.513572 4.974448 4.242543 5.853899 9.416110 47 H 9.700370 8.515583 8.757383 10.637749 13.290276 48 H 7.821779 7.237693 6.324392 7.910289 11.839800 41 42 43 44 45 41 H 0.000000 42 H 5.989922 0.000000 43 H 10.432897 7.586888 0.000000 44 H 5.409536 4.166842 9.274826 0.000000 45 H 11.589663 9.337593 2.281330 10.236720 0.000000 46 H 8.334572 7.935240 4.777531 7.400735 4.298856 47 H 13.105014 11.246257 4.716263 11.429169 2.459480 48 H 10.351810 10.135838 6.332071 8.995554 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865711 0.0628061 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935776824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393179446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001203 -0.000002080 -0.000001569 2 9 0.000000781 -0.000001232 0.000000901 3 9 -0.000000863 0.000000843 0.000002628 4 8 -0.000000318 0.000000917 0.000000258 5 7 0.000000143 -0.000000852 0.000002149 6 7 0.000000207 -0.000000252 -0.000001256 7 7 0.000000276 0.000000534 0.000002863 8 7 0.000000735 0.000000021 0.000004072 9 7 -0.000000905 0.000001210 -0.000003347 10 6 -0.000000115 -0.000000118 0.000000892 11 6 0.000000209 -0.000000052 -0.000000677 12 6 0.000000654 -0.000000630 0.000001153 13 6 -0.000000293 0.000000266 0.000000975 14 6 -0.000000420 0.000000469 -0.000001187 15 6 0.000000463 -0.000000337 -0.000000912 16 6 0.000000220 -0.000000456 0.000001694 17 6 -0.000000917 0.000001093 0.000001326 18 6 0.000000445 -0.000000867 -0.000001935 19 6 -0.000000031 -0.000000167 0.000001753 20 6 -0.000001163 0.000001286 0.000002062 21 6 0.000000774 -0.000001107 0.000003207 22 6 0.000001115 -0.000001331 -0.000001814 23 6 -0.000000108 0.000000805 0.000002144 24 6 0.000000285 -0.000000348 -0.000002234 25 6 -0.000000937 -0.000000235 0.000003507 26 6 0.000000763 -0.000000699 -0.000002825 27 6 -0.000000413 0.000000619 -0.000002026 28 6 0.000000171 -0.000000502 -0.000002995 29 6 -0.000000657 0.000000964 -0.000002074 30 6 -0.000000311 0.000000521 -0.000002877 31 6 -0.000000506 0.000000910 -0.000003150 32 1 0.000000475 -0.000000737 -0.000000530 33 1 0.000000480 -0.000000707 0.000000898 34 1 0.000000862 -0.000001432 0.000001068 35 1 -0.000000702 0.000001121 -0.000001328 36 1 -0.000000585 0.000000840 -0.000000884 37 1 -0.000000227 0.000000398 -0.000002093 38 1 -0.000000500 0.000000844 0.000001346 39 1 -0.000001162 0.000001562 0.000001394 40 1 0.000000486 -0.000000681 0.000002037 41 1 -0.000001460 0.000002001 0.000002278 42 1 0.000000898 -0.000001472 0.000003119 43 1 0.000001598 -0.000002042 -0.000002230 44 1 -0.000000553 0.000000700 0.000004229 45 1 0.000001056 -0.000001465 -0.000003004 46 1 -0.000000593 0.000000963 -0.000001438 47 1 0.000000604 -0.000000755 -0.000003543 48 1 -0.000001164 0.000001668 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000088 Search for a local minimum. Step number 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 18 19 27 DE= 3.41D-11 DEPred=-2.80D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00275 0.00334 0.00374 0.00633 Eigenvalues --- 0.00731 0.01024 0.01212 0.01434 0.01530 Eigenvalues --- 0.01816 0.01879 0.01912 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02164 0.02167 0.02169 Eigenvalues --- 0.02180 0.02197 0.02202 0.02204 0.02223 Eigenvalues --- 0.02239 0.02245 0.02255 0.02267 0.02428 Eigenvalues --- 0.02474 0.02512 0.02790 0.03180 0.04061 Eigenvalues --- 0.04916 0.05130 0.05321 0.05612 0.05636 Eigenvalues --- 0.05682 0.05876 0.06206 0.06699 0.06751 Eigenvalues --- 0.07865 0.08336 0.08508 0.09146 0.12716 Eigenvalues --- 0.14139 0.15368 0.15548 0.15946 0.15996 Eigenvalues --- 0.16000 0.16000 0.16005 0.16005 0.16010 Eigenvalues --- 0.16054 0.16094 0.16191 0.16354 0.17113 Eigenvalues --- 0.17468 0.19510 0.20492 0.21582 0.22123 Eigenvalues --- 0.22521 0.22775 0.23136 0.23882 0.24047 Eigenvalues --- 0.24385 0.24627 0.24953 0.24995 0.25045 Eigenvalues --- 0.25289 0.25628 0.25859 0.26527 0.27509 Eigenvalues --- 0.28151 0.28666 0.30073 0.31533 0.32092 Eigenvalues --- 0.33005 0.33657 0.34236 0.34452 0.34458 Eigenvalues --- 0.34537 0.34638 0.34888 0.35152 0.35345 Eigenvalues --- 0.35353 0.35392 0.35437 0.35505 0.35538 Eigenvalues --- 0.35583 0.35891 0.35955 0.36132 0.36300 Eigenvalues --- 0.36982 0.40731 0.41568 0.42327 0.42410 Eigenvalues --- 0.43007 0.44415 0.44856 0.45378 0.46266 Eigenvalues --- 0.46532 0.46554 0.47205 0.47436 0.47663 Eigenvalues --- 0.49012 0.49549 0.49669 0.49968 0.52096 Eigenvalues --- 0.52873 0.53784 0.55372 0.56236 0.61369 Eigenvalues --- 0.64850 0.66818 1.25945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.33314015D-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= 1.44569799D-03 Quartic linear search produced a step of -0.76066. Iteration 1 RMS(Cart)= 0.00005581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 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2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.842144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633127 2.627138 2 9 0 -3.562613 -1.017876 1.751506 3 9 0 -6.953659 -0.906178 -1.480691 4 8 0 -0.769905 0.275543 -1.203638 5 7 0 -2.138736 1.986179 0.763982 6 7 0 1.556312 -1.068448 0.257636 7 7 0 -1.855248 2.696678 -0.349381 8 7 0 -3.726366 3.486139 0.631528 9 7 0 8.613562 0.928122 -1.745822 10 6 0 -1.497813 -0.216170 -0.101794 11 6 0 -0.873095 -1.582569 0.305072 12 6 0 -1.381768 0.793726 1.068033 13 6 0 -2.971744 -0.418646 -0.466323 14 6 0 -0.802283 -2.536257 -0.888864 15 6 0 0.489296 -1.406009 0.914282 16 6 0 -3.934333 -0.803302 0.467793 17 6 0 -3.417793 -0.208307 -1.772192 18 6 0 2.655887 -0.964240 1.077973 19 6 0 -5.274497 -0.973789 0.158923 20 6 0 -4.752361 -0.368217 -2.134175 21 6 0 -3.260858 2.458887 1.325293 22 6 0 2.411823 -1.233734 2.402343 23 6 0 -5.660375 -0.748565 -1.155939 24 6 0 3.943018 -0.572127 0.491626 25 6 0 -2.836131 3.584629 -0.383384 26 6 0 5.139554 -0.645156 1.221754 27 6 0 3.982838 -0.109115 -0.832825 28 6 0 6.342448 -0.258849 0.652494 29 6 0 5.180352 0.278351 -1.413926 30 6 0 6.367807 0.206448 -0.671245 31 6 0 7.605527 0.604021 -1.263506 32 1 0 -1.531107 -2.008903 1.069152 33 1 0 -0.331247 1.063726 1.198433 34 1 0 -1.765287 0.383516 2.000831 35 1 0 -0.133754 -2.135259 -1.652105 36 1 0 -1.794012 -2.674826 -1.327434 37 1 0 -0.424519 -3.511300 -0.570386 38 1 0 -0.985363 1.225209 -1.278110 39 1 0 -2.686368 0.082945 -2.517843 40 1 0 -5.988726 -1.269213 0.918756 41 1 0 -5.088826 -0.202983 -3.151948 42 1 0 -3.686935 2.036015 2.224014 43 1 0 3.095115 -1.209381 3.239906 44 1 0 -2.900639 4.328058 -1.165801 45 1 0 5.137216 -1.017724 2.241083 46 1 0 3.057361 -0.055730 -1.396077 47 1 0 7.264106 -0.319674 1.222204 48 1 0 5.203985 0.638299 -2.437566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545748 4.266735 6.301748 0.000000 5 N 4.998353 3.467993 6.048782 2.944741 0.000000 6 N 2.562173 5.332691 8.687216 3.058254 4.820841 7 N 5.869885 4.596383 6.344622 2.787404 1.350834 8 N 7.094541 4.644062 5.845454 4.734598 2.188148 9 N 9.345254 12.817077 15.677160 9.421746 11.091912 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593757 2.916355 6.358587 2.409020 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110531 6.391154 2.829550 4.997043 15 C 1.749197 4.155666 7.834749 2.983083 4.293725 16 C 5.234936 1.353564 3.594928 3.737805 3.330631 17 C 6.233200 3.618401 3.615846 2.751122 3.589419 18 C 2.536747 6.255100 9.944522 4.298705 5.638437 19 C 6.554622 2.338548 2.347869 4.869162 4.354366 20 C 7.394289 4.115347 2.358422 4.140082 4.557799 21 C 5.883940 3.515764 5.730094 4.167413 1.340777 22 C 1.712540 6.013657 10.143840 5.040279 5.810306 23 C 7.505851 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623680 11.078772 5.079775 6.603547 25 C 7.016620 5.125289 6.190756 3.986497 2.087547 26 C 4.702805 8.726241 12.394238 6.453830 7.752870 27 C 4.966827 8.027356 10.984626 4.782680 6.664361 28 C 6.077176 9.994708 13.481691 7.369964 8.773999 29 C 6.285540 9.388270 12.191874 5.953973 7.824896 30 C 6.759531 10.294753 13.392333 7.157874 8.808439 31 C 8.184085 11.681105 14.638913 8.382085 10.048469 32 H 2.797448 2.361093 6.092763 3.311147 4.052533 33 H 3.241736 3.883386 7.410436 2.565853 2.075255 34 H 3.293178 2.292694 6.379930 3.357240 2.058588 35 H 4.400680 4.958850 6.931892 2.533333 5.181088 36 H 4.822415 3.918329 5.456515 3.125507 5.120334 37 H 3.893447 4.632060 7.088370 3.854929 5.911121 38 H 5.145236 4.566424 6.340695 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331751 3.833090 40 H 6.972798 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762140 5.369354 42 H 5.780648 3.092729 5.749158 4.832920 2.128638 43 H 2.449417 6.824761 11.106477 6.073587 6.613244 44 H 7.958342 6.126002 6.627469 4.578683 3.128731 45 H 4.435367 8.713594 12.651218 6.959363 8.009041 46 H 4.893289 7.393041 10.047434 3.846393 5.986206 47 H 6.780830 10.862113 14.484284 8.413342 9.692284 48 H 7.109436 9.856191 12.292654 6.110773 8.122946 6 7 8 9 10 6 N 0.000000 7 N 5.116970 0.000000 8 N 6.985037 2.255330 0.000000 9 N 7.602955 10.708586 12.824549 0.000000 10 C 3.191120 2.945122 4.383070 10.307868 0.000000 11 C 2.483664 4.439019 5.825764 10.025288 1.556553 12 C 3.571659 2.419602 3.596771 10.384723 1.549791 13 C 4.631377 3.311417 4.125781 11.733296 1.531780 14 C 3.005311 5.365016 6.865210 10.069481 2.546772 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501059 4.152136 4.297600 12.858756 2.570172 17 C 5.440750 3.592336 4.418373 12.084936 2.544919 18 C 1.375819 5.982474 7.793480 6.859209 4.382315 19 C 6.832177 5.042020 4.744578 14.146501 3.860738 20 C 6.783100 4.579556 4.853642 13.434256 3.840023 21 C 6.065238 2.199277 1.324105 12.360293 3.507255 22 C 2.314948 6.420905 7.942943 7.768041 4.753040 23 C 7.360781 5.196079 4.986798 14.384177 4.326845 24 C 2.448970 6.709118 8.678050 5.391744 5.484660 25 C 6.430831 1.323535 1.353612 11.832529 4.039364 26 C 3.734746 7.909714 9.799005 4.832230 6.781626 27 C 2.827977 6.495340 8.631454 4.832498 5.530226 28 C 4.870161 8.771608 10.742736 3.509812 7.876577 29 C 4.212085 7.515399 9.685216 3.509885 6.823791 30 C 5.063464 8.597876 10.693265 2.592093 7.897522 31 C 6.457866 9.732476 11.845233 1.163531 9.213745 32 H 3.327937 4.925424 5.933478 10.929982 2.141521 33 H 2.999024 2.717507 4.209073 9.417889 2.165549 34 H 4.022430 3.298834 3.917536 11.047829 2.202770 35 H 2.764330 5.292281 7.051379 9.268691 2.819046 36 H 4.039500 5.460164 6.747518 11.021519 2.763135 37 H 3.252204 6.374544 7.830130 10.137901 3.497058 38 H 3.752265 1.945368 4.033809 9.614904 1.929741 39 H 5.198974 3.496368 4.752038 11.357763 2.709138 40 H 7.576608 5.867036 5.273912 15.005169 4.724270 41 H 7.518786 5.168989 5.457161 13.820710 4.711580 42 H 6.402809 3.227060 2.154165 12.972635 3.908194 43 H 3.358825 7.255782 8.682404 7.738195 5.766144 44 H 7.142329 2.102566 2.149661 12.019685 4.873401 45 H 4.093838 8.330777 10.071670 5.636196 7.082032 46 H 2.452247 5.727569 7.916752 5.653465 4.738198 47 H 5.836949 9.732979 11.645754 3.491018 8.861993 48 H 4.845888 7.643966 9.863098 3.491092 7.148430 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560773 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403771 5.861122 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851790 5.829124 20 C 4.740600 4.792196 2.440261 4.674861 6.151835 21 C 4.803710 2.523871 3.402009 5.991540 5.400926 22 C 3.912917 4.503589 6.154381 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183458 6.522001 24 C 4.924504 5.527309 6.982489 5.318029 3.578016 25 C 5.570226 3.465678 4.006429 6.469722 6.135867 26 C 6.153942 6.679944 8.288188 6.583038 4.722112 27 C 5.200573 5.762584 6.971107 5.365774 4.115720 28 C 7.344182 7.806670 9.382509 7.655688 5.970252 29 C 6.562179 7.034710 8.236530 6.632468 5.501239 30 C 7.522263 7.964037 9.362689 7.679842 6.298477 31 C 8.895429 9.286740 10.656454 8.982927 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617942 34 H 2.745377 1.088793 2.861092 4.219335 3.076708 35 H 2.163939 4.187558 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703140 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614357 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479467 41 H 5.623756 5.704730 3.426533 5.379607 7.006920 42 H 4.969324 2.862406 3.711438 6.238341 5.568108 43 H 4.949668 5.363949 7.153193 5.830699 3.498211 44 H 6.419495 4.448425 4.798491 7.183218 6.978390 45 H 6.339640 6.866917 8.569958 6.883325 4.849158 46 H 4.546826 5.147745 6.111158 4.615965 3.708904 47 H 8.285534 8.718633 10.374659 8.627658 6.868260 48 H 7.027462 7.462274 8.476172 6.967894 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620364 6.751627 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439586 4.090595 6.840091 4.147098 4.710097 22 C 6.648417 7.243111 1.373371 8.011243 8.523770 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232259 9.085485 25 C 4.602661 4.080868 7.279426 5.197971 4.728868 26 C 9.106530 9.076493 2.508204 10.473302 10.449351 27 C 8.053266 7.460669 2.478545 9.350372 8.835403 28 C 10.292851 10.057036 3.777478 11.649385 11.439943 29 C 9.369542 8.619355 3.758526 10.646388 9.979759 30 C 10.413985 9.856068 4.267156 11.731384 11.230697 31 C 11.753566 11.064909 5.695692 13.054034 12.426613 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612496 5.446813 5.718653 34 H 2.909210 4.161338 4.713268 4.189207 5.156160 35 H 4.551096 3.809524 4.075133 5.572797 4.968537 36 H 3.362501 2.986333 5.339821 4.149284 3.837070 37 H 4.553005 4.616685 4.323599 5.522059 5.572668 38 H 3.982394 2.866322 4.858345 5.029645 4.178772 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347722 4.591196 7.109594 3.980437 5.090116 43 H 7.567209 8.278964 2.219677 8.921791 9.548361 44 H 5.483431 4.605840 7.994869 5.958160 5.140196 45 H 9.245731 9.484182 2.740927 10.617961 10.833674 46 H 7.274383 6.487862 2.665989 8.525298 7.850745 47 H 11.234236 11.094222 4.655314 12.600595 12.476503 48 H 9.696813 8.688758 4.628169 10.915089 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853817 0.000000 23 C 4.711894 8.834996 0.000000 24 C 7.859891 2.536359 9.745295 0.000000 25 C 2.089800 7.649701 5.229701 8.000071 0.000000 26 C 8.956156 3.029972 11.059050 1.403609 9.169466 27 C 7.982684 3.768177 9.669791 1.403615 7.768145 28 C 10.003112 4.411597 12.148170 2.425137 10.004583 29 C 9.138495 4.951269 10.892313 2.425992 8.732554 30 C 10.088153 5.212569 12.075767 2.799652 9.808540 31 C 11.323460 6.617428 13.335113 4.228213 10.894350 32 H 4.797791 4.233791 4.856989 5.688929 5.924572 33 H 3.247336 3.775202 6.101400 4.630867 3.889929 34 H 2.645798 4.497217 5.139895 5.981279 4.132591 35 H 6.304749 4.871474 5.719497 4.864055 6.452101 36 H 5.961846 5.803191 4.323038 6.375252 6.415451 37 H 6.876158 4.697793 5.948930 5.370474 7.496869 38 H 3.671178 5.579696 5.076067 5.536364 3.129336 39 H 4.554650 7.206486 3.375042 7.309910 4.103673 40 H 4.637377 8.530622 2.164082 9.965336 5.932471 41 H 5.520209 9.390012 2.146713 9.746081 5.204381 42 H 1.080769 6.922277 4.803378 8.247409 3.149698 43 H 7.584216 1.081200 9.807875 2.945857 8.443367 44 H 3.135141 8.478646 5.778265 8.578725 1.081214 45 H 9.135270 2.738692 11.322553 2.164547 9.573075 46 H 7.324551 4.028946 8.748520 2.148134 7.000786 47 H 10.886042 5.076700 13.148450 3.409854 10.946976 48 H 9.440722 5.892826 11.027252 3.411061 8.805907 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810346 6.134354 8.076458 7.512715 8.386275 33 H 5.731534 4.910488 6.825354 6.149712 7.007706 34 H 7.024383 6.427537 8.244150 7.740383 8.562626 35 H 6.187669 4.660773 7.125538 5.841401 6.979683 36 H 7.661087 6.340308 8.715449 7.574331 8.680300 37 H 6.510411 5.573915 7.606952 6.818181 7.743870 38 H 6.874750 5.163498 7.721818 6.239473 7.448172 39 H 8.704010 6.881460 9.575354 7.946201 9.241389 40 H 11.149882 10.190483 12.375362 11.514542 12.545501 41 H 11.133038 9.363879 12.047860 10.426333 11.729278 42 H 9.279015 8.530607 10.407910 9.744371 10.622037 43 H 2.927630 4.311121 4.259505 5.312223 5.292654 44 H 9.750794 8.196440 10.477623 9.042351 10.155607 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322551 3.301125 0.000000 34 H 9.925557 2.578088 1.778482 0.000000 35 H 8.218950 3.061666 4.289298 4.727586 0.000000 36 H 9.955213 2.501238 4.743043 4.520136 1.775669 37 H 9.049747 2.483911 4.905943 4.855760 1.774303 38 H 8.613331 4.033232 2.566557 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621380 3.490812 40 H 13.895143 4.521076 6.126002 4.662600 6.452911 41 H 12.859396 5.808303 6.570002 6.159628 5.525935 42 H 11.905171 4.726803 3.641127 2.544267 6.711849 43 H 6.626686 5.172363 4.590706 5.262712 5.934190 44 H 11.147086 6.857675 4.779879 5.184206 7.047454 45 H 4.583095 6.842689 5.943370 7.047393 6.647475 46 H 4.597680 5.562938 4.412179 5.915222 3.817487 47 H 2.673675 8.957271 7.720346 9.090142 8.141642 48 H 2.673386 8.041531 6.636285 8.266501 6.066385 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821819 0.000000 39 H 3.133476 4.671953 2.394812 0.000000 40 H 4.961526 6.181011 6.006830 4.954202 0.000000 41 H 4.504959 6.274167 4.731745 2.501129 4.303173 42 H 6.195802 7.016034 4.496751 5.225019 4.233967 43 H 6.849210 5.674943 6.556676 8.261194 9.375899 44 H 7.091624 8.242646 3.648091 4.460371 6.723920 45 H 7.970083 6.712316 7.409551 9.223195 11.207069 46 H 5.513637 4.974557 4.242444 5.853889 9.416086 47 H 9.700355 8.515563 8.757395 10.637763 13.290270 48 H 7.821838 7.237789 6.324305 7.910281 11.839776 41 42 43 44 45 41 H 0.000000 42 H 5.989940 0.000000 43 H 10.432906 7.586886 0.000000 44 H 5.409554 4.166842 9.274834 0.000000 45 H 11.589673 9.337626 2.281350 10.236766 0.000000 46 H 8.334574 7.935110 4.777517 7.400566 4.298856 47 H 13.105028 11.246252 4.716268 11.429174 2.459481 48 H 10.351814 10.135699 6.332057 8.995368 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935820785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393224335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2259 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001298 -0.000001887 -0.000001360 2 9 0.000000833 -0.000001199 0.000000992 3 9 -0.000000663 0.000000879 0.000002677 4 8 -0.000000458 0.000000846 0.000000582 5 7 0.000000330 -0.000000576 0.000002322 6 7 0.000000286 -0.000000190 -0.000001415 7 7 0.000000116 0.000000409 0.000002746 8 7 0.000000442 -0.000000387 0.000004249 9 7 -0.000000817 0.000001215 -0.000003377 10 6 -0.000000066 0.000000031 0.000000551 11 6 0.000000095 -0.000000199 -0.000000642 12 6 0.000000442 -0.000000737 0.000001196 13 6 -0.000000279 0.000000249 0.000001160 14 6 -0.000000383 0.000000564 -0.000001283 15 6 0.000000425 -0.000000451 -0.000001060 16 6 0.000000192 -0.000000369 0.000001346 17 6 -0.000000818 0.000001104 0.000001468 18 6 0.000000447 -0.000000781 -0.000001868 19 6 0.000000175 -0.000000173 0.000001913 20 6 -0.000000971 0.000001342 0.000001993 21 6 0.000000455 -0.000000940 0.000003103 22 6 0.000001142 -0.000001439 -0.000001934 23 6 -0.000000566 0.000000694 0.000002129 24 6 0.000000276 -0.000000334 -0.000002155 25 6 -0.000000479 -0.000000066 0.000003500 26 6 0.000000535 -0.000000711 -0.000002775 27 6 -0.000000386 0.000000513 -0.000001919 28 6 0.000000297 -0.000000429 -0.000002971 29 6 -0.000000739 0.000000964 -0.000002242 30 6 -0.000000327 0.000000494 -0.000002823 31 6 -0.000000490 0.000000916 -0.000003155 32 1 0.000000525 -0.000000762 -0.000000563 33 1 0.000000563 -0.000000779 0.000000857 34 1 0.000000956 -0.000001352 0.000001112 35 1 -0.000000729 0.000001075 -0.000001312 36 1 -0.000000574 0.000000846 -0.000000876 37 1 -0.000000222 0.000000366 -0.000002064 38 1 -0.000000574 0.000000792 0.000001289 39 1 -0.000001182 0.000001588 0.000001338 40 1 0.000000435 -0.000000677 0.000001979 41 1 -0.000001465 0.000001997 0.000002259 42 1 0.000001039 -0.000001493 0.000003070 43 1 0.000001507 -0.000002104 -0.000002216 44 1 -0.000000557 0.000000717 0.000004211 45 1 0.000001071 -0.000001391 -0.000003042 46 1 -0.000000620 0.000000920 -0.000001431 47 1 0.000000604 -0.000000720 -0.000003557 48 1 -0.000001121 0.000001623 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004249 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000043 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 18 19 28 DE= -7.41D-11 DEPred=-3.84D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00239 0.00365 0.00372 0.00637 Eigenvalues --- 0.00729 0.01028 0.01267 0.01428 0.01530 Eigenvalues --- 0.01813 0.01879 0.01915 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02172 Eigenvalues --- 0.02182 0.02197 0.02202 0.02205 0.02223 Eigenvalues --- 0.02239 0.02245 0.02255 0.02267 0.02427 Eigenvalues --- 0.02481 0.02514 0.02780 0.03166 0.04069 Eigenvalues --- 0.04915 0.05172 0.05346 0.05620 0.05640 Eigenvalues --- 0.05681 0.05880 0.06207 0.06706 0.06738 Eigenvalues --- 0.07864 0.08363 0.08543 0.09157 0.12740 Eigenvalues --- 0.14488 0.15431 0.15636 0.15947 0.15996 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16010 Eigenvalues --- 0.16056 0.16096 0.16209 0.16350 0.17147 Eigenvalues --- 0.17540 0.19454 0.20513 0.21799 0.22128 Eigenvalues --- 0.22560 0.22772 0.23198 0.23913 0.24076 Eigenvalues --- 0.24447 0.24624 0.24950 0.24996 0.25053 Eigenvalues --- 0.25299 0.25624 0.25878 0.26540 0.27489 Eigenvalues --- 0.28125 0.28676 0.30057 0.31708 0.32189 Eigenvalues --- 0.33040 0.33699 0.34239 0.34452 0.34466 Eigenvalues --- 0.34571 0.34645 0.34886 0.35217 0.35345 Eigenvalues --- 0.35353 0.35408 0.35442 0.35508 0.35558 Eigenvalues --- 0.35585 0.35894 0.35959 0.36173 0.36308 Eigenvalues --- 0.36976 0.40921 0.41587 0.42328 0.42508 Eigenvalues --- 0.43004 0.44554 0.44884 0.45407 0.46272 Eigenvalues --- 0.46534 0.46764 0.47285 0.47447 0.47702 Eigenvalues --- 0.49031 0.49553 0.49678 0.50556 0.52127 Eigenvalues --- 0.53023 0.53829 0.55546 0.56270 0.61553 Eigenvalues --- 0.64688 0.67013 1.26002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.18172121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55110 0.44890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 -0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63690 0.00000 -0.00000 0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 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D97 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000024 0.000004 NO Predicted change in Energy=-2.305023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633123 2.627135 2 9 0 -3.562614 -1.017883 1.751502 3 9 0 -6.953656 -0.906179 -1.480699 4 8 0 -0.769904 0.275559 -1.203630 5 7 0 -2.138744 1.986178 0.763996 6 7 0 1.556315 -1.068446 0.257634 7 7 0 -1.855257 2.696685 -0.349362 8 7 0 -3.726384 3.486128 0.631544 9 7 0 8.613571 0.928097 -1.745830 10 6 0 -1.497814 -0.216163 -0.101791 11 6 0 -0.873093 -1.582563 0.305067 12 6 0 -1.381772 0.793727 1.068041 13 6 0 -2.971744 -0.418640 -0.466323 14 6 0 -0.802278 -2.536244 -0.888874 15 6 0 0.489297 -1.406003 0.914279 16 6 0 -3.934332 -0.803304 0.467789 17 6 0 -3.417791 -0.208297 -1.772192 18 6 0 2.655889 -0.964237 1.077971 19 6 0 -5.274495 -0.973793 0.158917 20 6 0 -4.752359 -0.368209 -2.134178 21 6 0 -3.260872 2.458876 1.325306 22 6 0 2.411823 -1.233729 2.402341 23 6 0 -5.660373 -0.748564 -1.155945 24 6 0 3.943022 -0.572129 0.491624 25 6 0 -2.836149 3.584626 -0.383367 26 6 0 5.139552 -0.645120 1.221765 27 6 0 3.982849 -0.109160 -0.832841 28 6 0 6.342447 -0.258819 0.652504 29 6 0 5.180364 0.278300 -1.413945 30 6 0 6.367813 0.206434 -0.671250 31 6 0 7.605535 0.604001 -1.263513 32 1 0 -1.531105 -2.008903 1.069144 33 1 0 -0.331252 1.063730 1.198443 34 1 0 -1.765289 0.383511 2.000838 35 1 0 -0.133750 -2.135239 -1.652113 36 1 0 -1.794007 -2.674812 -1.327445 37 1 0 -0.424513 -3.511287 -0.570402 38 1 0 -0.985364 1.225225 -1.278098 39 1 0 -2.686367 0.082961 -2.517842 40 1 0 -5.988725 -1.269223 0.918747 41 1 0 -5.088822 -0.202971 -3.151950 42 1 0 -3.686948 2.035997 2.224024 43 1 0 3.095114 -1.209377 3.239905 44 1 0 -2.900660 4.328058 -1.165781 45 1 0 5.137209 -1.017651 2.241108 46 1 0 3.057377 -0.055802 -1.396104 47 1 0 7.264100 -0.319614 1.222225 48 1 0 5.204004 0.638214 -2.437596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770987 4.686018 0.000000 4 O 4.545744 4.266734 6.301750 0.000000 5 N 4.998349 3.467990 6.048782 2.944740 0.000000 6 N 2.562173 5.332694 8.687216 3.058257 4.820850 7 N 5.869880 4.596380 6.344621 2.787403 1.350834 8 N 7.094537 4.644054 5.845443 4.734595 2.188148 9 N 9.345255 12.817084 15.677163 9.421752 11.091937 10 C 3.815814 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593752 2.916354 6.358588 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423557 2.826787 14 C 3.952737 4.110530 6.391151 2.829550 4.997041 15 C 1.749197 4.155666 7.834749 2.983082 4.293726 16 C 5.234936 1.353564 3.594927 3.737806 3.330629 17 C 6.233199 3.618401 3.615846 2.751124 3.589420 18 C 2.536747 6.255102 9.944522 4.298705 5.638444 19 C 6.554621 2.338549 2.347869 4.869164 4.354364 20 C 7.394288 4.115347 2.358422 4.140084 4.557799 21 C 5.883935 3.515757 5.730088 4.167410 1.340777 22 C 1.712540 6.013658 10.143840 5.040274 5.810305 23 C 7.505851 3.595327 1.342716 4.996778 4.854571 24 C 3.975753 7.623684 11.078774 5.079777 6.603560 25 C 7.016616 5.125281 6.190746 3.986493 2.087547 26 C 4.702805 8.726240 12.394238 6.453826 7.752863 27 C 4.966829 8.027367 10.984630 4.782694 6.664401 28 C 6.077176 9.994709 13.481691 7.369962 8.773999 29 C 6.285541 9.388281 12.191878 5.953985 7.824936 30 C 6.759532 10.294759 13.392336 7.157878 8.808459 31 C 8.184087 11.681112 14.638916 8.382091 10.048492 32 H 2.797450 2.361093 6.092763 3.311147 4.052532 33 H 3.241732 3.883386 7.410437 2.565850 2.075255 34 H 3.293172 2.292695 6.379933 3.357240 2.058589 35 H 4.400682 4.958849 6.931889 2.533333 5.181088 36 H 4.822417 3.918328 5.456512 3.125509 5.120332 37 H 3.893451 4.632060 7.088366 3.854929 5.911120 38 H 5.145231 4.566423 6.340697 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331754 3.833091 40 H 6.972798 2.577337 2.611558 5.841826 5.044199 41 H 8.346996 5.199734 2.600997 4.762142 5.369355 42 H 5.780644 3.092721 5.749153 4.832918 2.128638 43 H 2.449416 6.824761 11.106476 6.073583 6.613242 44 H 7.958337 6.125994 6.627457 4.578679 3.128731 45 H 4.435366 8.713589 12.651216 6.959353 8.009016 46 H 4.893291 7.393057 10.047441 3.846417 5.986267 47 H 6.780829 10.862111 14.484282 8.413337 9.692272 48 H 7.109438 9.856205 12.292660 6.110791 8.123001 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985045 2.255330 0.000000 9 N 7.602955 10.708613 12.824583 0.000000 10 C 3.191124 2.945121 4.383065 10.307876 0.000000 11 C 2.483664 4.439018 5.825760 10.025288 1.556553 12 C 3.571667 2.419601 3.596771 10.384740 1.549791 13 C 4.631379 3.311415 4.125773 11.733301 1.531780 14 C 3.005307 5.365014 6.865204 10.069471 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152134 4.297590 12.858762 2.570172 17 C 5.440752 3.592336 4.418365 12.084940 2.544920 18 C 1.375819 5.982481 7.793488 6.859209 4.382317 19 C 6.832179 5.042018 4.744567 14.146506 3.860738 20 C 6.783101 4.579556 4.853633 13.434259 3.840023 21 C 6.065246 2.199277 1.324105 12.360322 3.507252 22 C 2.314948 6.420903 7.942944 7.768043 4.753039 23 C 7.360782 5.196078 4.986787 14.384181 4.326846 24 C 2.448970 6.709131 8.678065 5.391745 5.484664 25 C 6.430840 1.323535 1.353612 11.832563 4.039359 26 C 3.734748 7.909706 9.798999 4.832230 6.781624 27 C 2.827974 6.495383 8.631500 4.832498 5.530239 28 C 4.870163 8.771607 10.742739 3.509812 7.876577 29 C 4.212082 7.515443 9.685265 3.509885 6.823804 30 C 5.063464 8.597898 10.693292 2.592093 7.897529 31 C 6.457866 9.732501 11.845264 1.163531 9.213752 32 H 3.327937 4.925422 5.933473 10.929982 2.141521 33 H 2.999034 2.717505 4.209074 9.417909 2.165549 34 H 4.022436 3.298834 3.917536 11.047843 2.202771 35 H 2.764326 5.292280 7.051374 9.268681 2.819046 36 H 4.039498 5.460162 6.747510 11.021510 2.763134 37 H 3.252198 6.374543 7.830124 10.137885 3.497058 38 H 3.752270 1.945368 4.033807 9.614917 1.929741 39 H 5.198976 3.496369 4.752032 11.357767 2.709139 40 H 7.576609 5.867034 5.273901 15.005174 4.724270 41 H 7.518787 5.168989 5.457153 13.820712 4.711580 42 H 6.402817 3.227060 2.154165 12.972662 3.908191 43 H 3.358825 7.255779 8.682405 7.738199 5.766142 44 H 7.142338 2.102566 2.149661 12.019722 4.873396 45 H 4.093843 8.330751 10.071643 5.636196 7.082025 46 H 2.452240 5.727637 7.916820 5.653465 4.738219 47 H 5.836951 9.732966 11.645743 3.491018 8.861989 48 H 4.845884 7.644029 9.863167 3.491092 7.148447 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486769 17 C 3.560773 3.635430 1.395885 3.611163 4.890498 18 C 3.665164 4.403777 5.861124 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851788 5.829124 20 C 4.740599 4.792198 2.440261 4.674858 6.151834 21 C 4.803707 2.523871 3.402004 5.991536 5.400926 22 C 3.912917 4.503587 6.154380 4.781118 2.437235 23 C 5.074265 5.062727 2.795203 5.183456 6.522001 24 C 4.924504 5.527318 6.982492 5.318025 3.578016 25 C 5.570222 3.465677 4.006421 6.469715 6.135867 26 C 6.153944 6.679938 8.288187 6.583046 4.722114 27 C 5.200570 5.762614 6.971117 5.365754 4.115718 28 C 7.344184 7.806669 9.382509 7.655692 5.970253 29 C 6.562177 7.034739 8.236539 6.632448 5.501238 30 C 7.522262 7.964052 9.362694 7.679834 6.298477 31 C 8.895428 9.286756 10.656459 8.982918 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745377 1.088793 2.861094 4.219335 3.076708 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745763 3.881458 2.131143 3.614354 4.907271 40 H 5.161829 5.049957 3.426965 5.636672 6.479468 41 H 5.623755 5.704731 3.426533 5.379604 7.006920 42 H 4.969321 2.862406 3.711433 6.238337 5.568108 43 H 4.949668 5.363947 7.153192 5.830700 3.498211 44 H 6.419490 4.448424 4.798482 7.183211 6.978389 45 H 6.339646 6.866898 8.569954 6.883343 4.849162 46 H 4.546820 5.147791 6.111173 4.615930 3.708901 47 H 8.285537 8.718624 10.374656 8.627667 6.868262 48 H 7.027457 7.462314 8.476184 6.967865 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620366 6.751628 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439579 4.090590 6.840098 4.147091 4.710092 22 C 6.648417 7.243110 1.373371 8.011243 8.523769 23 C 2.370385 2.387640 8.613775 1.388702 1.387840 24 C 7.880782 7.709657 1.467740 9.232261 9.085486 25 C 4.602652 4.080859 7.279434 5.197960 4.728858 26 C 9.106529 9.076492 2.508205 10.473302 10.449351 27 C 8.053275 7.460676 2.478545 9.350380 8.835408 28 C 10.292851 10.057035 3.777479 11.649385 11.439943 29 C 9.369551 8.619362 3.758526 10.646395 9.979765 30 C 10.413990 9.856071 4.267157 11.731388 11.230699 31 C 11.753572 11.064913 5.695692 13.054039 12.426616 32 H 2.755104 3.856807 4.315359 3.989102 4.830075 33 H 4.123331 4.468719 3.612503 5.446813 5.718653 34 H 2.909212 4.161340 4.713272 4.189209 5.156163 35 H 4.551095 3.809521 4.075132 5.572795 4.968534 36 H 3.362499 2.986330 5.339820 4.149281 3.837066 37 H 4.553004 4.616683 4.323595 5.522057 5.572664 38 H 3.982395 2.866325 4.858347 5.029646 4.178774 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347715 4.591193 7.109601 3.980429 5.090111 43 H 7.567208 8.278962 2.219678 8.921791 9.548359 44 H 5.483421 4.605830 7.994877 5.958149 5.140185 45 H 9.245727 9.484179 2.740928 10.617958 10.833672 46 H 7.274397 6.487873 2.665989 8.525309 7.850753 47 H 11.234234 11.094220 4.655314 12.600593 12.476501 48 H 9.696826 8.688768 4.628169 10.915099 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853817 0.000000 23 C 4.711888 8.834995 0.000000 24 C 7.859905 2.536360 9.745297 0.000000 25 C 2.089800 7.649701 5.229690 8.000086 0.000000 26 C 8.956151 3.029970 11.059050 1.403609 9.169461 27 C 7.982725 3.768180 9.669797 1.403615 7.768193 28 C 10.003113 4.411596 12.148170 2.425137 10.004585 29 C 9.138538 4.951271 10.892319 2.425992 8.732604 30 C 10.088177 5.212570 12.075770 2.799652 9.808567 31 C 11.323487 6.617430 13.335116 4.228214 10.894382 32 H 4.797787 4.233792 4.856988 5.688929 5.924567 33 H 3.247337 3.775202 6.101400 4.630880 3.889929 34 H 2.645799 4.497215 5.139898 5.981287 4.132591 35 H 6.304745 4.871475 5.719494 4.864051 6.452095 36 H 5.961839 5.803192 4.323034 6.375248 6.415443 37 H 6.876154 4.697795 5.948927 5.370466 7.496863 38 H 3.671177 5.579692 5.076069 5.536369 3.129332 39 H 4.554648 7.206484 3.375042 7.309912 4.103667 40 H 4.637370 8.530623 2.164082 9.965338 5.932461 41 H 5.520204 9.390011 2.146713 9.746082 5.204372 42 H 1.080769 6.922277 4.803372 8.247422 3.149698 43 H 7.584216 1.081200 9.807875 2.945858 8.443367 44 H 3.135141 8.478646 5.778253 8.578741 1.081214 45 H 9.135245 2.738688 11.322551 2.164548 9.573049 46 H 7.324612 4.028949 8.748529 2.148133 7.000857 47 H 10.886031 5.076698 13.148449 3.409854 10.946965 48 H 9.440782 5.892829 11.027260 3.411061 8.805979 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810349 6.134351 8.076460 7.512712 8.386274 33 H 5.731528 4.910525 6.825353 6.149747 7.007724 34 H 7.024377 6.427562 8.244148 7.740408 8.562638 35 H 6.187677 4.660750 7.125542 5.841379 6.979675 36 H 7.661094 6.340289 8.715453 7.574313 8.680293 37 H 6.510422 5.573884 7.606957 6.818151 7.743857 38 H 6.874744 5.163524 7.721815 6.239497 7.448182 39 H 8.704009 6.881466 9.575353 7.946207 9.241392 40 H 11.149882 10.190491 12.375363 11.514549 12.545505 41 H 11.133037 9.363882 12.047860 10.426336 11.729279 42 H 9.279009 8.530646 10.407912 9.744411 10.622059 43 H 2.927627 4.311127 4.259504 5.312228 5.292657 44 H 9.750789 8.196490 10.477625 9.042404 10.155636 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322570 3.301126 0.000000 34 H 9.925571 2.578088 1.778482 0.000000 35 H 8.218941 3.061666 4.289299 4.727586 0.000000 36 H 9.955204 2.501238 4.743043 4.520136 1.775669 37 H 9.049733 2.483912 4.905945 4.855760 1.774302 38 H 8.613343 4.033232 2.566554 3.473929 3.486811 39 H 10.381140 4.310103 4.507688 4.621383 3.490809 40 H 13.895148 4.521075 6.126002 4.662602 6.452909 41 H 12.859398 5.808303 6.570002 6.159631 5.525931 42 H 11.905196 4.726798 3.641128 2.544267 6.711845 43 H 6.626689 5.172364 4.590705 5.262709 5.934192 44 H 11.147120 6.857670 4.779880 5.184206 7.047447 45 H 4.583095 6.842696 5.943346 7.047373 6.647495 46 H 4.597680 5.562932 4.412237 5.915261 3.817445 47 H 2.673675 8.957274 7.720336 9.090132 8.141653 48 H 2.673386 8.041526 6.636332 8.266536 6.066354 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821819 0.000000 39 H 3.133474 4.671950 2.394816 0.000000 40 H 4.961523 6.181009 6.006831 4.954202 0.000000 41 H 4.504955 6.274164 4.731748 2.501128 4.303173 42 H 6.195795 7.016029 4.496750 5.225018 4.233959 43 H 6.849211 5.674945 6.556671 8.261193 9.375899 44 H 7.091614 8.242640 3.648088 4.460363 6.723909 45 H 7.970101 6.712343 7.409534 9.223193 11.207066 46 H 5.513606 4.974506 4.242489 5.853900 9.416097 47 H 9.700365 8.515577 8.757385 10.637761 13.290268 48 H 7.821812 7.237746 6.324341 7.910290 11.839786 41 42 43 44 45 41 H 0.000000 42 H 5.989936 0.000000 43 H 10.432904 7.586886 0.000000 44 H 5.409542 4.166842 9.274835 0.000000 45 H 11.589672 9.337602 2.281338 10.236739 0.000000 46 H 8.334579 7.935167 4.777524 7.400640 4.298856 47 H 13.105026 11.246242 4.716265 11.429163 2.459480 48 H 10.351819 10.135755 6.332064 8.995445 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934795899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392199203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3409 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 593. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001157 -0.000001520 -0.000001485 2 9 0.000000813 -0.000001193 0.000001055 3 9 -0.000000668 0.000000893 0.000002682 4 8 -0.000000658 0.000000614 0.000000513 5 7 0.000000481 -0.000000426 0.000002359 6 7 0.000000019 -0.000000095 -0.000001347 7 7 -0.000000483 -0.000000012 0.000002563 8 7 0.000000058 -0.000000494 0.000003781 9 7 -0.000000814 0.000001216 -0.000003382 10 6 0.000000039 -0.000000006 0.000000716 11 6 0.000000240 -0.000000195 -0.000000577 12 6 0.000000540 -0.000000686 0.000001182 13 6 -0.000000064 0.000000303 0.000000977 14 6 -0.000000375 0.000000519 -0.000001274 15 6 0.000000445 -0.000000818 -0.000001108 16 6 0.000000209 -0.000000386 0.000001432 17 6 -0.000000829 0.000001138 0.000001474 18 6 0.000000538 -0.000000606 -0.000001849 19 6 0.000000026 -0.000000166 0.000001796 20 6 -0.000001035 0.000001311 0.000002048 21 6 0.000000717 -0.000000992 0.000003168 22 6 0.000001191 -0.000001742 -0.000001865 23 6 -0.000000431 0.000000697 0.000002138 24 6 0.000000235 -0.000000265 -0.000002206 25 6 0.000000044 0.000000461 0.000003990 26 6 0.000000656 -0.000000757 -0.000002785 27 6 -0.000000369 0.000000590 -0.000001956 28 6 0.000000309 -0.000000371 -0.000003116 29 6 -0.000000614 0.000000952 -0.000002156 30 6 -0.000000290 0.000000502 -0.000002828 31 6 -0.000000645 0.000000872 -0.000003081 32 1 0.000000574 -0.000000724 -0.000000593 33 1 0.000000532 -0.000000832 0.000000893 34 1 0.000000917 -0.000001341 0.000001083 35 1 -0.000000742 0.000001065 -0.000001308 36 1 -0.000000582 0.000000831 -0.000000891 37 1 -0.000000223 0.000000357 -0.000002087 38 1 -0.000000637 0.000000865 0.000001282 39 1 -0.000001120 0.000001628 0.000001348 40 1 0.000000464 -0.000000680 0.000001998 41 1 -0.000001448 0.000001998 0.000002271 42 1 0.000000995 -0.000001490 0.000003123 43 1 0.000001569 -0.000002118 -0.000002196 44 1 -0.000000590 0.000000721 0.000004211 45 1 0.000001059 -0.000001452 -0.000003020 46 1 -0.000000640 0.000000941 -0.000001429 47 1 0.000000575 -0.000000756 -0.000003567 48 1 -0.000001143 0.000001645 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004211 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000045 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 18 19 29 DE= 2.82D-11 DEPred=-2.31D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00260 0.00340 0.00370 0.00627 Eigenvalues --- 0.00729 0.01024 0.01209 0.01426 0.01531 Eigenvalues --- 0.01812 0.01884 0.01913 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02161 0.02166 0.02169 Eigenvalues --- 0.02181 0.02197 0.02203 0.02204 0.02223 Eigenvalues --- 0.02241 0.02245 0.02255 0.02267 0.02426 Eigenvalues --- 0.02478 0.02512 0.02784 0.03238 0.04060 Eigenvalues --- 0.04913 0.05137 0.05321 0.05608 0.05635 Eigenvalues --- 0.05681 0.05868 0.06187 0.06698 0.06761 Eigenvalues --- 0.07862 0.08397 0.08492 0.09143 0.12691 Eigenvalues --- 0.13864 0.15324 0.15560 0.15951 0.15996 Eigenvalues --- 0.16000 0.16000 0.16005 0.16005 0.16010 Eigenvalues --- 0.16058 0.16098 0.16198 0.16348 0.17144 Eigenvalues --- 0.17465 0.19479 0.20482 0.21583 0.22122 Eigenvalues --- 0.22497 0.22767 0.23088 0.23876 0.24076 Eigenvalues --- 0.24383 0.24642 0.24958 0.24997 0.25056 Eigenvalues --- 0.25290 0.25632 0.25846 0.26551 0.27466 Eigenvalues --- 0.28107 0.28705 0.30104 0.31525 0.32097 Eigenvalues --- 0.33039 0.33628 0.34240 0.34446 0.34452 Eigenvalues --- 0.34495 0.34651 0.34894 0.35132 0.35344 Eigenvalues --- 0.35354 0.35400 0.35444 0.35507 0.35540 Eigenvalues --- 0.35586 0.35891 0.35953 0.36129 0.36291 Eigenvalues --- 0.36981 0.40530 0.41570 0.42295 0.42336 Eigenvalues --- 0.43001 0.44387 0.44837 0.45382 0.46260 Eigenvalues --- 0.46535 0.46574 0.47216 0.47444 0.47637 Eigenvalues --- 0.49009 0.49556 0.49633 0.49707 0.52099 Eigenvalues --- 0.52877 0.53759 0.55326 0.56266 0.61383 Eigenvalues --- 0.64466 0.67028 1.25879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.80560456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38004755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 D11 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D102 0.02246 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.524214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633126 2.627140 2 9 0 -3.562615 -1.017875 1.751506 3 9 0 -6.953657 -0.906179 -1.480694 4 8 0 -0.769905 0.275545 -1.203635 5 7 0 -2.138738 1.986180 0.763984 6 7 0 1.556312 -1.068447 0.257637 7 7 0 -1.855248 2.696681 -0.349378 8 7 0 -3.726372 3.486135 0.631525 9 7 0 8.613563 0.928119 -1.745825 10 6 0 -1.497813 -0.216169 -0.101792 11 6 0 -0.873095 -1.582567 0.305074 12 6 0 -1.381769 0.793728 1.068035 13 6 0 -2.971744 -0.418644 -0.466322 14 6 0 -0.802282 -2.536255 -0.888862 15 6 0 0.489296 -1.406007 0.914284 16 6 0 -3.934333 -0.803302 0.467793 17 6 0 -3.417791 -0.208306 -1.772192 18 6 0 2.655888 -0.964240 1.077973 19 6 0 -5.274497 -0.973789 0.158921 20 6 0 -4.752359 -0.368217 -2.134176 21 6 0 -3.260865 2.458884 1.325291 22 6 0 2.411825 -1.233735 2.402343 23 6 0 -5.660374 -0.748566 -1.155942 24 6 0 3.943019 -0.572128 0.491626 25 6 0 -2.836134 3.584628 -0.383384 26 6 0 5.139556 -0.645157 1.221753 27 6 0 3.982838 -0.109117 -0.832825 28 6 0 6.342450 -0.258850 0.652493 29 6 0 5.180352 0.278350 -1.413928 30 6 0 6.367808 0.206446 -0.671247 31 6 0 7.605528 0.604018 -1.263509 32 1 0 -1.531106 -2.008902 1.069154 33 1 0 -0.331249 1.063728 1.198436 34 1 0 -1.765288 0.383518 2.000833 35 1 0 -0.133755 -2.135255 -1.652104 36 1 0 -1.794012 -2.674824 -1.327431 37 1 0 -0.424517 -3.511297 -0.570385 38 1 0 -0.985362 1.225212 -1.278107 39 1 0 -2.686366 0.082946 -2.517842 40 1 0 -5.988727 -1.269213 0.918754 41 1 0 -5.088823 -0.202983 -3.151949 42 1 0 -3.686943 2.036010 2.224010 43 1 0 3.095118 -1.209383 3.239905 44 1 0 -2.900641 4.328057 -1.165801 45 1 0 5.137218 -1.017724 2.241082 46 1 0 3.057361 -0.055731 -1.396077 47 1 0 7.264108 -0.319675 1.222202 48 1 0 5.203986 0.638296 -2.437568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545748 4.266735 6.301748 0.000000 5 N 4.998355 3.467992 6.048782 2.944741 0.000000 6 N 2.562173 5.332693 8.687215 3.058254 4.820843 7 N 5.869885 4.596383 6.344624 2.787404 1.350834 8 N 7.094543 4.644058 5.845447 4.734595 2.188148 9 N 9.345254 12.817080 15.677158 9.421746 11.091917 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593758 2.916355 6.358588 2.409020 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110531 6.391152 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983083 4.293726 16 C 5.234938 1.353564 3.594928 3.737805 3.330630 17 C 6.233200 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255102 9.944522 4.298705 5.638440 19 C 6.554624 2.338549 2.347869 4.869162 4.354366 20 C 7.394290 4.115347 2.358422 4.140082 4.557799 21 C 5.883942 3.515759 5.730088 4.167410 1.340777 22 C 1.712540 6.013661 10.143842 5.040278 5.810309 23 C 7.505853 3.595327 1.342717 4.996775 4.854572 24 C 3.975753 7.623682 11.078772 5.079775 6.603551 25 C 7.016621 5.125287 6.190754 3.986495 2.087547 26 C 4.702805 8.726244 12.394238 6.453830 7.752873 27 C 4.966827 8.027358 10.984625 4.782681 6.664365 28 C 6.077176 9.994711 13.481690 7.369964 8.774003 29 C 6.285540 9.388272 12.191872 5.953973 7.824901 30 C 6.759531 10.294756 13.392332 7.157874 8.808443 31 C 8.184086 11.681107 14.638912 8.382085 10.048473 32 H 2.797449 2.361094 6.092764 3.311147 4.052533 33 H 3.241737 3.883386 7.410436 2.565852 2.075255 34 H 3.293179 2.292694 6.379931 3.357240 2.058589 35 H 4.400680 4.958849 6.931889 2.533332 5.181088 36 H 4.822415 3.918328 5.456513 3.125508 5.120333 37 H 3.893446 4.632061 7.088369 3.854928 5.911121 38 H 5.145235 4.566424 6.340695 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331750 3.833090 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762139 5.369354 42 H 5.780652 3.092722 5.749150 4.832918 2.128638 43 H 2.449417 6.824764 11.106479 6.073587 6.613248 44 H 7.958342 6.126000 6.627467 4.578682 3.128731 45 H 4.435367 8.713597 12.651218 6.959362 8.009045 46 H 4.893289 7.393043 10.047433 3.846394 5.986210 47 H 6.780830 10.862116 14.484283 8.413342 9.692287 48 H 7.109436 9.856193 12.292652 6.110773 8.122950 6 7 8 9 10 6 N 0.000000 7 N 5.116971 0.000000 8 N 6.985038 2.255330 0.000000 9 N 7.602955 10.708589 12.824556 0.000000 10 C 3.191120 2.945123 4.383067 10.307869 0.000000 11 C 2.483664 4.439019 5.825762 10.025288 1.556553 12 C 3.571661 2.419601 3.596771 10.384726 1.549791 13 C 4.631377 3.311418 4.125776 11.733296 1.531780 14 C 3.005310 5.365016 6.865206 10.069479 2.546771 15 C 1.297557 4.891397 6.464121 8.861605 2.529175 16 C 5.501059 4.152137 4.297595 12.858757 2.570172 17 C 5.440749 3.592338 4.418367 12.084934 2.544919 18 C 1.375819 5.982476 7.793484 6.859209 4.382316 19 C 6.832178 5.042021 4.744572 14.146502 3.860738 20 C 6.783099 4.579558 4.853635 13.434254 3.840023 21 C 6.065240 2.199277 1.324105 12.360300 3.507252 22 C 2.314948 6.420907 7.942949 7.768041 4.753041 23 C 7.360780 5.196080 4.986791 14.384176 4.326845 24 C 2.448970 6.709120 8.678055 5.391744 5.484661 25 C 6.430832 1.323535 1.353612 11.832534 4.039363 26 C 3.734746 7.909716 9.799011 4.832230 6.781627 27 C 2.827977 6.495342 8.631459 4.832498 5.530227 28 C 4.870161 8.771610 10.742743 3.509812 7.876578 29 C 4.212085 7.515402 9.685221 3.509885 6.823792 30 C 5.063464 8.597878 10.693271 2.592093 7.897523 31 C 6.457866 9.732479 11.845240 1.163531 9.213746 32 H 3.327937 4.925424 5.933476 10.929982 2.141521 33 H 2.999026 2.717505 4.209074 9.417894 2.165549 34 H 4.022432 3.298834 3.917536 11.047832 2.202771 35 H 2.764330 5.292281 7.051375 9.268690 2.819046 36 H 4.039500 5.460165 6.747514 11.021519 2.763135 37 H 3.252203 6.374545 7.830127 10.137898 3.497058 38 H 3.752265 1.945369 4.033807 9.614905 1.929741 39 H 5.198972 3.496370 4.752033 11.357761 2.709138 40 H 7.576608 5.867037 5.273906 15.005170 4.724269 41 H 7.518785 5.168991 5.457154 13.820707 4.711580 42 H 6.402812 3.227060 2.154165 12.972643 3.908190 43 H 3.358825 7.255784 8.682411 7.738195 5.766145 44 H 7.142330 2.102566 2.149661 12.019689 4.873400 45 H 4.093838 8.330778 10.071676 5.636196 7.082033 46 H 2.452247 5.727572 7.916756 5.653465 4.738199 47 H 5.836949 9.732980 11.645761 3.491018 8.861993 48 H 4.845888 7.643969 9.863103 3.491092 7.148431 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403774 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674859 6.151834 21 C 4.803708 2.523871 3.402005 5.991537 5.400927 22 C 3.912917 4.503592 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183456 6.522001 24 C 4.924504 5.527312 6.982490 5.318028 3.578016 25 C 5.570225 3.465678 4.006427 6.469720 6.135867 26 C 6.153942 6.679947 8.288189 6.583038 4.722112 27 C 5.200573 5.762587 6.971108 5.365773 4.115720 28 C 7.344182 7.806674 9.382509 7.655687 5.970252 29 C 6.562179 7.034713 8.236530 6.632466 5.501239 30 C 7.522263 7.964041 9.362689 7.679841 6.298477 31 C 8.895429 9.286743 10.656454 8.982925 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745378 1.088794 2.861093 4.219336 3.076709 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161830 5.049957 3.426965 5.636673 6.479469 41 H 5.623755 5.704730 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568109 43 H 4.949668 5.363953 7.153195 5.830698 3.498211 44 H 6.419494 4.448425 4.798490 7.183216 6.978389 45 H 6.339640 6.866920 8.569959 6.883324 4.849158 46 H 4.546826 5.147748 6.111158 4.615963 3.708904 47 H 8.285534 8.718636 10.374659 8.627657 6.868260 48 H 7.027462 7.462277 8.476171 6.967892 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751626 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439581 4.090590 6.840095 4.147092 4.710092 22 C 6.648419 7.243112 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613774 1.388701 1.387840 24 C 7.880780 7.709654 1.467740 9.232260 9.085484 25 C 4.602659 4.080866 7.279428 5.197968 4.728866 26 C 9.106532 9.076493 2.508204 10.473304 10.449351 27 C 8.053267 7.460668 2.478545 9.350373 8.835402 28 C 10.292852 10.057035 3.777478 11.649386 11.439942 29 C 9.369543 8.619354 3.758526 10.646388 9.979758 30 C 10.413986 9.856066 4.267156 11.731385 11.230695 31 C 11.753568 11.064908 5.695692 13.054034 12.426611 32 H 2.755105 3.856808 4.315359 3.989104 4.830076 33 H 4.123331 4.468719 3.612499 5.446813 5.718653 34 H 2.909211 4.161339 4.713271 4.189208 5.156162 35 H 4.551095 3.809521 4.075133 5.572795 4.968534 36 H 3.362499 2.986333 5.339821 4.149282 3.837068 37 H 4.553005 4.616684 4.323597 5.522059 5.572666 38 H 3.982394 2.866322 4.858345 5.029645 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347714 4.591190 7.109600 3.980428 5.090108 43 H 7.567211 8.278964 2.219677 8.921794 9.548361 44 H 5.483429 4.605839 7.994870 5.958159 5.140195 45 H 9.245733 9.484182 2.740927 10.617962 10.833674 46 H 7.274384 6.487861 2.665989 8.525298 7.850743 47 H 11.234238 11.094222 4.655314 12.600596 12.476502 48 H 9.696814 8.688757 4.628169 10.915089 10.011689 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711888 8.834997 0.000000 24 C 7.859896 2.536359 9.745295 0.000000 25 C 2.089800 7.649704 5.229698 8.000074 0.000000 26 C 8.956162 3.029972 11.059051 1.403609 9.169470 27 C 7.982689 3.768177 9.669790 1.403615 7.768149 28 C 10.003118 4.411597 12.148170 2.425137 10.004587 29 C 9.138500 4.951269 10.892312 2.425992 8.732557 30 C 10.088160 5.212569 12.075766 2.799652 9.808544 31 C 11.323467 6.617428 13.335112 4.228213 10.894355 32 H 4.797789 4.233791 4.856989 5.688929 5.924571 33 H 3.247337 3.775206 6.101400 4.630872 3.889929 34 H 2.645799 4.497220 5.139896 5.981282 4.132591 35 H 6.304745 4.871474 5.719494 4.864055 6.452098 36 H 5.961841 5.803190 4.323036 6.375251 6.415449 37 H 6.876155 4.697791 5.948929 5.370471 7.496867 38 H 3.671177 5.579696 5.076067 5.536364 3.129334 39 H 4.554646 7.206485 3.375042 7.309909 4.103671 40 H 4.637371 8.530625 2.164082 9.965337 5.932468 41 H 5.520203 9.390012 2.146713 9.746080 5.204379 42 H 1.080769 6.922283 4.803370 8.247416 3.149698 43 H 7.584223 1.081200 9.807877 2.945857 8.443371 44 H 3.135141 8.478648 5.778263 8.578728 1.081214 45 H 9.135276 2.738692 11.322553 2.164547 9.573078 46 H 7.324555 4.028946 8.748519 2.148134 7.000789 47 H 10.886049 5.076700 13.148450 3.409854 10.946980 48 H 9.440727 5.892826 11.027251 3.411061 8.805911 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810346 6.134354 8.076458 7.512715 8.386275 33 H 5.731538 4.910492 6.825358 6.149716 7.007710 34 H 7.024386 6.427540 8.244154 7.740386 8.562629 35 H 6.187669 4.660772 7.125537 5.841400 6.979682 36 H 7.661086 6.340307 8.715448 7.574330 8.680299 37 H 6.510409 5.573912 7.606950 6.818178 7.743867 38 H 6.874750 5.163499 7.721818 6.239474 7.448172 39 H 8.704008 6.881458 9.575352 7.946199 9.241387 40 H 11.149884 10.190484 12.375364 11.514542 12.545502 41 H 11.133037 9.363876 12.047858 10.426330 11.729275 42 H 9.279022 8.530613 10.407919 9.744378 10.622045 43 H 2.927630 4.311122 4.259505 5.312223 5.292654 44 H 9.750797 8.196443 10.477626 9.042354 10.155610 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322555 3.301125 0.000000 34 H 9.925560 2.578088 1.778482 0.000000 35 H 8.218949 3.061666 4.289298 4.727586 0.000000 36 H 9.955212 2.501238 4.743043 4.520136 1.775669 37 H 9.049744 2.483912 4.905944 4.855761 1.774302 38 H 8.613332 4.033232 2.566556 3.473929 3.486811 39 H 10.381134 4.310104 4.507687 4.621380 3.490809 40 H 13.895144 4.521077 6.126002 4.662601 6.452909 41 H 12.859393 5.808304 6.570002 6.159629 5.525931 42 H 11.905179 4.726800 3.641129 2.544267 6.711845 43 H 6.626686 5.172363 4.590710 5.262716 5.934190 44 H 11.147090 6.857674 4.779879 5.184206 7.047451 45 H 4.583095 6.842690 5.943373 7.047396 6.647475 46 H 4.597680 5.562938 4.412184 5.915225 3.817485 47 H 2.673675 8.957271 7.720350 9.090145 8.141642 48 H 2.673386 8.041531 6.636289 8.266504 6.066384 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821818 0.000000 39 H 3.133476 4.671952 2.394813 0.000000 40 H 4.961524 6.181011 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731745 2.501129 4.303173 42 H 6.195795 7.016030 4.496750 5.225014 4.233958 43 H 6.849210 5.674941 6.556676 8.261194 9.375903 44 H 7.091622 8.242645 3.648090 4.460370 6.723918 45 H 7.970083 6.712314 7.409551 9.223194 11.207071 46 H 5.513636 4.974554 4.242445 5.853887 9.416087 47 H 9.700355 8.515561 8.757395 10.637761 13.290272 48 H 7.821837 7.237786 6.324306 7.910279 11.839776 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432906 7.586894 0.000000 44 H 5.409552 4.166842 9.274838 0.000000 45 H 11.589672 9.337634 2.281349 10.236768 0.000000 46 H 8.334571 7.935115 4.777518 7.400569 4.298856 47 H 13.105026 11.246261 4.716268 11.429177 2.459481 48 H 10.351811 10.135706 6.332057 8.995371 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935917743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393321138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2644. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001295 -0.000001929 -0.000001325 2 9 0.000000843 -0.000001210 0.000000996 3 9 -0.000000618 0.000000876 0.000002688 4 8 -0.000000446 0.000000843 0.000000622 5 7 0.000000317 -0.000000720 0.000002285 6 7 0.000000307 -0.000000192 -0.000001431 7 7 0.000000146 0.000000414 0.000002733 8 7 0.000000509 -0.000000450 0.000004270 9 7 -0.000000746 0.000001243 -0.000003419 10 6 -0.000000051 0.000000045 0.000000483 11 6 0.000000056 -0.000000146 -0.000000659 12 6 0.000000479 -0.000000722 0.000001196 13 6 -0.000000314 0.000000252 0.000001203 14 6 -0.000000378 0.000000516 -0.000001317 15 6 0.000000484 -0.000000449 -0.000001039 16 6 0.000000157 -0.000000370 0.000001308 17 6 -0.000000836 0.000001099 0.000001460 18 6 0.000000373 -0.000000832 -0.000001878 19 6 0.000000254 -0.000000179 0.000001963 20 6 -0.000000942 0.000001351 0.000001998 21 6 0.000000424 -0.000000808 0.000003118 22 6 0.000001130 -0.000001389 -0.000001914 23 6 -0.000000658 0.000000705 0.000002100 24 6 0.000000282 -0.000000326 -0.000002129 25 6 -0.000000573 -0.000000020 0.000003523 26 6 0.000000640 -0.000000738 -0.000002765 27 6 -0.000000356 0.000000604 -0.000002046 28 6 0.000000298 -0.000000359 -0.000003125 29 6 -0.000000568 0.000000933 -0.000002134 30 6 -0.000000196 0.000000549 -0.000002922 31 6 -0.000000871 0.000000782 -0.000002954 32 1 0.000000521 -0.000000746 -0.000000568 33 1 0.000000575 -0.000000780 0.000000877 34 1 0.000000934 -0.000001367 0.000001104 35 1 -0.000000729 0.000001076 -0.000001303 36 1 -0.000000570 0.000000849 -0.000000867 37 1 -0.000000225 0.000000372 -0.000002055 38 1 -0.000000579 0.000000791 0.000001306 39 1 -0.000001177 0.000001591 0.000001342 40 1 0.000000428 -0.000000683 0.000001974 41 1 -0.000001474 0.000002004 0.000002246 42 1 0.000001057 -0.000001487 0.000003031 43 1 0.000001504 -0.000002095 -0.000002211 44 1 -0.000000546 0.000000706 0.000004218 45 1 0.000001057 -0.000001389 -0.000003029 46 1 -0.000000632 0.000000899 -0.000001421 47 1 0.000000562 -0.000000722 -0.000003548 48 1 -0.000001149 0.000001605 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004270 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000056 Search for a local minimum. Step number 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 18 19 30 DE= 1.55D-11 DEPred=-7.52D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00098 0.00237 0.00368 0.00385 0.00637 Eigenvalues --- 0.00722 0.01030 0.01252 0.01425 0.01530 Eigenvalues --- 0.01813 0.01886 0.01916 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02167 0.02171 Eigenvalues --- 0.02182 0.02197 0.02203 0.02207 0.02223 Eigenvalues --- 0.02240 0.02245 0.02255 0.02268 0.02425 Eigenvalues --- 0.02482 0.02513 0.02792 0.03329 0.04072 Eigenvalues --- 0.04909 0.05134 0.05333 0.05617 0.05639 Eigenvalues --- 0.05680 0.05876 0.06227 0.06705 0.06760 Eigenvalues --- 0.07866 0.08409 0.08538 0.09160 0.12726 Eigenvalues --- 0.14350 0.15356 0.15566 0.15951 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16010 Eigenvalues --- 0.16059 0.16102 0.16224 0.16348 0.17139 Eigenvalues --- 0.17501 0.19463 0.20518 0.21767 0.22111 Eigenvalues --- 0.22556 0.22765 0.23143 0.23885 0.24074 Eigenvalues --- 0.24418 0.24631 0.24955 0.24997 0.25060 Eigenvalues --- 0.25295 0.25618 0.25875 0.26556 0.27490 Eigenvalues --- 0.28103 0.28689 0.30109 0.31725 0.32167 Eigenvalues --- 0.33050 0.33698 0.34235 0.34452 0.34463 Eigenvalues --- 0.34573 0.34653 0.34892 0.35207 0.35344 Eigenvalues --- 0.35356 0.35406 0.35452 0.35508 0.35557 Eigenvalues --- 0.35588 0.35894 0.35967 0.36187 0.36298 Eigenvalues --- 0.36998 0.40677 0.41572 0.42325 0.42592 Eigenvalues --- 0.43044 0.44513 0.44858 0.45426 0.46239 Eigenvalues --- 0.46538 0.46758 0.47284 0.47449 0.47700 Eigenvalues --- 0.49039 0.49576 0.49706 0.50534 0.52111 Eigenvalues --- 0.52961 0.53801 0.55376 0.56296 0.61619 Eigenvalues --- 0.64357 0.67086 1.25862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.42743014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24182 0.75818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 0.00000 -0.00000 2.26709 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 -0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 -0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.833705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633123 2.627137 2 9 0 -3.562616 -1.017883 1.751502 3 9 0 -6.953655 -0.906177 -1.480701 4 8 0 -0.769904 0.275554 -1.203630 5 7 0 -2.138743 1.986178 0.763994 6 7 0 1.556314 -1.068446 0.257636 7 7 0 -1.855254 2.696683 -0.349366 8 7 0 -3.726380 3.486131 0.631539 9 7 0 8.613568 0.928103 -1.745831 10 6 0 -1.497813 -0.216165 -0.101790 11 6 0 -0.873093 -1.582565 0.305071 12 6 0 -1.381773 0.793726 1.068041 13 6 0 -2.971743 -0.418642 -0.466323 14 6 0 -0.802279 -2.536248 -0.888869 15 6 0 0.489297 -1.406005 0.914281 16 6 0 -3.934333 -0.803305 0.467789 17 6 0 -3.417790 -0.208299 -1.772192 18 6 0 2.655889 -0.964238 1.077972 19 6 0 -5.274496 -0.973793 0.158916 20 6 0 -4.752357 -0.368209 -2.134179 21 6 0 -3.260871 2.458878 1.325302 22 6 0 2.411825 -1.233731 2.402342 23 6 0 -5.660372 -0.748564 -1.155947 24 6 0 3.943021 -0.572128 0.491624 25 6 0 -2.836143 3.584629 -0.383369 26 6 0 5.139553 -0.645128 1.221762 27 6 0 3.982846 -0.109150 -0.832838 28 6 0 6.342448 -0.258825 0.652500 29 6 0 5.180360 0.278313 -1.413941 30 6 0 6.367811 0.206438 -0.671251 31 6 0 7.605532 0.604006 -1.263514 32 1 0 -1.531105 -2.008903 1.069148 33 1 0 -0.331253 1.063728 1.198444 34 1 0 -1.765292 0.383512 2.000837 35 1 0 -0.133752 -2.135245 -1.652109 36 1 0 -1.794009 -2.674817 -1.327439 37 1 0 -0.424513 -3.511291 -0.570395 38 1 0 -0.985364 1.225220 -1.278099 39 1 0 -2.686364 0.082958 -2.517841 40 1 0 -5.988727 -1.269221 0.918746 41 1 0 -5.088820 -0.202972 -3.151951 42 1 0 -3.686948 2.036001 2.224020 43 1 0 3.095117 -1.209381 3.239905 44 1 0 -2.900651 4.328060 -1.165784 45 1 0 5.137212 -1.017668 2.241101 46 1 0 3.057372 -0.055785 -1.396098 47 1 0 7.264102 -0.319628 1.222218 48 1 0 5.203998 0.638234 -2.437590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545744 4.266735 6.301748 0.000000 5 N 4.998351 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058255 4.820848 7 N 5.869881 4.596382 6.344621 2.787404 1.350834 8 N 7.094539 4.644058 5.845445 4.734596 2.188148 9 N 9.345254 12.817084 15.677159 9.421749 11.091931 10 C 3.815815 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593754 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826788 14 C 3.952736 4.110529 6.391152 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983082 4.293727 16 C 5.234938 1.353564 3.594927 3.737805 3.330630 17 C 6.233200 3.618401 3.615846 2.751122 3.589419 18 C 2.536747 6.255104 9.944522 4.298704 5.638443 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883938 3.515760 5.730088 4.167411 1.340777 22 C 1.712540 6.013662 10.143842 5.040275 5.810308 23 C 7.505853 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623685 11.078773 5.079775 6.603558 25 C 7.016617 5.125286 6.190750 3.986495 2.087547 26 C 4.702805 8.726243 12.394238 6.453826 7.752865 27 C 4.966828 8.027366 10.984627 4.782689 6.664392 28 C 6.077177 9.994711 13.481690 7.369961 8.774000 29 C 6.285541 9.388279 12.191874 5.953981 7.824927 30 C 6.759532 10.294760 13.392333 7.157876 8.808455 31 C 8.184086 11.681112 14.638912 8.382088 10.048487 32 H 2.797449 2.361094 6.092765 3.311147 4.052532 33 H 3.241732 3.883386 7.410436 2.565852 2.075255 34 H 3.293176 2.292695 6.379931 3.357240 2.058589 35 H 4.400682 4.958848 6.931888 2.533333 5.181088 36 H 4.822416 3.918326 5.456512 3.125509 5.120333 37 H 3.893450 4.632060 7.088368 3.854929 5.911120 38 H 5.145232 4.566424 6.340694 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331751 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762140 5.369353 42 H 5.780648 3.092724 5.749152 4.832919 2.128638 43 H 2.449417 6.824765 11.106479 6.073584 6.613246 44 H 7.958338 6.125999 6.627462 4.578681 3.128731 45 H 4.435367 8.713593 12.651217 6.959354 8.009024 46 H 4.893291 7.393054 10.047437 3.846410 5.986253 47 H 6.780830 10.862114 14.484282 8.413337 9.692276 48 H 7.109437 9.856203 12.292655 6.110785 8.122988 6 7 8 9 10 6 N 0.000000 7 N 5.116976 0.000000 8 N 6.985043 2.255330 0.000000 9 N 7.602955 10.708605 12.824575 0.000000 10 C 3.191122 2.945122 4.383067 10.307873 0.000000 11 C 2.483664 4.439019 5.825762 10.025287 1.556553 12 C 3.571665 2.419602 3.596771 10.384737 1.549791 13 C 4.631378 3.311416 4.125776 11.733298 1.531780 14 C 3.005308 5.365016 6.865206 10.069473 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501061 4.152135 4.297594 12.858760 2.570172 17 C 5.440750 3.592335 4.418366 12.084935 2.544919 18 C 1.375819 5.982479 7.793488 6.859209 4.382317 19 C 6.832179 5.042019 4.744571 14.146504 3.860738 20 C 6.783099 4.579556 4.853634 13.434254 3.840023 21 C 6.065245 2.199277 1.324105 12.360316 3.507253 22 C 2.314948 6.420905 7.942947 7.768042 4.753040 23 C 7.360781 5.196078 4.986790 14.384177 4.326845 24 C 2.448970 6.709127 8.678062 5.391745 5.484663 25 C 6.430837 1.323535 1.353612 11.832553 4.039362 26 C 3.734748 7.909707 9.799002 4.832230 6.781624 27 C 2.827974 6.495372 8.631489 4.832498 5.530236 28 C 4.870162 8.771607 10.742739 3.509812 7.876577 29 C 4.212083 7.515432 9.685253 3.509885 6.823800 30 C 5.063464 8.597892 10.693285 2.592093 7.897527 31 C 6.457866 9.732494 11.845257 1.163531 9.213749 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999032 2.717506 4.209074 9.417906 2.165549 34 H 4.022437 3.298834 3.917536 11.047843 2.202771 35 H 2.764328 5.292281 7.051375 9.268683 2.819046 36 H 4.039499 5.460164 6.747513 11.021512 2.763135 37 H 3.252200 6.374544 7.830126 10.137888 3.497058 38 H 3.752268 1.945369 4.033808 9.614912 1.929741 39 H 5.198973 3.496368 4.752032 11.357761 2.709138 40 H 7.576609 5.867035 5.273905 15.005173 4.724270 41 H 7.518785 5.168988 5.457153 13.820707 4.711580 42 H 6.402816 3.227060 2.154165 12.972658 3.908191 43 H 3.358825 7.255782 8.682409 7.738198 5.766144 44 H 7.142334 2.102566 2.149661 12.019709 4.873399 45 H 4.093842 8.330756 10.071651 5.636196 7.082027 46 H 2.452242 5.727620 7.916803 5.653465 4.738213 47 H 5.836951 9.732968 11.645746 3.491018 8.861990 48 H 4.845885 7.644013 9.863150 3.491092 7.148442 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403777 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400927 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527318 6.982491 5.318026 3.578016 25 C 5.570224 3.465678 4.006425 6.469719 6.135867 26 C 6.153944 6.679941 8.288187 6.583044 4.722114 27 C 5.200570 5.762608 6.971114 5.365759 4.115719 28 C 7.344183 7.806671 9.382508 7.655690 5.970253 29 C 6.562177 7.034734 8.236536 6.632453 5.501238 30 C 7.522262 7.964050 9.362692 7.679836 6.298477 31 C 8.895428 9.286753 10.656457 8.982919 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745378 1.088794 2.861093 4.219335 3.076710 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703140 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161830 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711433 6.238338 5.568110 43 H 4.949668 5.363951 7.153194 5.830699 3.498211 44 H 6.419493 4.448425 4.798487 7.183215 6.978390 45 H 6.339644 6.866904 8.569955 6.883339 4.849161 46 H 4.546821 5.147781 6.111168 4.615938 3.708901 47 H 8.285537 8.718628 10.374657 8.627665 6.868262 48 H 7.027458 7.462305 8.476179 6.967872 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751626 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090590 6.840098 4.147092 4.710092 22 C 6.648420 7.243111 1.373371 8.011246 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709654 1.467740 9.232261 9.085484 25 C 4.602657 4.080863 7.279431 5.197966 4.728862 26 C 9.106531 9.076491 2.508205 10.473303 10.449350 27 C 8.053273 7.460672 2.478545 9.350377 8.835404 28 C 10.292852 10.057033 3.777479 11.649386 11.439941 29 C 9.369549 8.619357 3.758526 10.646392 9.979760 30 C 10.413989 9.856067 4.267157 11.731387 11.230696 31 C 11.753571 11.064909 5.695692 13.054037 12.426612 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468719 3.612503 5.446813 5.718653 34 H 2.909211 4.161338 4.713274 4.189208 5.156161 35 H 4.551094 3.809521 4.075132 5.572794 4.968533 36 H 3.362498 2.986333 5.339820 4.149280 3.837068 37 H 4.553005 4.616685 4.323595 5.522058 5.572666 38 H 3.982394 2.866322 4.858346 5.029645 4.178771 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347716 4.591192 7.109603 3.980430 5.090110 43 H 7.567211 8.278963 2.219678 8.921794 9.548361 44 H 5.483427 4.605835 7.994874 5.958155 5.140190 45 H 9.245729 9.484179 2.740928 10.617960 10.833672 46 H 7.274393 6.487867 2.665989 8.525305 7.850748 47 H 11.234236 11.094219 4.655314 12.600594 12.476500 48 H 9.696822 8.688762 4.628169 10.915095 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711888 8.834997 0.000000 24 C 7.859903 2.536360 9.745295 0.000000 25 C 2.089800 7.649702 5.229695 8.000082 0.000000 26 C 8.956154 3.029971 11.059050 1.403609 9.169461 27 C 7.982716 3.768180 9.669793 1.403615 7.768180 28 C 10.003114 4.411596 12.148169 2.425137 10.004583 29 C 9.138528 4.951271 10.892315 2.425992 8.732590 30 C 10.088172 5.212570 12.075767 2.799652 9.808558 31 C 11.323481 6.617429 13.335113 4.228213 10.894372 32 H 4.797788 4.233791 4.856990 5.688928 5.924570 33 H 3.247337 3.775204 6.101400 4.630878 3.889929 34 H 2.645798 4.497220 5.139896 5.981288 4.132591 35 H 6.304746 4.871474 5.719493 4.864052 6.452098 36 H 5.961841 5.803191 4.323035 6.375249 6.415448 37 H 6.876155 4.697793 5.948929 5.370467 7.496867 38 H 3.671177 5.579694 5.076067 5.536367 3.129334 39 H 4.554646 7.206484 3.375042 7.309909 4.103669 40 H 4.637372 8.530626 2.164082 9.965339 5.932466 41 H 5.520203 9.390011 2.146713 9.746080 5.204375 42 H 1.080769 6.922282 4.803372 8.247422 3.149698 43 H 7.584221 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478647 5.778258 8.578735 1.081214 45 H 9.135253 2.738689 11.322552 2.164548 9.573054 46 H 7.324598 4.028949 8.748524 2.148134 7.000839 47 H 10.886035 5.076699 13.148448 3.409854 10.946966 48 H 9.440768 5.892828 11.027255 3.411061 8.805959 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731531 4.910519 6.825355 6.149741 7.007722 34 H 7.024382 6.427559 8.244152 7.740405 8.562638 35 H 6.187675 4.660756 7.125541 5.841384 6.979676 36 H 7.661092 6.340294 8.715451 7.574317 8.680295 37 H 6.510419 5.573890 7.606955 6.818158 7.743859 38 H 6.874744 5.163517 7.721815 6.239490 7.448179 39 H 8.704006 6.881461 9.575350 7.946201 9.241387 40 H 11.149884 10.190489 12.375364 11.514547 12.545505 41 H 11.133035 9.363878 12.047857 10.426331 11.729275 42 H 9.279014 8.530638 10.407915 9.744403 10.622057 43 H 2.927628 4.311126 4.259504 5.312227 5.292656 44 H 9.750788 8.196476 10.477622 9.042388 10.155626 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322568 3.301125 0.000000 34 H 9.925570 2.578088 1.778482 0.000000 35 H 8.218942 3.061666 4.289300 4.727586 0.000000 36 H 9.955206 2.501238 4.743044 4.520135 1.775669 37 H 9.049735 2.483912 4.905944 4.855760 1.774302 38 H 8.613339 4.033232 2.566556 3.473929 3.486811 39 H 10.381135 4.310104 4.507687 4.621380 3.490809 40 H 13.895147 4.521077 6.126002 4.662601 6.452908 41 H 12.859393 5.808305 6.570002 6.159629 5.525930 42 H 11.905193 4.726800 3.641128 2.544267 6.711846 43 H 6.626688 5.172364 4.590707 5.262715 5.934191 44 H 11.147108 6.857673 4.779880 5.184206 7.047451 45 H 4.583095 6.842694 5.943353 7.047382 6.647490 46 H 4.597680 5.562933 4.412226 5.915254 3.817455 47 H 2.673675 8.957273 7.720340 9.090138 8.141650 48 H 2.673386 8.041527 6.636323 8.266530 6.066361 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671953 2.394812 0.000000 40 H 4.961522 6.181010 6.006830 4.954202 0.000000 41 H 4.504958 6.274166 4.731745 2.501129 4.303173 42 H 6.195796 7.016031 4.496751 5.225016 4.233960 43 H 6.849210 5.674943 6.556674 8.261193 9.375904 44 H 7.091620 8.242643 3.648090 4.460366 6.723915 45 H 7.970096 6.712336 7.409538 9.223191 11.207069 46 H 5.513613 4.974518 4.242477 5.853893 9.416094 47 H 9.700362 8.515573 8.757387 10.637758 13.290270 48 H 7.821818 7.237756 6.324331 7.910283 11.839783 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432905 7.586892 0.000000 44 H 5.409547 4.166842 9.274836 0.000000 45 H 11.589671 9.337611 2.281341 10.236743 0.000000 46 H 8.334574 7.935155 4.777523 7.400621 4.298856 47 H 13.105024 11.246248 4.716266 11.429163 2.459481 48 H 10.351813 10.135743 6.332062 8.995423 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934201663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391605121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2521 2077. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1444 408. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001272 -0.000001817 -0.000001440 2 9 0.000000844 -0.000001204 0.000001013 3 9 -0.000000658 0.000000880 0.000002677 4 8 -0.000000530 0.000000830 0.000000581 5 7 0.000000346 -0.000000558 0.000002217 6 7 0.000000102 -0.000000220 -0.000001429 7 7 -0.000000077 0.000000288 0.000002774 8 7 0.000000301 -0.000000380 0.000004163 9 7 -0.000000791 0.000001225 -0.000003386 10 6 -0.000000032 0.000000035 0.000000559 11 6 0.000000189 -0.000000196 -0.000000575 12 6 0.000000477 -0.000000720 0.000001201 13 6 -0.000000248 0.000000250 0.000001170 14 6 -0.000000378 0.000000565 -0.000001268 15 6 0.000000418 -0.000000526 -0.000001083 16 6 0.000000217 -0.000000362 0.000001313 17 6 -0.000000835 0.000001103 0.000001467 18 6 0.000000564 -0.000000737 -0.000001830 19 6 0.000000127 -0.000000175 0.000001874 20 6 -0.000000969 0.000001340 0.000002004 21 6 0.000000578 -0.000000963 0.000003187 22 6 0.000001112 -0.000001490 -0.000001866 23 6 -0.000000556 0.000000697 0.000002153 24 6 0.000000257 -0.000000303 -0.000002187 25 6 -0.000000263 0.000000039 0.000003545 26 6 0.000000607 -0.000000768 -0.000002769 27 6 -0.000000369 0.000000590 -0.000001941 28 6 0.000000320 -0.000000375 -0.000003114 29 6 -0.000000628 0.000000966 -0.000002185 30 6 -0.000000274 0.000000507 -0.000002833 31 6 -0.000000667 0.000000862 -0.000003078 32 1 0.000000521 -0.000000734 -0.000000588 33 1 0.000000540 -0.000000789 0.000000874 34 1 0.000000947 -0.000001346 0.000001099 35 1 -0.000000740 0.000001063 -0.000001308 36 1 -0.000000579 0.000000839 -0.000000885 37 1 -0.000000222 0.000000361 -0.000002072 38 1 -0.000000563 0.000000789 0.000001297 39 1 -0.000001174 0.000001594 0.000001337 40 1 0.000000445 -0.000000678 0.000001985 41 1 -0.000001460 0.000002000 0.000002261 42 1 0.000001023 -0.000001502 0.000003071 43 1 0.000001535 -0.000002097 -0.000002202 44 1 -0.000000578 0.000000731 0.000004211 45 1 0.000001060 -0.000001433 -0.000003034 46 1 -0.000000646 0.000000933 -0.000001428 47 1 0.000000577 -0.000000749 -0.000003562 48 1 -0.000001141 0.000001638 -0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004211 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000022 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 18 19 31 DE= -2.73D-12 DEPred=-1.83D-11 R= 1.49D-01 Trust test= 1.49D-01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00252 0.00345 0.00368 0.00626 Eigenvalues --- 0.00725 0.01024 0.01204 0.01427 0.01530 Eigenvalues --- 0.01812 0.01887 0.01913 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02160 0.02167 0.02169 Eigenvalues --- 0.02182 0.02197 0.02203 0.02205 0.02222 Eigenvalues --- 0.02242 0.02245 0.02255 0.02268 0.02427 Eigenvalues --- 0.02481 0.02513 0.02779 0.03278 0.04062 Eigenvalues --- 0.04904 0.05109 0.05329 0.05608 0.05640 Eigenvalues --- 0.05681 0.05885 0.06211 0.06699 0.06781 Eigenvalues --- 0.07866 0.08416 0.08491 0.09146 0.12680 Eigenvalues --- 0.13793 0.15284 0.15551 0.15952 0.15996 Eigenvalues --- 0.16000 0.16000 0.16005 0.16005 0.16011 Eigenvalues --- 0.16061 0.16102 0.16204 0.16344 0.17150 Eigenvalues --- 0.17459 0.19471 0.20499 0.21621 0.22119 Eigenvalues --- 0.22496 0.22759 0.23081 0.23871 0.24093 Eigenvalues --- 0.24366 0.24632 0.24955 0.24998 0.25061 Eigenvalues --- 0.25306 0.25608 0.25841 0.26568 0.27443 Eigenvalues --- 0.28101 0.28698 0.30104 0.31621 0.32104 Eigenvalues --- 0.33012 0.33658 0.34234 0.34443 0.34452 Eigenvalues --- 0.34503 0.34658 0.34895 0.35146 0.35344 Eigenvalues --- 0.35356 0.35391 0.35450 0.35506 0.35546 Eigenvalues --- 0.35587 0.35892 0.35956 0.36134 0.36291 Eigenvalues --- 0.36915 0.40694 0.41583 0.42317 0.42365 Eigenvalues --- 0.43011 0.44450 0.44865 0.45387 0.46181 Eigenvalues --- 0.46479 0.46545 0.47182 0.47445 0.47640 Eigenvalues --- 0.49026 0.49396 0.49559 0.49706 0.52094 Eigenvalues --- 0.52883 0.53738 0.55174 0.56283 0.61395 Eigenvalues --- 0.64175 0.67041 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.91476870D-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= 1.32815780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 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D102 0.02247 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.560083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633127 2.627138 2 9 0 -3.562614 -1.017880 1.751504 3 9 0 -6.953657 -0.906179 -1.480696 4 8 0 -0.769904 0.275550 -1.203632 5 7 0 -2.138740 1.986179 0.763988 6 7 0 1.556313 -1.068447 0.257637 7 7 0 -1.855250 2.696682 -0.349373 8 7 0 -3.726375 3.486133 0.631530 9 7 0 8.613565 0.928112 -1.745827 10 6 0 -1.497813 -0.216166 -0.101791 11 6 0 -0.873094 -1.582565 0.305072 12 6 0 -1.381771 0.793727 1.068038 13 6 0 -2.971744 -0.418643 -0.466322 14 6 0 -0.802281 -2.536251 -0.888866 15 6 0 0.489296 -1.406005 0.914283 16 6 0 -3.934333 -0.803304 0.467792 17 6 0 -3.417791 -0.208302 -1.772192 18 6 0 2.655889 -0.964239 1.077973 19 6 0 -5.274496 -0.973792 0.158920 20 6 0 -4.752359 -0.368213 -2.134177 21 6 0 -3.260867 2.458882 1.325295 22 6 0 2.411825 -1.233733 2.402343 23 6 0 -5.660374 -0.748565 -1.155943 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836138 3.584627 -0.383380 26 6 0 5.139554 -0.645145 1.221757 27 6 0 3.982842 -0.109131 -0.832830 28 6 0 6.342449 -0.258840 0.652496 29 6 0 5.180356 0.278334 -1.413933 30 6 0 6.367809 0.206442 -0.671248 31 6 0 7.605530 0.604013 -1.263511 32 1 0 -1.531106 -2.008902 1.069151 33 1 0 -0.331250 1.063729 1.198440 34 1 0 -1.765290 0.383515 2.000835 35 1 0 -0.133753 -2.135250 -1.652107 36 1 0 -1.794010 -2.674820 -1.327435 37 1 0 -0.424516 -3.511293 -0.570390 38 1 0 -0.985361 1.225217 -1.278103 39 1 0 -2.686367 0.082953 -2.517842 40 1 0 -5.988726 -1.269219 0.918751 41 1 0 -5.088823 -0.202978 -3.151949 42 1 0 -3.686945 2.036008 2.224014 43 1 0 3.095117 -1.209381 3.239906 44 1 0 -2.900646 4.328056 -1.165797 45 1 0 5.137215 -1.017701 2.241090 46 1 0 3.057366 -0.055754 -1.396086 47 1 0 7.264105 -0.319656 1.222209 48 1 0 5.203991 0.638271 -2.437577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998355 3.467994 6.048782 2.944740 0.000000 6 N 2.562173 5.332693 8.687215 3.058255 4.820845 7 N 5.869885 4.596384 6.344624 2.787402 1.350834 8 N 7.094543 4.644061 5.845447 4.734595 2.188148 9 N 9.345254 12.817081 15.677159 9.421747 11.091923 10 C 3.815817 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593758 2.916355 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423557 2.826788 14 C 3.952734 4.110528 6.391152 2.829550 4.997042 15 C 1.749197 4.155666 7.834749 2.983082 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330631 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298704 5.638442 19 C 6.554624 2.338549 2.347869 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140084 4.557798 21 C 5.883942 3.515762 5.730089 4.167410 1.340777 22 C 1.712540 6.013660 10.143841 5.040277 5.810308 23 C 7.505853 3.595327 1.342716 4.996777 4.854572 24 C 3.975753 7.623682 11.078773 5.079775 6.603554 25 C 7.016621 5.125287 6.190751 3.986493 2.087547 26 C 4.702805 8.726242 12.394238 6.453828 7.752870 27 C 4.966828 8.027360 10.984626 4.782684 6.664377 28 C 6.077176 9.994710 13.481691 7.369963 8.774002 29 C 6.285540 9.388274 12.191874 5.953976 7.824912 30 C 6.759532 10.294756 13.392333 7.157874 8.808448 31 C 8.184086 11.681108 14.638912 8.382086 10.048479 32 H 2.797449 2.361092 6.092764 3.311147 4.052532 33 H 3.241737 3.883386 7.410437 2.565852 2.075255 34 H 3.293180 2.292695 6.379931 3.357240 2.058589 35 H 4.400681 4.958848 6.931889 2.533332 5.181087 36 H 4.822415 3.918326 5.456513 3.125509 5.120332 37 H 3.893446 4.632058 7.088368 3.854928 5.911120 38 H 5.145234 4.566425 6.340697 0.976644 2.465660 39 H 6.426916 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762141 5.369354 42 H 5.780653 3.092726 5.749152 4.832918 2.128638 43 H 2.449417 6.824763 11.106478 6.073585 6.613247 44 H 7.958342 6.126001 6.627464 4.578679 3.128731 45 H 4.435367 8.713594 12.651218 6.959359 8.009036 46 H 4.893290 7.393047 10.047435 3.846400 5.986228 47 H 6.780830 10.862114 14.484283 8.413340 9.692283 48 H 7.109436 9.856196 12.292654 6.110778 8.122966 6 7 8 9 10 6 N 0.000000 7 N 5.116973 0.000000 8 N 6.985040 2.255330 0.000000 9 N 7.602955 10.708595 12.824564 0.000000 10 C 3.191122 2.945122 4.383067 10.307871 0.000000 11 C 2.483664 4.439018 5.825761 10.025288 1.556553 12 C 3.571663 2.419601 3.596771 10.384731 1.549791 13 C 4.631377 3.311417 4.125776 11.733297 1.531780 14 C 3.005309 5.365015 6.865205 10.069476 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501059 4.152137 4.297596 12.858758 2.570172 17 C 5.440750 3.592336 4.418365 12.084936 2.544919 18 C 1.375819 5.982477 7.793486 6.859209 4.382316 19 C 6.832178 5.042022 4.744573 14.146503 3.860738 20 C 6.783100 4.579558 4.853634 13.434255 3.840023 21 C 6.065242 2.199277 1.324105 12.360307 3.507252 22 C 2.314948 6.420905 7.942948 7.768042 4.753041 23 C 7.360781 5.196080 4.986791 14.384177 4.326846 24 C 2.448970 6.709123 8.678058 5.391744 5.484662 25 C 6.430834 1.323535 1.353612 11.832542 4.039361 26 C 3.734747 7.909712 9.799007 4.832229 6.781626 27 C 2.827976 6.495354 8.631472 4.832498 5.530231 28 C 4.870162 8.771609 10.742741 3.509812 7.876578 29 C 4.212084 7.515414 9.685234 3.509885 6.823796 30 C 5.063464 8.597883 10.693277 2.592093 7.897525 31 C 6.457866 9.732485 11.845247 1.163531 9.213747 32 H 3.327937 4.925423 5.933475 10.929982 2.141521 33 H 2.999030 2.717505 4.209074 9.417899 2.165549 34 H 4.022435 3.298834 3.917536 11.047837 2.202771 35 H 2.764328 5.292280 7.051374 9.268686 2.819046 36 H 4.039499 5.460164 6.747512 11.021515 2.763135 37 H 3.252201 6.374543 7.830126 10.137893 3.497058 38 H 3.752265 1.945367 4.033807 9.614907 1.929741 39 H 5.198974 3.496368 4.752031 11.357762 2.709138 40 H 7.576608 5.867038 5.273908 15.005171 4.724270 41 H 7.518786 5.168990 5.457153 13.820709 4.711580 42 H 6.402814 3.227060 2.154165 12.972649 3.908191 43 H 3.358825 7.255782 8.682410 7.738196 5.766144 44 H 7.142331 2.102566 2.149661 12.019697 4.873398 45 H 4.093840 8.330769 10.071666 5.636196 7.082031 46 H 2.452245 5.727591 7.916775 5.653465 4.738205 47 H 5.836950 9.732975 11.645754 3.491018 8.861992 48 H 4.845886 7.643987 9.863122 3.491092 7.148436 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905641 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489371 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486769 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403776 5.861124 4.277688 2.217222 19 C 4.445706 4.370804 2.449854 4.851787 5.829124 20 C 4.740600 4.792197 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402005 5.991536 5.400927 22 C 3.912917 4.503591 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183456 6.522001 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006424 6.469717 6.135866 26 C 6.153943 6.679945 8.288189 6.583040 4.722113 27 C 5.200572 5.762597 6.971110 5.365766 4.115719 28 C 7.344182 7.806673 9.382509 7.655688 5.970252 29 C 6.562178 7.034722 8.236533 6.632460 5.501239 30 C 7.522263 7.964045 9.362691 7.679838 6.298477 31 C 8.895428 9.286747 10.656455 8.982922 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617944 34 H 2.745378 1.088794 2.861093 4.219336 3.076710 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418201 2.703142 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479468 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969323 2.862406 3.711433 6.238338 5.568110 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798487 7.183213 6.978389 45 H 6.339642 6.866914 8.569957 6.883330 4.849160 46 H 4.546824 5.147762 6.111163 4.615952 3.708903 47 H 8.285535 8.718633 10.374658 8.627660 6.868261 48 H 7.027460 7.462289 8.476175 6.967883 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439582 4.090589 6.840097 4.147094 4.710091 22 C 6.648419 7.243112 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602658 4.080861 7.279430 5.197967 4.728862 26 C 9.106531 9.076493 2.508205 10.473303 10.449351 27 C 8.053269 7.460670 2.478545 9.350375 8.835404 28 C 10.292852 10.057035 3.777478 11.649385 11.439942 29 C 9.369545 8.619356 3.758526 10.646390 9.979760 30 C 10.413987 9.856068 4.267157 11.731386 11.230696 31 C 11.753568 11.064909 5.695692 13.054035 12.426613 32 H 2.755104 3.856808 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909211 4.161338 4.713273 4.189208 5.156161 35 H 4.551094 3.809521 4.075132 5.572794 4.968534 36 H 3.362498 2.986333 5.339820 4.149280 3.837069 37 H 4.553004 4.616685 4.323596 5.522057 5.572666 38 H 3.982396 2.866325 4.858345 5.029647 4.178774 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347717 4.591191 7.109601 3.980430 5.090109 43 H 7.567210 8.278964 2.219678 8.921793 9.548361 44 H 5.483427 4.605834 7.994872 5.958157 5.140190 45 H 9.245731 9.484182 2.740927 10.617961 10.833674 46 H 7.274388 6.487865 2.665989 8.525301 7.850746 47 H 11.234237 11.094221 4.655314 12.600595 12.476502 48 H 9.696817 8.688760 4.628169 10.915092 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711889 8.834997 0.000000 24 C 7.859899 2.536360 9.745295 0.000000 25 C 2.089800 7.649703 5.229695 8.000077 0.000000 26 C 8.956159 3.029972 11.059051 1.403609 9.169466 27 C 7.982700 3.768178 9.669792 1.403615 7.768162 28 C 10.003117 4.411597 12.148170 2.425137 10.004586 29 C 9.138512 4.951270 10.892314 2.425992 8.732571 30 C 10.088165 5.212569 12.075767 2.799652 9.808550 31 C 11.323472 6.617429 13.335113 4.228213 10.894362 32 H 4.797789 4.233791 4.856989 5.688929 5.924569 33 H 3.247337 3.775205 6.101400 4.630875 3.889929 34 H 2.645799 4.497220 5.139896 5.981285 4.132591 35 H 6.304745 4.871474 5.719494 4.864053 6.452096 36 H 5.961841 5.803191 4.323035 6.375250 6.415446 37 H 6.876155 4.697792 5.948928 5.370469 7.496865 38 H 3.671176 5.579694 5.076069 5.536364 3.129332 39 H 4.554645 7.206485 3.375042 7.309910 4.103667 40 H 4.637373 8.530624 2.164082 9.965337 5.932468 41 H 5.520203 9.390012 2.146713 9.746081 5.204374 42 H 1.080769 6.922283 4.803371 8.247419 3.149698 43 H 7.584222 1.081200 9.807877 2.945858 8.443370 44 H 3.135141 8.478648 5.778259 8.578731 1.081214 45 H 9.135267 2.738691 11.322553 2.164548 9.573068 46 H 7.324573 4.028947 8.748522 2.148134 7.000810 47 H 10.886043 5.076700 13.148449 3.409854 10.946975 48 H 9.440744 5.892827 11.027253 3.411061 8.805931 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076459 7.512714 8.386275 33 H 5.731536 4.910504 6.825358 6.149727 7.007716 34 H 7.024385 6.427548 8.244154 7.740394 8.562633 35 H 6.187671 4.660764 7.125539 5.841393 6.979679 36 H 7.661089 6.340301 8.715449 7.574324 8.680297 37 H 6.510413 5.573902 7.606952 6.818169 7.743863 38 H 6.874747 5.163506 7.721816 6.239480 7.448174 39 H 8.704009 6.881461 9.575353 7.946201 9.241389 40 H 11.149883 10.190486 12.375364 11.514544 12.545503 41 H 11.133037 9.363878 12.047859 10.426332 11.729277 42 H 9.279019 8.530624 10.407917 9.744388 10.622050 43 H 2.927629 4.311123 4.259505 5.312225 5.292655 44 H 9.750793 8.196457 10.477625 9.042368 10.155617 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322561 3.301125 0.000000 34 H 9.925565 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289299 4.727586 0.000000 36 H 9.955209 2.501238 4.743043 4.520135 1.775669 37 H 9.049740 2.483912 4.905944 4.855761 1.774302 38 H 8.613334 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310104 4.507687 4.621380 3.490810 40 H 13.895145 4.521076 6.126002 4.662601 6.452908 41 H 12.859394 5.808304 6.570002 6.159629 5.525932 42 H 11.905185 4.726801 3.641128 2.544267 6.711846 43 H 6.626687 5.172364 4.590708 5.262715 5.934190 44 H 11.147098 6.857672 4.779879 5.184206 7.047448 45 H 4.583095 6.842692 5.943365 7.047391 6.647481 46 H 4.597680 5.562936 4.412202 5.915238 3.817472 47 H 2.673675 8.957272 7.720346 9.090142 8.141645 48 H 2.673386 8.041529 6.636304 8.266515 6.066374 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671953 2.394815 0.000000 40 H 4.961522 6.181009 6.006832 4.954202 0.000000 41 H 4.504958 6.274166 4.731748 2.501129 4.303173 42 H 6.195796 7.016031 4.496750 5.225015 4.233961 43 H 6.849210 5.674942 6.556674 8.261194 9.375902 44 H 7.091618 8.242641 3.648087 4.460364 6.723918 45 H 7.970088 6.712323 7.409544 9.223194 11.207070 46 H 5.513626 4.974538 4.242458 5.853891 9.416090 47 H 9.700358 8.515565 8.757391 10.637761 13.290270 48 H 7.821829 7.237773 6.324316 7.910282 11.839779 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432906 7.586893 0.000000 44 H 5.409546 4.166842 9.274837 0.000000 45 H 11.589673 9.337625 2.281346 10.236758 0.000000 46 H 8.334574 7.935132 4.777520 7.400590 4.298856 47 H 13.105026 11.246256 4.716267 11.429172 2.459481 48 H 10.351814 10.135721 6.332059 8.995393 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935318878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392722274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3345 2805. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001223 -0.000001657 -0.000001327 2 9 0.000000820 -0.000001193 0.000001031 3 9 -0.000000635 0.000000894 0.000002685 4 8 -0.000000593 0.000000682 0.000000586 5 7 0.000000414 -0.000000534 0.000002421 6 7 0.000000236 -0.000000107 -0.000001390 7 7 -0.000000228 0.000000123 0.000002545 8 7 0.000000244 -0.000000588 0.000003993 9 7 -0.000000814 0.000001217 -0.000003381 10 6 0.000000015 0.000000039 0.000000551 11 6 0.000000114 -0.000000222 -0.000000637 12 6 0.000000493 -0.000000717 0.000001192 13 6 -0.000000188 0.000000265 0.000001117 14 6 -0.000000377 0.000000532 -0.000001295 15 6 0.000000489 -0.000000687 -0.000001116 16 6 0.000000199 -0.000000368 0.000001338 17 6 -0.000000809 0.000001126 0.000001488 18 6 0.000000438 -0.000000680 -0.000001856 19 6 0.000000163 -0.000000169 0.000001901 20 6 -0.000000960 0.000001341 0.000002000 21 6 0.000000533 -0.000000826 0.000003108 22 6 0.000001185 -0.000001611 -0.000001959 23 6 -0.000000585 0.000000675 0.000002129 24 6 0.000000247 -0.000000294 -0.000002148 25 6 -0.000000192 0.000000360 0.000003849 26 6 0.000000558 -0.000000765 -0.000002782 27 6 -0.000000392 0.000000568 -0.000001927 28 6 0.000000304 -0.000000404 -0.000002990 29 6 -0.000000729 0.000000946 -0.000002234 30 6 -0.000000322 0.000000493 -0.000002819 31 6 -0.000000500 0.000000911 -0.000003145 32 1 0.000000546 -0.000000737 -0.000000576 33 1 0.000000579 -0.000000814 0.000000885 34 1 0.000000931 -0.000001346 0.000001107 35 1 -0.000000734 0.000001070 -0.000001307 36 1 -0.000000577 0.000000841 -0.000000879 37 1 -0.000000222 0.000000360 -0.000002067 38 1 -0.000000625 0.000000837 0.000001286 39 1 -0.000001147 0.000001619 0.000001335 40 1 0.000000441 -0.000000680 0.000001980 41 1 -0.000001461 0.000002001 0.000002259 42 1 0.000001045 -0.000001498 0.000003070 43 1 0.000001518 -0.000002117 -0.000002213 44 1 -0.000000566 0.000000702 0.000004218 45 1 0.000001066 -0.000001406 -0.000003041 46 1 -0.000000620 0.000000915 -0.000001424 47 1 0.000000597 -0.000000726 -0.000003559 48 1 -0.000001124 0.000001628 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001454 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 0.000000031 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= -3.64D-12 DEPred=-1.56D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00238 0.00361 0.00374 0.00636 Eigenvalues --- 0.00719 0.01025 0.01240 0.01430 0.01532 Eigenvalues --- 0.01812 0.01888 0.01917 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02166 0.02168 0.02170 Eigenvalues --- 0.02182 0.02197 0.02203 0.02206 0.02223 Eigenvalues --- 0.02242 0.02245 0.02256 0.02268 0.02424 Eigenvalues --- 0.02477 0.02512 0.02781 0.03287 0.04058 Eigenvalues --- 0.04902 0.05109 0.05342 0.05617 0.05636 Eigenvalues --- 0.05679 0.05880 0.06208 0.06704 0.06777 Eigenvalues --- 0.07841 0.08437 0.08524 0.09159 0.12703 Eigenvalues --- 0.14306 0.15291 0.15527 0.15954 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16062 0.16103 0.16216 0.16345 0.17158 Eigenvalues --- 0.17539 0.19447 0.20530 0.21705 0.22101 Eigenvalues --- 0.22548 0.22757 0.23124 0.23902 0.24077 Eigenvalues --- 0.24407 0.24635 0.24956 0.24998 0.25066 Eigenvalues --- 0.25293 0.25618 0.25871 0.26578 0.27427 Eigenvalues --- 0.28081 0.28703 0.30152 0.31762 0.32117 Eigenvalues --- 0.33051 0.33694 0.34230 0.34452 0.34460 Eigenvalues --- 0.34548 0.34654 0.34894 0.35175 0.35344 Eigenvalues --- 0.35356 0.35409 0.35458 0.35512 0.35558 Eigenvalues --- 0.35589 0.35894 0.35963 0.36183 0.36279 Eigenvalues --- 0.36941 0.40941 0.41614 0.42245 0.42342 Eigenvalues --- 0.43015 0.44524 0.44854 0.45393 0.46227 Eigenvalues --- 0.46535 0.46727 0.47284 0.47446 0.47700 Eigenvalues --- 0.49034 0.49573 0.49700 0.50230 0.52086 Eigenvalues --- 0.52871 0.53768 0.55261 0.56313 0.61551 Eigenvalues --- 0.64067 0.67188 1.25913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.79233354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15634735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 -0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12620 0.00000 0.00000 0.00001 0.00001 3.12621 D5 -2.85307 0.00000 0.00000 -0.00001 -0.00001 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00001 -0.00001 -0.76851 D7 1.34133 -0.00000 0.00000 -0.00001 -0.00001 1.34132 D8 3.00613 0.00000 0.00000 -0.00001 -0.00001 3.00613 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 D11 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0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.778697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633088 2.627138 2 9 0 -3.562623 -1.017905 1.751488 3 9 0 -6.953643 -0.906181 -1.480734 4 8 0 -0.769901 0.275588 -1.203608 5 7 0 -2.138768 1.986175 0.764029 6 7 0 1.556321 -1.068442 0.257631 7 7 0 -1.855279 2.696698 -0.349318 8 7 0 -3.726428 3.486103 0.631577 9 7 0 8.613590 0.928030 -1.745860 10 6 0 -1.497815 -0.216151 -0.101781 11 6 0 -0.873087 -1.582552 0.305065 12 6 0 -1.381788 0.793726 1.068065 13 6 0 -2.971741 -0.418632 -0.466325 14 6 0 -0.802268 -2.536222 -0.888885 15 6 0 0.489302 -1.405990 0.914278 16 6 0 -3.934334 -0.803314 0.467776 17 6 0 -3.417780 -0.208274 -1.772194 18 6 0 2.655895 -0.964224 1.077970 19 6 0 -5.274494 -0.973807 0.158892 20 6 0 -4.752345 -0.368189 -2.134191 21 6 0 -3.260910 2.458849 1.325331 22 6 0 2.411825 -1.233700 2.402342 23 6 0 -5.660363 -0.748563 -1.155970 24 6 0 3.943029 -0.572129 0.491619 25 6 0 -2.836181 3.584628 -0.383321 26 6 0 5.139550 -0.645057 1.221781 27 6 0 3.982869 -0.109237 -0.832873 28 6 0 6.342448 -0.258773 0.652514 29 6 0 5.180387 0.278206 -1.413983 30 6 0 6.367827 0.206401 -0.671268 31 6 0 7.605551 0.603949 -1.263537 32 1 0 -1.531097 -2.008902 1.069138 33 1 0 -0.331271 1.063736 1.198475 34 1 0 -1.765306 0.383497 2.000854 35 1 0 -0.133745 -2.135207 -1.652122 36 1 0 -1.793997 -2.674793 -1.327455 37 1 0 -0.424495 -3.511265 -0.570422 38 1 0 -0.985369 1.225253 -1.278068 39 1 0 -2.686353 0.082997 -2.517835 40 1 0 -5.988727 -1.269250 0.918714 41 1 0 -5.088802 -0.202940 -3.151964 42 1 0 -3.686990 2.035953 2.224039 43 1 0 3.095114 -1.209344 3.239908 44 1 0 -2.900693 4.328069 -1.165726 45 1 0 5.137199 -1.017523 2.241148 46 1 0 3.057403 -0.055926 -1.396152 47 1 0 7.264093 -0.319519 1.222252 48 1 0 5.204035 0.638059 -2.437656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454818 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545725 4.266733 6.301749 0.000000 5 N 4.998324 3.467987 6.048777 2.944741 0.000000 6 N 2.562173 5.332706 8.687217 3.058259 4.820872 7 N 5.869853 4.596378 6.344617 2.787406 1.350834 8 N 7.094513 4.644042 5.845420 4.734592 2.188148 9 N 9.345257 12.817108 15.677160 9.421763 11.091998 10 C 3.815801 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105570 6.373360 2.395710 3.814237 12 C 3.593729 2.916353 6.358587 2.409018 1.444781 13 C 4.998336 2.372123 4.137907 2.423556 2.826785 14 C 3.952748 4.110525 6.391145 2.829554 4.997042 15 C 1.749197 4.155674 7.834751 2.983076 4.293729 16 C 5.234937 1.353564 3.594927 3.737805 3.330626 17 C 6.233192 3.618400 3.615846 2.751123 3.589416 18 C 2.536747 6.255115 9.944524 4.298699 5.638458 19 C 6.554626 2.338549 2.347869 4.869163 4.354360 20 C 7.394285 4.115347 2.358422 4.140083 4.557795 21 C 5.883913 3.515745 5.730071 4.167408 1.340777 22 C 1.712540 6.013668 10.143843 5.040259 5.810298 23 C 7.505852 3.595327 1.342716 4.996776 4.854567 24 C 3.975754 7.623700 11.078774 5.079777 6.603589 25 C 7.016589 5.125275 6.190733 3.986493 2.087547 26 C 4.702805 8.726249 12.394237 6.453814 7.752860 27 C 4.966831 8.027393 10.984632 4.782715 6.664479 28 C 6.077177 9.994721 13.481688 7.369956 8.774010 29 C 6.285544 9.388308 12.191878 5.954006 7.825019 30 C 6.759534 10.294780 13.392334 7.157886 8.808509 31 C 8.184089 11.681134 14.638914 8.382101 10.048549 32 H 2.797453 2.361096 6.092771 3.311146 4.052529 33 H 3.241702 3.883386 7.410435 2.565848 2.075255 34 H 3.293153 2.292696 6.379935 3.357239 2.058589 35 H 4.400693 4.958843 6.931875 2.533336 5.181089 36 H 4.822426 3.918316 5.456503 3.125517 5.120331 37 H 3.893471 4.632058 7.088364 3.854931 5.911120 38 H 5.145209 4.566422 6.340692 0.976644 2.465663 39 H 6.426905 4.495215 4.501535 2.331753 3.833088 40 H 6.972806 2.577338 2.611558 5.841825 5.044195 41 H 8.346993 5.199734 2.600997 4.762141 5.369350 42 H 5.780625 3.092705 5.749133 4.832914 2.128637 43 H 2.449415 6.824770 11.106479 6.073566 6.613232 44 H 7.958310 6.125989 6.627443 4.578680 3.128731 45 H 4.435366 8.713591 12.651216 6.959333 8.008981 46 H 4.893294 7.393090 10.047444 3.846458 5.986381 47 H 6.780829 10.862118 14.484279 8.413324 9.692265 48 H 7.109441 9.856238 12.292661 6.110824 8.123113 6 7 8 9 10 6 N 0.000000 7 N 5.116999 0.000000 8 N 6.985067 2.255330 0.000000 9 N 7.602954 10.708675 12.824663 0.000000 10 C 3.191132 2.945123 4.383060 10.307892 0.000000 11 C 2.483664 4.439020 5.825755 10.025286 1.556554 12 C 3.571688 2.419601 3.596770 10.384786 1.549791 13 C 4.631383 3.311414 4.125761 11.733311 1.531780 14 C 3.005299 5.365018 6.865196 10.069450 2.546772 15 C 1.297557 4.891399 6.464122 8.861604 2.529175 16 C 5.501068 4.152132 4.297575 12.858776 2.570171 17 C 5.440751 3.592333 4.418349 12.084939 2.544919 18 C 1.375819 5.982490 7.793505 6.859210 4.382320 19 C 6.832184 5.042015 4.744548 14.146516 3.860738 20 C 6.783099 4.579552 4.853612 13.434254 3.840023 21 C 6.065268 2.199277 1.324105 12.360395 3.507247 22 C 2.314947 6.420890 7.942940 7.768046 4.753033 23 C 7.360783 5.196074 4.986765 14.384181 4.326845 24 C 2.448969 6.709156 8.678099 5.391745 5.484672 25 C 6.430860 1.323535 1.353612 11.832636 4.039358 26 C 3.734752 7.909697 9.799000 4.832230 6.781622 27 C 2.827969 6.495465 8.631590 4.832498 5.530264 28 C 4.870165 8.771613 10.742756 3.509812 7.876579 29 C 4.212078 7.515531 9.685364 3.509885 6.823829 30 C 5.063463 8.597947 10.693354 2.592093 7.897543 31 C 6.457865 9.732558 11.845337 1.163531 9.213767 32 H 3.327936 4.925422 5.933466 10.929979 2.141522 33 H 2.999062 2.717504 4.209077 9.417964 2.165549 34 H 4.022457 3.298834 3.917536 11.047890 2.202772 35 H 2.764320 5.292285 7.051367 9.268660 2.819046 36 H 4.039492 5.460167 6.747499 11.021491 2.763136 37 H 3.252183 6.374546 7.830117 10.137848 3.497058 38 H 3.752279 1.945372 4.033806 9.614945 1.929741 39 H 5.198972 3.496367 4.752019 11.357761 2.709139 40 H 7.576616 5.867030 5.273882 15.005187 4.724269 41 H 7.518783 5.168984 5.457132 13.820701 4.711579 42 H 6.402838 3.227060 2.154165 12.972735 3.908184 43 H 3.358825 7.255763 8.682398 7.738205 5.766134 44 H 7.142357 2.102566 2.149661 12.019797 4.873396 45 H 4.093851 8.330708 10.071606 5.636195 7.082014 46 H 2.452230 5.727761 7.916945 5.653465 4.738257 47 H 5.836955 9.732952 11.645738 3.491018 8.861985 48 H 4.845878 7.644152 9.863302 3.491093 7.148481 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905643 3.060940 0.000000 15 C 1.502804 2.891951 3.854836 2.489372 0.000000 16 C 3.163055 3.070240 1.395389 3.827967 4.486774 17 C 3.560774 3.635429 1.395885 3.611161 4.890496 18 C 3.665164 4.403790 5.861126 4.277685 2.217223 19 C 4.445707 4.370804 2.449854 4.851781 5.829128 20 C 4.740600 4.792196 2.440261 4.674854 6.151833 21 C 4.803703 2.523870 3.401992 5.991528 5.400929 22 C 3.912917 4.503582 6.154378 4.781123 2.437235 23 C 5.074266 5.062726 2.795203 5.183450 6.522003 24 C 4.924504 5.527343 6.982497 5.318017 3.578016 25 C 5.570221 3.465677 4.006415 6.469714 6.135868 26 C 6.153948 6.679938 8.288185 6.583056 4.722117 27 C 5.200565 5.762677 6.971132 5.365718 4.115715 28 C 7.344186 7.806680 9.382509 7.655694 5.970255 29 C 6.562172 7.034803 8.236554 6.632412 5.501235 30 C 7.522261 7.964091 9.362702 7.679818 6.298477 31 C 8.895426 9.286799 10.656468 8.982898 7.708679 32 H 1.094787 2.806602 2.638572 2.154788 2.114118 33 H 2.845099 1.092474 3.455583 4.187912 2.617949 34 H 2.745378 1.088793 2.861096 4.219335 3.076715 35 H 2.163940 4.187561 3.522352 1.090994 2.739772 36 H 2.169375 4.235452 2.686798 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703139 3.785985 3.728871 39 H 3.745765 3.881456 2.131143 3.614356 4.907267 40 H 5.161830 5.049957 3.426965 5.636664 6.479474 41 H 5.623756 5.704729 3.426533 5.379601 7.006918 42 H 4.969314 2.862405 3.711419 6.238325 5.568111 43 H 4.949667 5.363939 7.153189 5.830705 3.498211 44 H 6.419490 4.448424 4.798477 7.183211 6.978390 45 H 6.339654 6.866873 8.569947 6.883373 4.849169 46 H 4.546810 5.147882 6.111195 4.615870 3.708895 47 H 8.285541 8.718621 10.374653 8.627680 6.868265 48 H 7.027450 7.462397 8.476205 6.967814 6.135332 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620373 6.751624 0.000000 19 C 1.385823 2.786129 7.983474 0.000000 20 C 2.762012 1.392004 8.096620 2.428506 0.000000 21 C 3.439565 4.090577 6.840116 4.147075 4.710077 22 C 6.648421 7.243104 1.373371 8.011249 8.523765 23 C 2.370385 2.387640 8.613777 1.388702 1.387840 24 C 7.880791 7.709654 1.467740 9.232268 9.085483 25 C 4.602645 4.080850 7.279445 5.197951 4.728847 26 C 9.106533 9.076485 2.508205 10.473305 10.449344 27 C 8.053293 7.460680 2.478545 9.350392 8.835408 28 C 10.292857 10.057029 3.777479 11.649389 11.439935 29 C 9.369569 8.619365 3.758526 10.646407 9.979763 30 C 10.414003 9.856069 4.267158 11.731397 11.230695 31 C 11.753585 11.064912 5.695693 13.054048 12.426611 32 H 2.755109 3.856813 4.315360 3.989109 4.830083 33 H 4.123331 4.468717 3.612520 5.446812 5.718651 34 H 2.909214 4.161341 4.713288 4.189211 5.156164 35 H 4.551086 3.809511 4.075131 5.572784 4.968522 36 H 3.362488 2.986332 5.339818 4.149269 3.837065 37 H 4.553002 4.616683 4.323589 5.522054 5.572664 38 H 3.982392 2.866319 4.858346 5.029643 4.178769 39 H 3.355127 1.084346 6.524270 3.870423 2.149203 40 H 2.154292 3.869938 8.651467 1.083857 3.414789 41 H 3.846526 2.167050 8.857326 3.404479 1.084606 42 H 3.347697 4.591178 7.109621 3.980409 5.090094 43 H 7.567212 8.278955 2.219678 8.921797 9.548355 44 H 5.483414 4.605822 7.994886 5.958140 5.140173 45 H 9.245726 9.484170 2.740929 10.617959 10.833665 46 H 7.274421 6.487883 2.665988 8.525325 7.850756 47 H 11.234236 11.094211 4.655315 12.600595 12.476492 48 H 9.696848 8.688776 4.628170 10.915115 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853815 0.000000 23 C 4.711871 8.834997 0.000000 24 C 7.859939 2.536361 9.745298 0.000000 25 C 2.089800 7.649691 5.229679 8.000115 0.000000 26 C 8.956153 3.029969 11.059048 1.403609 9.169454 27 C 7.982809 3.768184 9.669801 1.403615 7.768280 28 C 10.003131 4.411596 12.148168 2.425137 10.004595 29 C 9.138628 4.951276 10.892322 2.425993 8.732700 30 C 10.088235 5.212573 12.075771 2.799653 9.808623 31 C 11.323553 6.617433 13.335117 4.228214 10.894448 32 H 4.797780 4.233793 4.856996 5.688928 5.924564 33 H 3.247340 3.775193 6.101399 4.630911 3.889929 34 H 2.645798 4.497215 5.139900 5.981313 4.132591 35 H 6.304739 4.871480 5.719481 4.864044 6.452095 36 H 5.961828 5.803195 4.323026 6.375241 6.415442 37 H 6.876147 4.697802 5.948925 5.370449 7.496862 38 H 3.671176 5.579677 5.076065 5.536378 3.129334 39 H 4.554637 7.206473 3.375042 7.309905 4.103659 40 H 4.637354 8.530632 2.164082 9.965348 5.932451 41 H 5.520189 9.390005 2.146713 9.746075 5.204360 42 H 1.080769 6.922280 4.803353 8.247458 3.149698 43 H 7.584212 1.081200 9.807876 2.945861 8.443353 44 H 3.135141 8.478634 5.778241 8.578768 1.081214 45 H 9.135213 2.738682 11.322549 2.164548 9.573005 46 H 7.324728 4.028955 8.748537 2.148133 7.000985 47 H 10.886030 5.076697 13.148445 3.409854 10.946953 48 H 9.440902 5.892834 11.027266 3.411061 8.806114 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451564 1.428562 32 H 6.810353 6.134345 8.076462 7.512707 8.386273 33 H 5.731527 4.910605 6.825366 6.149826 7.007772 34 H 7.024381 6.427621 8.244162 7.740468 8.562678 35 H 6.187690 4.660711 7.125547 5.841341 6.979658 36 H 7.661104 6.340258 8.715456 7.574280 8.680278 37 H 6.510434 5.573826 7.606958 6.818093 7.743826 38 H 6.874732 5.163569 7.721812 6.239544 7.448204 39 H 8.703997 6.881466 9.575342 7.946206 9.241386 40 H 11.149889 10.190506 12.375371 11.514564 12.545517 41 H 11.133028 9.363876 12.047848 10.426328 11.729269 42 H 9.279016 8.530726 10.407933 9.744498 10.622118 43 H 2.927623 4.311136 4.259504 5.312238 5.292663 44 H 9.750779 8.196578 10.477632 9.042504 10.155693 45 H 1.085285 3.406915 2.133561 3.878242 3.390369 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322622 3.301123 0.000000 34 H 9.925614 2.578085 1.778482 0.000000 35 H 8.218921 3.061667 4.289307 4.727589 0.000000 36 H 9.955187 2.501237 4.743046 4.520133 1.775669 37 H 9.049698 2.483913 4.905948 4.855760 1.774302 38 H 8.613369 4.033232 2.566554 3.473930 3.486814 39 H 10.381134 4.310109 4.507685 4.621383 3.490802 40 H 13.895160 4.521082 6.126002 4.662605 6.452898 41 H 12.859387 5.808310 6.569999 6.159632 5.525918 42 H 11.905263 4.726788 3.641132 2.544266 6.711836 43 H 6.626696 5.172364 4.590692 5.262706 5.934198 44 H 11.147188 6.857669 4.779880 5.184206 7.047448 45 H 4.583094 6.842705 5.943313 7.047353 6.647527 46 H 4.597681 5.562922 4.412351 5.915342 3.817375 47 H 2.673675 8.957278 7.720331 9.090133 8.141668 48 H 2.673387 8.041518 6.636434 8.266613 6.066297 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983300 4.821820 0.000000 39 H 3.133483 4.671953 2.394810 0.000000 40 H 4.961510 6.181006 6.006829 4.954202 0.000000 41 H 4.504956 6.274164 4.731742 2.501128 4.303173 42 H 6.195778 7.016019 4.496748 5.225006 4.233939 43 H 6.849215 5.674954 6.556654 8.261181 9.375910 44 H 7.091616 8.242640 3.648089 4.460356 6.723900 45 H 7.970129 6.712385 7.409505 9.223179 11.207070 46 H 5.513554 4.974416 4.242567 5.853906 9.416115 47 H 9.700378 8.515593 8.757371 10.637747 13.290274 48 H 7.821764 7.237666 6.324410 7.910294 11.839804 41 42 43 44 45 41 H 0.000000 42 H 5.989919 0.000000 43 H 10.432897 7.586888 0.000000 44 H 5.409529 4.166842 9.274818 0.000000 45 H 11.589663 9.337576 2.281322 10.236692 0.000000 46 H 8.334576 7.935274 4.777535 7.400772 4.298856 47 H 13.105014 11.246246 4.716261 11.429147 2.459479 48 H 10.351812 10.135868 6.332075 8.995588 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0628061 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933173868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390576731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2425 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1444 408. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001169 -0.000001808 -0.000001523 2 9 0.000000771 -0.000001221 0.000000940 3 9 -0.000000761 0.000000859 0.000002660 4 8 -0.000000484 0.000000776 0.000000335 5 7 0.000000306 -0.000000744 0.000002321 6 7 0.000000179 -0.000000168 -0.000001348 7 7 -0.000000113 0.000000237 0.000002686 8 7 0.000000429 -0.000000255 0.000003919 9 7 -0.000000828 0.000001230 -0.000003375 10 6 0.000000022 -0.000000049 0.000000776 11 6 0.000000180 -0.000000190 -0.000000598 12 6 0.000000591 -0.000000592 0.000001208 13 6 -0.000000224 0.000000248 0.000000991 14 6 -0.000000404 0.000000494 -0.000001234 15 6 0.000000443 -0.000000542 -0.000000963 16 6 0.000000190 -0.000000423 0.000001561 17 6 -0.000000880 0.000001096 0.000001401 18 6 0.000000374 -0.000000732 -0.000001910 19 6 0.000000090 -0.000000167 0.000001851 20 6 -0.000001067 0.000001309 0.000002049 21 6 0.000000782 -0.000001022 0.000003190 22 6 0.000001180 -0.000001549 -0.000001799 23 6 -0.000000329 0.000000765 0.000002098 24 6 0.000000322 -0.000000293 -0.000002201 25 6 -0.000000526 0.000000213 0.000003753 26 6 0.000000734 -0.000000735 -0.000002780 27 6 -0.000000409 0.000000613 -0.000002046 28 6 0.000000255 -0.000000466 -0.000003016 29 6 -0.000000640 0.000000982 -0.000002113 30 6 -0.000000292 0.000000519 -0.000002865 31 6 -0.000000638 0.000000869 -0.000003095 32 1 0.000000520 -0.000000724 -0.000000575 33 1 0.000000501 -0.000000754 0.000000904 34 1 0.000000906 -0.000001396 0.000001066 35 1 -0.000000707 0.000001106 -0.000001332 36 1 -0.000000577 0.000000850 -0.000000876 37 1 -0.000000231 0.000000394 -0.000002072 38 1 -0.000000547 0.000000831 0.000001335 39 1 -0.000001140 0.000001578 0.000001382 40 1 0.000000459 -0.000000680 0.000002013 41 1 -0.000001469 0.000001995 0.000002264 42 1 0.000000957 -0.000001470 0.000003081 43 1 0.000001586 -0.000002088 -0.000002235 44 1 -0.000000558 0.000000706 0.000004206 45 1 0.000001053 -0.000001470 -0.000003044 46 1 -0.000000613 0.000000964 -0.000001417 47 1 0.000000596 -0.000000761 -0.000003570 48 1 -0.000001155 0.000001668 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004206 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000062 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 18 19 33 DE= 1.96D-11 DEPred=-1.78D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00136 0.00270 0.00337 0.00377 0.00633 Eigenvalues --- 0.00720 0.01023 0.01210 0.01438 0.01531 Eigenvalues --- 0.01815 0.01886 0.01914 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02165 0.02167 0.02170 Eigenvalues --- 0.02182 0.02197 0.02204 0.02206 0.02223 Eigenvalues --- 0.02242 0.02245 0.02255 0.02268 0.02423 Eigenvalues --- 0.02479 0.02511 0.02782 0.03280 0.04054 Eigenvalues --- 0.04899 0.05086 0.05330 0.05613 0.05638 Eigenvalues --- 0.05680 0.05885 0.06213 0.06699 0.06795 Eigenvalues --- 0.07863 0.08431 0.08489 0.09151 0.12688 Eigenvalues --- 0.14079 0.15243 0.15458 0.15951 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16010 Eigenvalues --- 0.16063 0.16104 0.16197 0.16343 0.17145 Eigenvalues --- 0.17501 0.19518 0.20526 0.21587 0.22103 Eigenvalues --- 0.22519 0.22750 0.23115 0.23894 0.24079 Eigenvalues --- 0.24368 0.24616 0.24956 0.24999 0.25060 Eigenvalues --- 0.25290 0.25603 0.25855 0.26584 0.27423 Eigenvalues --- 0.28080 0.28689 0.30160 0.31670 0.32079 Eigenvalues --- 0.33000 0.33659 0.34227 0.34452 0.34454 Eigenvalues --- 0.34543 0.34657 0.34895 0.35171 0.35343 Eigenvalues --- 0.35356 0.35396 0.35453 0.35514 0.35544 Eigenvalues --- 0.35591 0.35894 0.35953 0.36154 0.36269 Eigenvalues --- 0.36943 0.40822 0.41593 0.42315 0.42409 Eigenvalues --- 0.43024 0.44486 0.44858 0.45354 0.46205 Eigenvalues --- 0.46537 0.46611 0.47269 0.47447 0.47681 Eigenvalues --- 0.49043 0.49503 0.49618 0.49700 0.52076 Eigenvalues --- 0.52884 0.53745 0.55142 0.56297 0.61453 Eigenvalues --- 0.63925 0.67128 1.25921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.77339607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33672 0.66328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 -0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -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 0.000279 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.016130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633123 2.627136 2 9 0 -3.562616 -1.017887 1.751501 3 9 0 -6.953655 -0.906177 -1.480702 4 8 0 -0.769904 0.275558 -1.203629 5 7 0 -2.138745 1.986178 0.763997 6 7 0 1.556314 -1.068446 0.257635 7 7 0 -1.855256 2.696685 -0.349361 8 7 0 -3.726383 3.486129 0.631545 9 7 0 8.613570 0.928097 -1.745833 10 6 0 -1.497814 -0.216164 -0.101790 11 6 0 -0.873093 -1.582564 0.305068 12 6 0 -1.381774 0.793726 1.068043 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802278 -2.536245 -0.888873 15 6 0 0.489297 -1.406004 0.914280 16 6 0 -3.934333 -0.803306 0.467788 17 6 0 -3.417790 -0.208295 -1.772192 18 6 0 2.655890 -0.964237 1.077972 19 6 0 -5.274496 -0.973795 0.158914 20 6 0 -4.752358 -0.368206 -2.134179 21 6 0 -3.260873 2.458876 1.325306 22 6 0 2.411824 -1.233730 2.402341 23 6 0 -5.660373 -0.748563 -1.155948 24 6 0 3.943022 -0.572129 0.491624 25 6 0 -2.836146 3.584629 -0.383364 26 6 0 5.139551 -0.645115 1.221766 27 6 0 3.982849 -0.109164 -0.832843 28 6 0 6.342446 -0.258814 0.652505 29 6 0 5.180364 0.278296 -1.413947 30 6 0 6.367813 0.206434 -0.671252 31 6 0 7.605534 0.604001 -1.263515 32 1 0 -1.531104 -2.008904 1.069145 33 1 0 -0.331254 1.063728 1.198447 34 1 0 -1.765293 0.383509 2.000838 35 1 0 -0.133751 -2.135240 -1.652112 36 1 0 -1.794007 -2.674813 -1.327443 37 1 0 -0.424512 -3.511288 -0.570401 38 1 0 -0.985364 1.225224 -1.278096 39 1 0 -2.686365 0.082964 -2.517840 40 1 0 -5.988726 -1.269226 0.918744 41 1 0 -5.088821 -0.202967 -3.151951 42 1 0 -3.686950 2.035997 2.224023 43 1 0 3.095116 -1.209380 3.239905 44 1 0 -2.900655 4.328061 -1.165777 45 1 0 5.137208 -1.017642 2.241110 46 1 0 3.057377 -0.055810 -1.396107 47 1 0 7.264099 -0.319606 1.222226 48 1 0 5.204003 0.638206 -2.437600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545743 4.266735 6.301749 0.000000 5 N 4.998349 3.467993 6.048781 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820850 7 N 5.869879 4.596383 6.344621 2.787403 1.350834 8 N 7.094537 4.644059 5.845444 4.734596 2.188148 9 N 9.345255 12.817086 15.677160 9.421751 11.091937 10 C 3.815814 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593752 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826788 14 C 3.952737 4.110529 6.391152 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255104 9.944523 4.298704 5.638444 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883936 3.515761 5.730088 4.167411 1.340777 22 C 1.712540 6.013661 10.143842 5.040275 5.810306 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623685 11.078773 5.079776 6.603560 25 C 7.016615 5.125286 6.190749 3.986495 2.087547 26 C 4.702805 8.726241 12.394238 6.453824 7.752861 27 C 4.966829 8.027368 10.984629 4.782693 6.664403 28 C 6.077176 9.994710 13.481690 7.369961 8.773997 29 C 6.285541 9.388282 12.191876 5.953985 7.824938 30 C 6.759532 10.294761 13.392334 7.157877 8.808459 31 C 8.184087 11.681113 14.638913 8.382090 10.048492 32 H 2.797450 2.361093 6.092765 3.311146 4.052532 33 H 3.241730 3.883386 7.410436 2.565852 2.075255 34 H 3.293174 2.292695 6.379931 3.357240 2.058589 35 H 4.400683 4.958848 6.931888 2.533333 5.181088 36 H 4.822417 3.918325 5.456513 3.125509 5.120333 37 H 3.893451 4.632059 7.088368 3.854928 5.911120 38 H 5.145230 4.566424 6.340695 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780646 3.092725 5.749151 4.832919 2.128638 43 H 2.449417 6.824764 11.106478 6.073583 6.613245 44 H 7.958336 6.125999 6.627461 4.578681 3.128731 45 H 4.435366 8.713590 12.651217 6.959351 8.009013 46 H 4.893292 7.393059 10.047439 3.846418 5.986271 47 H 6.780830 10.862112 14.484282 8.413335 9.692269 48 H 7.109438 9.856207 12.292657 6.110791 8.123005 6 7 8 9 10 6 N 0.000000 7 N 5.116978 0.000000 8 N 6.985045 2.255330 0.000000 9 N 7.602955 10.708611 12.824582 0.000000 10 C 3.191123 2.945122 4.383067 10.307875 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571667 2.419602 3.596771 10.384741 1.549791 13 C 4.631379 3.311416 4.125775 11.733300 1.531780 14 C 3.005307 5.365015 6.865206 10.069470 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501061 4.152136 4.297594 12.858761 2.570172 17 C 5.440751 3.592335 4.418365 12.084937 2.544919 18 C 1.375819 5.982480 7.793488 6.859209 4.382317 19 C 6.832179 5.042020 4.744571 14.146506 3.860738 20 C 6.783100 4.579555 4.853632 13.434256 3.840023 21 C 6.065247 2.199277 1.324105 12.360322 3.507253 22 C 2.314948 6.420903 7.942945 7.768043 4.753040 23 C 7.360782 5.196078 4.986789 14.384178 4.326846 24 C 2.448970 6.709130 8.678064 5.391745 5.484664 25 C 6.430839 1.323535 1.353612 11.832560 4.039362 26 C 3.734748 7.909703 9.798997 4.832230 6.781623 27 C 2.827973 6.495384 8.631502 4.832498 5.530240 28 C 4.870163 8.771604 10.742736 3.509812 7.876577 29 C 4.212082 7.515444 9.685266 3.509885 6.823804 30 C 5.063464 8.597896 10.693291 2.592093 7.897528 31 C 6.457866 9.732500 11.845263 1.163531 9.213751 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999035 2.717506 4.209074 9.417911 2.165549 34 H 4.022438 3.298834 3.917536 11.047847 2.202771 35 H 2.764327 5.292281 7.051375 9.268680 2.819046 36 H 4.039498 5.460164 6.747512 11.021510 2.763135 37 H 3.252198 6.374544 7.830126 10.137884 3.497058 38 H 3.752269 1.945368 4.033808 9.614915 1.929741 39 H 5.198974 3.496367 4.752031 11.357763 2.709138 40 H 7.576610 5.867036 5.273905 15.005174 4.724270 41 H 7.518786 5.168987 5.457151 13.820708 4.711580 42 H 6.402818 3.227060 2.154165 12.972664 3.908191 43 H 3.358825 7.255781 8.682407 7.738199 5.766143 44 H 7.142336 2.102566 2.149661 12.019717 4.873399 45 H 4.093844 8.330746 10.071639 5.636196 7.082024 46 H 2.452240 5.727640 7.916824 5.653465 4.738220 47 H 5.836952 9.732961 11.645738 3.491018 8.861988 48 H 4.845883 7.644032 9.863170 3.491092 7.148448 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400927 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527320 6.982492 5.318025 3.578016 25 C 5.570224 3.465677 4.006425 6.469718 6.135867 26 C 6.153945 6.679938 8.288187 6.583047 4.722114 27 C 5.200569 5.762617 6.971117 5.365752 4.115718 28 C 7.344184 7.806669 9.382508 7.655692 5.970253 29 C 6.562176 7.034742 8.236539 6.632447 5.501237 30 C 7.522262 7.964053 9.362693 7.679834 6.298477 31 C 8.895427 9.286757 10.656458 8.982917 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745378 1.088794 2.861093 4.219336 3.076710 35 H 2.163940 4.187558 3.522359 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711433 6.238338 5.568110 43 H 4.949668 5.363950 7.153193 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339646 6.866896 8.569953 6.883345 4.849163 46 H 4.546819 5.147796 6.111173 4.615927 3.708900 47 H 8.285538 8.718623 10.374655 8.627669 6.868262 48 H 7.027457 7.462317 8.476184 6.967863 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090589 6.840099 4.147092 4.710091 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085485 25 C 4.602657 4.080861 7.279432 5.197965 4.728861 26 C 9.106530 9.076491 2.508205 10.473302 10.449350 27 C 8.053275 7.460674 2.478545 9.350380 8.835407 28 C 10.292851 10.057034 3.777479 11.649385 11.439941 29 C 9.369551 8.619360 3.758526 10.646395 9.979762 30 C 10.413990 9.856069 4.267157 11.731388 11.230697 31 C 11.753572 11.064911 5.695692 13.054038 12.426613 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468719 3.612504 5.446813 5.718653 34 H 2.909211 4.161338 4.713275 4.189208 5.156161 35 H 4.551093 3.809521 4.075132 5.572794 4.968534 36 H 3.362497 2.986333 5.339820 4.149280 3.837069 37 H 4.553004 4.616685 4.323595 5.522057 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347716 4.591191 7.109603 3.980430 5.090109 43 H 7.567211 8.278963 2.219678 8.921793 9.548360 44 H 5.483426 4.605833 7.994874 5.958155 5.140188 45 H 9.245727 9.484178 2.740928 10.617959 10.833671 46 H 7.274398 6.487872 2.665989 8.525309 7.850751 47 H 11.234234 11.094219 4.655314 12.600593 12.476500 48 H 9.696826 8.688766 4.628169 10.915099 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711888 8.834997 0.000000 24 C 7.859905 2.536360 9.745296 0.000000 25 C 2.089800 7.649701 5.229694 8.000084 0.000000 26 C 8.956149 3.029970 11.059050 1.403609 9.169456 27 C 7.982728 3.768181 9.669796 1.403615 7.768193 28 C 10.003112 4.411596 12.148169 2.425137 10.004580 29 C 9.138540 4.951272 10.892317 2.425992 8.732604 30 C 10.088177 5.212571 12.075769 2.799652 9.808564 31 C 11.323487 6.617430 13.335114 4.228214 10.894378 32 H 4.797788 4.233792 4.856990 5.688928 5.924569 33 H 3.247337 3.775203 6.101400 4.630881 3.889929 34 H 2.645798 4.497219 5.139896 5.981290 4.132591 35 H 6.304745 4.871475 5.719493 4.864051 6.452097 36 H 5.961840 5.803191 4.323035 6.375248 6.415447 37 H 6.876155 4.697794 5.948929 5.370465 7.496866 38 H 3.671177 5.579692 5.076068 5.536368 3.129334 39 H 4.554645 7.206483 3.375042 7.309910 4.103667 40 H 4.637372 8.530625 2.164082 9.965339 5.932466 41 H 5.520202 9.390011 2.146713 9.746081 5.204373 42 H 1.080769 6.922281 4.803371 8.247424 3.149698 43 H 7.584219 1.081200 9.807877 2.945859 8.443368 44 H 3.135141 8.478645 5.778257 8.578738 1.081214 45 H 9.135242 2.738687 11.322551 2.164548 9.573042 46 H 7.324617 4.028950 8.748528 2.148133 7.000861 47 H 10.886029 5.076698 13.148448 3.409854 10.946959 48 H 9.440785 5.892830 11.027258 3.411061 8.805980 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512712 8.386274 33 H 5.731527 4.910529 6.825353 6.149751 7.007726 34 H 7.024379 6.427567 8.244151 7.740412 8.562642 35 H 6.187678 4.660749 7.125543 5.841378 6.979674 36 H 7.661095 6.340288 8.715453 7.574311 8.680293 37 H 6.510423 5.573881 7.606958 6.818148 7.743856 38 H 6.874741 5.163524 7.721813 6.239497 7.448181 39 H 8.704006 6.881464 9.575350 7.946204 9.241389 40 H 11.149883 10.190491 12.375364 11.514549 12.545506 41 H 11.133036 9.363880 12.047857 10.426333 11.729276 42 H 9.279009 8.530649 10.407912 9.744414 10.622061 43 H 2.927626 4.311128 4.259504 5.312229 5.292657 44 H 9.750783 8.196489 10.477619 9.042403 10.155632 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322572 3.301125 0.000000 34 H 9.925574 2.578088 1.778482 0.000000 35 H 8.218940 3.061666 4.289300 4.727587 0.000000 36 H 9.955204 2.501238 4.743044 4.520135 1.775669 37 H 9.049731 2.483912 4.905944 4.855760 1.774303 38 H 8.613342 4.033232 2.566556 3.473929 3.486811 39 H 10.381137 4.310105 4.507687 4.621380 3.490810 40 H 13.895148 4.521077 6.126002 4.662601 6.452908 41 H 12.859394 5.808305 6.570002 6.159629 5.525931 42 H 11.905198 4.726800 3.641128 2.544267 6.711846 43 H 6.626690 5.172364 4.590706 5.262714 5.934191 44 H 11.147115 6.857673 4.779880 5.184206 7.047449 45 H 4.583095 6.842696 5.943343 7.047374 6.647497 46 H 4.597680 5.562931 4.412243 5.915267 3.817442 47 H 2.673675 8.957274 7.720334 9.090134 8.141654 48 H 2.673386 8.041525 6.636338 8.266541 6.066351 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821818 0.000000 39 H 3.133478 4.671953 2.394813 0.000000 40 H 4.961522 6.181009 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731746 2.501129 4.303173 42 H 6.195796 7.016031 4.496751 5.225015 4.233961 43 H 6.849210 5.674944 6.556672 8.261192 9.375903 44 H 7.091619 8.242642 3.648089 4.460364 6.723915 45 H 7.970103 6.712346 7.409531 9.223190 11.207068 46 H 5.513603 4.974501 4.242491 5.853897 9.416097 47 H 9.700366 8.515579 8.757383 10.637758 13.290269 48 H 7.821809 7.237742 6.324342 7.910287 11.839786 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432905 7.586891 0.000000 44 H 5.409544 4.166842 9.274835 0.000000 45 H 11.589671 9.337601 2.281337 10.236731 0.000000 46 H 8.334577 7.935172 4.777526 7.400643 4.298856 47 H 13.105024 11.246241 4.716264 11.429155 2.459480 48 H 10.351816 10.135759 6.332065 8.995446 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933527037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390930513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001279 -0.000001753 -0.000001396 2 9 0.000000845 -0.000001204 0.000001046 3 9 -0.000000686 0.000000882 0.000002665 4 8 -0.000000551 0.000000773 0.000000570 5 7 0.000000172 -0.000000517 0.000002419 6 7 0.000000096 -0.000000195 -0.000001427 7 7 -0.000000061 0.000000250 0.000002644 8 7 0.000000270 -0.000000537 0.000004196 9 7 -0.000000847 0.000001192 -0.000003361 10 6 -0.000000078 0.000000029 0.000000592 11 6 0.000000150 -0.000000220 -0.000000621 12 6 0.000000524 -0.000000772 0.000001187 13 6 -0.000000230 0.000000262 0.000001141 14 6 -0.000000373 0.000000579 -0.000001265 15 6 0.000000472 -0.000000567 -0.000001133 16 6 0.000000255 -0.000000332 0.000001238 17 6 -0.000000771 0.000001108 0.000001546 18 6 0.000000513 -0.000000717 -0.000001868 19 6 0.000000089 -0.000000178 0.000001846 20 6 -0.000000967 0.000001343 0.000001982 21 6 0.000000618 -0.000000919 0.000003128 22 6 0.000001106 -0.000001541 -0.000001825 23 6 -0.000000529 0.000000674 0.000002227 24 6 0.000000300 -0.000000287 -0.000002171 25 6 -0.000000213 0.000000176 0.000003588 26 6 0.000000568 -0.000000756 -0.000002780 27 6 -0.000000389 0.000000558 -0.000001887 28 6 0.000000305 -0.000000367 -0.000003087 29 6 -0.000000626 0.000000960 -0.000002225 30 6 -0.000000325 0.000000486 -0.000002804 31 6 -0.000000527 0.000000920 -0.000003146 32 1 0.000000536 -0.000000733 -0.000000567 33 1 0.000000560 -0.000000797 0.000000879 34 1 0.000000948 -0.000001330 0.000001083 35 1 -0.000000750 0.000001056 -0.000001296 36 1 -0.000000571 0.000000837 -0.000000885 37 1 -0.000000219 0.000000350 -0.000002076 38 1 -0.000000586 0.000000815 0.000001288 39 1 -0.000001175 0.000001608 0.000001331 40 1 0.000000454 -0.000000678 0.000001981 41 1 -0.000001463 0.000002002 0.000002253 42 1 0.000001048 -0.000001488 0.000003023 43 1 0.000001532 -0.000002100 -0.000002208 44 1 -0.000000579 0.000000741 0.000004196 45 1 0.000001065 -0.000001423 -0.000003036 46 1 -0.000000652 0.000000925 -0.000001443 47 1 0.000000591 -0.000000736 -0.000003562 48 1 -0.000001129 0.000001626 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004196 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000023 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 18 19 34 DE= -2.64D-11 DEPred=-4.02D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00109 0.00235 0.00358 0.00373 0.00640 Eigenvalues --- 0.00718 0.01025 0.01257 0.01436 0.01532 Eigenvalues --- 0.01812 0.01888 0.01916 0.02047 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02173 Eigenvalues --- 0.02183 0.02197 0.02204 0.02208 0.02223 Eigenvalues --- 0.02243 0.02245 0.02256 0.02268 0.02427 Eigenvalues --- 0.02482 0.02513 0.02782 0.03274 0.04064 Eigenvalues --- 0.04901 0.05139 0.05352 0.05615 0.05641 Eigenvalues --- 0.05680 0.05892 0.06217 0.06706 0.06780 Eigenvalues --- 0.07860 0.08449 0.08529 0.09161 0.12720 Eigenvalues --- 0.14422 0.15235 0.15622 0.15955 0.15996 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16065 0.16105 0.16225 0.16345 0.17181 Eigenvalues --- 0.17561 0.19502 0.20541 0.21801 0.22098 Eigenvalues --- 0.22555 0.22750 0.23173 0.23905 0.24097 Eigenvalues --- 0.24419 0.24641 0.24954 0.24998 0.25067 Eigenvalues --- 0.25302 0.25634 0.25875 0.26587 0.27441 Eigenvalues --- 0.28047 0.28717 0.30178 0.31770 0.32163 Eigenvalues --- 0.33022 0.33668 0.34228 0.34452 0.34460 Eigenvalues --- 0.34562 0.34658 0.34894 0.35217 0.35343 Eigenvalues --- 0.35357 0.35406 0.35462 0.35517 0.35559 Eigenvalues --- 0.35594 0.35897 0.35964 0.36195 0.36271 Eigenvalues --- 0.36938 0.40905 0.41597 0.42331 0.42526 Eigenvalues --- 0.43028 0.44601 0.44892 0.45422 0.46223 Eigenvalues --- 0.46536 0.46757 0.47312 0.47456 0.47698 Eigenvalues --- 0.49055 0.49524 0.49697 0.50133 0.52101 Eigenvalues --- 0.52997 0.53790 0.55309 0.56324 0.61508 Eigenvalues --- 0.63831 0.67282 1.25981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.75526891D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75964 0.24036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50220 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0.00000 -0.00000 0.00000 -0.00000 3.13993 D97 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02246 -0.00000 -0.00000 0.00000 -0.00000 0.02246 D103 0.00784 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 0.00000 -0.00000 -3.12116 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 -0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.162367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633111 2.627137 2 9 0 -3.562618 -1.017895 1.751496 3 9 0 -6.953651 -0.906181 -1.480713 4 8 0 -0.769904 0.275568 -1.203622 5 7 0 -2.138753 1.986177 0.764006 6 7 0 1.556317 -1.068443 0.257634 7 7 0 -1.855264 2.696689 -0.349348 8 7 0 -3.726397 3.486123 0.631553 9 7 0 8.613577 0.928074 -1.745842 10 6 0 -1.497814 -0.216160 -0.101787 11 6 0 -0.873091 -1.582559 0.305068 12 6 0 -1.381779 0.793727 1.068049 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802274 -2.536237 -0.888875 15 6 0 0.489299 -1.405998 0.914280 16 6 0 -3.934333 -0.803310 0.467784 17 6 0 -3.417787 -0.208289 -1.772193 18 6 0 2.655891 -0.964232 1.077972 19 6 0 -5.274495 -0.973801 0.158907 20 6 0 -4.752354 -0.368202 -2.134183 21 6 0 -3.260885 2.458869 1.325313 22 6 0 2.411825 -1.233719 2.402342 23 6 0 -5.660370 -0.748565 -1.155955 24 6 0 3.943024 -0.572128 0.491622 25 6 0 -2.836157 3.584629 -0.383352 26 6 0 5.139552 -0.645102 1.221769 27 6 0 3.982855 -0.109182 -0.832851 28 6 0 6.342448 -0.258806 0.652506 29 6 0 5.180371 0.278273 -1.413957 30 6 0 6.367817 0.206423 -0.671257 31 6 0 7.605540 0.603983 -1.263522 32 1 0 -1.531102 -2.008902 1.069144 33 1 0 -0.331261 1.063732 1.198456 34 1 0 -1.765299 0.383506 2.000843 35 1 0 -0.133749 -2.135229 -1.652114 36 1 0 -1.794004 -2.674807 -1.327445 37 1 0 -0.424506 -3.511280 -0.570406 38 1 0 -0.985365 1.225234 -1.278087 39 1 0 -2.686362 0.082974 -2.517839 40 1 0 -5.988726 -1.269236 0.918734 41 1 0 -5.088815 -0.202959 -3.151955 42 1 0 -3.686964 2.035986 2.224027 43 1 0 3.095116 -1.209368 3.239906 44 1 0 -2.900667 4.328064 -1.165763 45 1 0 5.137207 -1.017614 2.241119 46 1 0 3.057384 -0.055837 -1.396118 47 1 0 7.264099 -0.319588 1.222231 48 1 0 5.204012 0.638168 -2.437615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545738 4.266734 6.301749 0.000000 5 N 4.998342 3.467993 6.048780 2.944741 0.000000 6 N 2.562173 5.332698 8.687217 3.058257 4.820857 7 N 5.869872 4.596384 6.344621 2.787404 1.350834 8 N 7.094531 4.644057 5.845440 4.734595 2.188148 9 N 9.345255 12.817093 15.677161 9.421755 11.091958 10 C 3.815811 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593746 2.916355 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423557 2.826787 14 C 3.952740 4.110526 6.391149 2.829551 4.997042 15 C 1.749197 4.155669 7.834750 2.983080 4.293728 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233198 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255108 9.944523 4.298703 5.638449 19 C 6.554625 2.338548 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140084 4.557796 21 C 5.883931 3.515759 5.730084 4.167410 1.340777 22 C 1.712540 6.013663 10.143842 5.040270 5.810305 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623690 11.078774 5.079777 6.603570 25 C 7.016609 5.125285 6.190746 3.986494 2.087547 26 C 4.702805 8.726245 12.394238 6.453822 7.752865 27 C 4.966829 8.027376 10.984630 4.782700 6.664426 28 C 6.077177 9.994715 13.481690 7.369960 8.774005 29 C 6.285542 9.388290 12.191877 5.953991 7.824963 30 C 6.759533 10.294767 13.392335 7.157881 8.808476 31 C 8.184087 11.681120 14.638914 8.382094 10.048511 32 H 2.797450 2.361093 6.092767 3.311147 4.052531 33 H 3.241722 3.883387 7.410436 2.565851 2.075255 34 H 3.293170 2.292696 6.379931 3.357240 2.058589 35 H 4.400685 4.958845 6.931884 2.533334 5.181088 36 H 4.822419 3.918321 5.456509 3.125512 5.120332 37 H 3.893456 4.632057 7.088367 3.854929 5.911120 38 H 5.145223 4.566424 6.340696 0.976644 2.465661 39 H 6.426912 4.495215 4.501535 2.331752 3.833088 40 H 6.972802 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780642 3.092723 5.749147 4.832918 2.128638 43 H 2.449416 6.824767 11.106479 6.073578 6.613242 44 H 7.958329 6.125999 6.627458 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959347 8.009009 46 H 4.893292 7.393068 10.047441 3.846429 5.986301 47 H 6.780830 10.862115 14.484282 8.413333 9.692273 48 H 7.109439 9.856216 12.292659 6.110801 8.123036 6 7 8 9 10 6 N 0.000000 7 N 5.116985 0.000000 8 N 6.985052 2.255330 0.000000 9 N 7.602955 10.708633 12.824608 0.000000 10 C 3.191126 2.945122 4.383065 10.307881 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571674 2.419601 3.596771 10.384757 1.549791 13 C 4.631380 3.311416 4.125772 11.733304 1.531780 14 C 3.005304 5.365016 6.865203 10.069464 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152136 4.297591 12.858767 2.570172 17 C 5.440751 3.592334 4.418361 12.084939 2.544919 18 C 1.375819 5.982483 7.793494 6.859210 4.382318 19 C 6.832181 5.042020 4.744567 14.146509 3.860738 20 C 6.783100 4.579555 4.853628 13.434256 3.840023 21 C 6.065254 2.199277 1.324105 12.360347 3.507251 22 C 2.314948 6.420900 7.942945 7.768044 4.753038 23 C 7.360782 5.196078 4.986784 14.384180 4.326846 24 C 2.448970 6.709139 8.678076 5.391745 5.484667 25 C 6.430846 1.323535 1.353612 11.832585 4.039361 26 C 3.734749 7.909704 9.799001 4.832230 6.781624 27 C 2.827972 6.495407 8.631527 4.832498 5.530247 28 C 4.870163 8.771610 10.742745 3.509812 7.876579 29 C 4.212081 7.515469 9.685295 3.509885 6.823812 30 C 5.063464 8.597913 10.693312 2.592093 7.897534 31 C 6.457866 9.732519 11.845287 1.163531 9.213757 32 H 3.327937 4.925423 5.933473 10.929980 2.141521 33 H 2.999044 2.717505 4.209075 9.417930 2.165549 34 H 4.022445 3.298834 3.917536 11.047862 2.202771 35 H 2.764324 5.292282 7.051373 9.268674 2.819045 36 H 4.039496 5.460165 6.747509 11.021503 2.763135 37 H 3.252193 6.374545 7.830124 10.137872 3.497058 38 H 3.752271 1.945369 4.033808 9.614925 1.929741 39 H 5.198974 3.496367 4.752027 11.357763 2.709138 40 H 7.576611 5.867036 5.273902 15.005179 4.724269 41 H 7.518786 5.168987 5.457146 13.820707 4.711580 42 H 6.402825 3.227060 2.154165 12.972688 3.908190 43 H 3.358825 7.255776 8.682406 7.738201 5.766141 44 H 7.142342 2.102566 2.149661 12.019743 4.873398 45 H 4.093845 8.330739 10.071635 5.636196 7.082023 46 H 2.452238 5.727673 7.916857 5.653465 4.738230 47 H 5.836952 9.732963 11.645744 3.491018 8.861989 48 H 4.845882 7.644066 9.863207 3.491092 7.148458 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827970 4.486771 17 C 3.560774 3.635429 1.395885 3.611163 4.890498 18 C 3.665164 4.403783 5.861125 4.277686 2.217222 19 C 4.445707 4.370804 2.449854 4.851784 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402002 5.991534 5.400929 22 C 3.912917 4.503588 6.154381 4.781119 2.437235 23 C 5.074266 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527329 6.982494 5.318022 3.578016 25 C 5.570223 3.465677 4.006422 6.469717 6.135867 26 C 6.153945 6.679942 8.288187 6.583048 4.722115 27 C 5.200568 5.762635 6.971121 5.365743 4.115718 28 C 7.344184 7.806676 9.382509 7.655691 5.970254 29 C 6.562175 7.034761 8.236543 6.632437 5.501237 30 C 7.522262 7.964067 9.362697 7.679828 6.298477 31 C 8.895427 9.286772 10.656462 8.982911 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088793 2.861093 4.219335 3.076712 35 H 2.163940 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745765 3.881456 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636668 6.479470 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568111 43 H 4.949668 5.363948 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978389 45 H 6.339648 6.866894 8.569952 6.883351 4.849164 46 H 4.546817 5.147820 6.111179 4.615912 3.708899 47 H 8.285538 8.718627 10.374656 8.627670 6.868263 48 H 7.027455 7.462341 8.476190 6.967850 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090586 6.840106 4.147089 4.710087 22 C 6.648420 7.243109 1.373371 8.011247 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880785 7.709655 1.467740 9.232264 9.085485 25 C 4.602655 4.080858 7.279437 5.197963 4.728857 26 C 9.106532 9.076490 2.508205 10.473304 10.449349 27 C 8.053281 7.460676 2.478545 9.350384 8.835407 28 C 10.292854 10.057033 3.777479 11.649387 11.439940 29 C 9.369557 8.619362 3.758526 10.646399 9.979763 30 C 10.413995 9.856070 4.267157 11.731391 11.230697 31 C 11.753577 11.064912 5.695692 13.054042 12.426614 32 H 2.755106 3.856811 4.315359 3.989105 4.830080 33 H 4.123331 4.468718 3.612510 5.446813 5.718652 34 H 2.909211 4.161338 4.713281 4.189208 5.156161 35 H 4.551090 3.809518 4.075131 5.572790 4.968530 36 H 3.362493 2.986333 5.339819 4.149276 3.837068 37 H 4.553002 4.616685 4.323592 5.522055 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178772 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347713 4.591187 7.109611 3.980426 5.090105 43 H 7.567212 8.278961 2.219678 8.921795 9.548360 44 H 5.483425 4.605830 7.994879 5.958153 5.140184 45 H 9.245728 9.484177 2.740928 10.617960 10.833670 46 H 7.274404 6.487875 2.665989 8.525313 7.850753 47 H 11.234236 11.094217 4.655315 12.600595 12.476499 48 H 9.696833 8.688769 4.628170 10.915104 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711884 8.834997 0.000000 24 C 7.859917 2.536360 9.745297 0.000000 25 C 2.089800 7.649699 5.229691 8.000095 0.000000 26 C 8.956154 3.029970 11.059050 1.403609 9.169459 27 C 7.982752 3.768182 9.669798 1.403615 7.768218 28 C 10.003122 4.411596 12.148170 2.425137 10.004589 29 C 9.138567 4.951273 10.892319 2.425993 8.732632 30 C 10.088197 5.212571 12.075770 2.799652 9.808584 31 C 11.323509 6.617431 13.335116 4.228214 10.894401 32 H 4.797786 4.233792 4.856992 5.688928 5.924568 33 H 3.247338 3.775201 6.101400 4.630892 3.889929 34 H 2.645798 4.497220 5.139896 5.981299 4.132591 35 H 6.304744 4.871476 5.719489 4.864048 6.452096 36 H 5.961837 5.803192 4.323032 6.375245 6.415445 37 H 6.876153 4.697795 5.948927 5.370459 7.496865 38 H 3.671177 5.579687 5.076068 5.536371 3.129334 39 H 4.554642 7.206481 3.375042 7.309909 4.103664 40 H 4.637369 8.530628 2.164082 9.965342 5.932464 41 H 5.520198 9.390010 2.146713 9.746080 5.204369 42 H 1.080769 6.922282 4.803367 8.247436 3.149698 43 H 7.584219 1.081200 9.807877 2.945859 8.443364 44 H 3.135141 8.478643 5.778254 8.578748 1.081214 45 H 9.135239 2.738686 11.322551 2.164548 9.573036 46 H 7.324647 4.028951 8.748530 2.148133 7.000894 47 H 10.886034 5.076698 13.148448 3.409854 10.946962 48 H 9.440819 5.892831 11.027261 3.411061 8.806018 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512711 8.386274 33 H 5.731531 4.910553 6.825361 6.149775 7.007742 34 H 7.024383 6.427584 8.244158 7.740430 8.562655 35 H 6.187680 4.660738 7.125543 5.841367 6.979669 36 H 7.661096 6.340280 8.715452 7.574303 8.680288 37 H 6.510423 5.573865 7.606955 6.818132 7.743845 38 H 6.874740 5.163537 7.721814 6.239511 7.448189 39 H 8.704004 6.881465 9.575349 7.946205 9.241389 40 H 11.149886 10.190496 12.375367 11.514554 12.545510 41 H 11.133034 9.363879 12.047856 10.426332 11.729275 42 H 9.279016 8.530672 10.407923 9.744440 10.622081 43 H 2.927626 4.311130 4.259504 5.312231 5.292659 44 H 9.750785 8.196514 10.477626 9.042432 10.155651 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322590 3.301124 0.000000 34 H 9.925589 2.578086 1.778482 0.000000 35 H 8.218934 3.061666 4.289302 4.727587 0.000000 36 H 9.955198 2.501237 4.743045 4.520134 1.775669 37 H 9.049720 2.483912 4.905946 4.855760 1.774302 38 H 8.613351 4.033232 2.566555 3.473929 3.486812 39 H 10.381137 4.310107 4.507686 4.621380 3.490808 40 H 13.895152 4.521078 6.126002 4.662601 6.452904 41 H 12.859393 5.808307 6.570001 6.159629 5.525928 42 H 11.905220 4.726797 3.641129 2.544267 6.711844 43 H 6.626691 5.172364 4.590703 5.262714 5.934193 44 H 11.147139 6.857672 4.779879 5.184206 7.047449 45 H 4.583094 6.842698 5.943339 7.047373 6.647503 46 H 4.597680 5.562929 4.412274 5.915288 3.817425 47 H 2.673675 8.957275 7.720339 9.090138 8.141656 48 H 2.673386 8.041524 6.636367 8.266563 6.066336 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671954 2.394813 0.000000 40 H 4.961517 6.181007 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195791 7.016028 4.496750 5.225012 4.233957 43 H 6.849212 5.674946 6.556666 8.261190 9.375906 44 H 7.091618 8.242642 3.648089 4.460361 6.723914 45 H 7.970108 6.712353 7.409525 9.223188 11.207069 46 H 5.513591 4.974479 4.242511 5.853900 9.416102 47 H 9.700367 8.515579 8.757381 10.637756 13.290271 48 H 7.821797 7.237721 6.324361 7.910290 11.839791 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432903 7.586892 0.000000 44 H 5.409540 4.166842 9.274830 0.000000 45 H 11.589669 9.337599 2.281334 10.236725 0.000000 46 H 8.334577 7.935200 4.777528 7.400677 4.298856 47 H 13.105022 11.246249 4.716264 11.429158 2.459480 48 H 10.351815 10.135791 6.332067 8.995485 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931825328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389228707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1275 578. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001235 -0.000001694 -0.000001422 2 9 0.000000833 -0.000001194 0.000001032 3 9 -0.000000665 0.000000889 0.000002678 4 8 -0.000000582 0.000000746 0.000000532 5 7 0.000000356 -0.000000543 0.000002360 6 7 0.000000143 -0.000000139 -0.000001404 7 7 -0.000000219 0.000000157 0.000002600 8 7 0.000000232 -0.000000471 0.000004019 9 7 -0.000000766 0.000001238 -0.000003398 10 6 -0.000000009 0.000000022 0.000000620 11 6 0.000000165 -0.000000201 -0.000000602 12 6 0.000000497 -0.000000718 0.000001188 13 6 -0.000000182 0.000000267 0.000001114 14 6 -0.000000374 0.000000551 -0.000001269 15 6 0.000000452 -0.000000664 -0.000001090 16 6 0.000000219 -0.000000370 0.000001353 17 6 -0.000000829 0.000001115 0.000001470 18 6 0.000000498 -0.000000687 -0.000001837 19 6 0.000000095 -0.000000167 0.000001853 20 6 -0.000000982 0.000001331 0.000002007 21 6 0.000000631 -0.000000907 0.000003147 22 6 0.000001150 -0.000001603 -0.000001886 23 6 -0.000000518 0.000000688 0.000002153 24 6 0.000000256 -0.000000292 -0.000002186 25 6 -0.000000171 0.000000252 0.000003755 26 6 0.000000632 -0.000000771 -0.000002779 27 6 -0.000000370 0.000000598 -0.000001946 28 6 0.000000327 -0.000000354 -0.000003183 29 6 -0.000000555 0.000000969 -0.000002145 30 6 -0.000000235 0.000000521 -0.000002847 31 6 -0.000000802 0.000000816 -0.000003016 32 1 0.000000533 -0.000000731 -0.000000579 33 1 0.000000552 -0.000000803 0.000000880 34 1 0.000000936 -0.000001348 0.000001100 35 1 -0.000000739 0.000001066 -0.000001306 36 1 -0.000000582 0.000000837 -0.000000886 37 1 -0.000000221 0.000000357 -0.000002072 38 1 -0.000000592 0.000000819 0.000001295 39 1 -0.000001152 0.000001604 0.000001336 40 1 0.000000451 -0.000000675 0.000001989 41 1 -0.000001456 0.000001995 0.000002266 42 1 0.000001019 -0.000001501 0.000003089 43 1 0.000001541 -0.000002103 -0.000002211 44 1 -0.000000577 0.000000714 0.000004211 45 1 0.000001057 -0.000001447 -0.000003031 46 1 -0.000000648 0.000000941 -0.000001424 47 1 0.000000564 -0.000000755 -0.000003568 48 1 -0.000001151 0.000001644 -0.000001960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004211 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000025 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 18 19 35 DE= 5.91D-12 DEPred=-4.16D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00266 0.00336 0.00374 0.00629 Eigenvalues --- 0.00718 0.01020 0.01207 0.01434 0.01532 Eigenvalues --- 0.01814 0.01884 0.01914 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02167 0.02170 Eigenvalues --- 0.02183 0.02197 0.02204 0.02206 0.02223 Eigenvalues --- 0.02243 0.02245 0.02255 0.02268 0.02425 Eigenvalues --- 0.02480 0.02512 0.02783 0.03287 0.04059 Eigenvalues --- 0.04903 0.05112 0.05331 0.05613 0.05639 Eigenvalues --- 0.05680 0.05889 0.06208 0.06700 0.06794 Eigenvalues --- 0.07866 0.08456 0.08502 0.09155 0.12670 Eigenvalues --- 0.14054 0.15179 0.15541 0.15952 0.15996 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16065 0.16107 0.16212 0.16341 0.17168 Eigenvalues --- 0.17517 0.19544 0.20518 0.21664 0.22096 Eigenvalues --- 0.22522 0.22746 0.23117 0.23903 0.24090 Eigenvalues --- 0.24378 0.24617 0.24954 0.24999 0.25068 Eigenvalues --- 0.25301 0.25617 0.25853 0.26586 0.27421 Eigenvalues --- 0.28059 0.28708 0.30204 0.31680 0.32099 Eigenvalues --- 0.32983 0.33676 0.34226 0.34452 0.34455 Eigenvalues --- 0.34541 0.34660 0.34894 0.35178 0.35343 Eigenvalues --- 0.35357 0.35391 0.35458 0.35522 0.35555 Eigenvalues --- 0.35594 0.35895 0.35954 0.36169 0.36269 Eigenvalues --- 0.36997 0.40720 0.41589 0.42324 0.42449 Eigenvalues --- 0.43030 0.44494 0.44873 0.45403 0.46203 Eigenvalues --- 0.46539 0.46600 0.47283 0.47443 0.47691 Eigenvalues --- 0.49036 0.49440 0.49660 0.49700 0.52104 Eigenvalues --- 0.52926 0.53756 0.55121 0.56313 0.61409 Eigenvalues --- 0.63736 0.67147 1.25942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.44739437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36591202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85306 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01168 0.00000 0.00000 -0.00000 -0.00000 -1.01168 D11 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-0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.129076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633135 2.627137 2 9 0 -3.562612 -1.017873 1.751508 3 9 0 -6.953661 -0.906175 -1.480684 4 8 0 -0.769906 0.275540 -1.203640 5 7 0 -2.138732 1.986179 0.763979 6 7 0 1.556311 -1.068449 0.257636 7 7 0 -1.855242 2.696678 -0.349384 8 7 0 -3.726363 3.486138 0.631520 9 7 0 8.613560 0.928132 -1.745818 10 6 0 -1.497813 -0.216171 -0.101795 11 6 0 -0.873096 -1.582570 0.305072 12 6 0 -1.381765 0.793726 1.068031 13 6 0 -2.971744 -0.418645 -0.466322 14 6 0 -0.802284 -2.536259 -0.888864 15 6 0 0.489295 -1.406011 0.914282 16 6 0 -3.934332 -0.803300 0.467796 17 6 0 -3.417795 -0.208308 -1.772191 18 6 0 2.655887 -0.964243 1.077973 19 6 0 -5.274497 -0.973786 0.158927 20 6 0 -4.752364 -0.368217 -2.134172 21 6 0 -3.260856 2.458887 1.325287 22 6 0 2.411824 -1.233741 2.402342 23 6 0 -5.660377 -0.748563 -1.155935 24 6 0 3.943018 -0.572128 0.491626 25 6 0 -2.836128 3.584627 -0.383391 26 6 0 5.139554 -0.645159 1.221753 27 6 0 3.982836 -0.109112 -0.832823 28 6 0 6.342448 -0.258849 0.652495 29 6 0 5.180350 0.278358 -1.413923 30 6 0 6.367806 0.206452 -0.671243 31 6 0 7.605525 0.604028 -1.263503 32 1 0 -1.531108 -2.008904 1.069151 33 1 0 -0.331244 1.063725 1.198429 34 1 0 -1.765283 0.383518 2.000830 35 1 0 -0.133755 -2.135260 -1.652106 36 1 0 -1.794014 -2.674827 -1.327433 37 1 0 -0.424521 -3.511301 -0.570386 38 1 0 -0.985360 1.225208 -1.278112 39 1 0 -2.686371 0.082942 -2.517843 40 1 0 -5.988726 -1.269209 0.918762 41 1 0 -5.088829 -0.202984 -3.151944 42 1 0 -3.686934 2.036016 2.224008 43 1 0 3.095116 -1.209390 3.239904 44 1 0 -2.900635 4.328054 -1.165809 45 1 0 5.137217 -1.017731 2.241081 46 1 0 3.057359 -0.055724 -1.396075 47 1 0 7.264106 -0.319676 1.222204 48 1 0 5.203983 0.638309 -2.437562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545752 4.266735 6.301748 0.000000 5 N 4.998358 3.467993 6.048782 2.944740 0.000000 6 N 2.562173 5.332690 8.687216 3.058255 4.820838 7 N 5.869889 4.596384 6.344625 2.787403 1.350834 8 N 7.094546 4.644060 5.845448 4.734595 2.188148 9 N 9.345253 12.817074 15.677160 9.421744 11.091904 10 C 3.815819 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105569 6.373360 2.395711 3.814237 12 C 3.593761 2.916355 6.358588 2.409020 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952732 4.110532 6.391155 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983085 4.293725 16 C 5.234937 1.353564 3.594928 3.737806 3.330631 17 C 6.233201 3.618401 3.615847 2.751122 3.589420 18 C 2.536747 6.255098 9.944522 4.298706 5.638436 19 C 6.554622 2.338548 2.347869 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883945 3.515761 5.730089 4.167410 1.340777 22 C 1.712540 6.013656 10.143840 5.040281 5.810308 23 C 7.505851 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623678 11.078773 5.079775 6.603544 25 C 7.016625 5.125288 6.190754 3.986494 2.087547 26 C 4.702805 8.726239 12.394239 6.453831 7.752867 27 C 4.966827 8.027353 10.984626 4.782679 6.664355 28 C 6.077176 9.994706 13.481691 7.369965 8.773995 29 C 6.285540 9.388267 12.191875 5.953971 7.824888 30 C 6.759531 10.294750 13.392334 7.157873 8.808432 31 C 8.184085 11.681102 14.638913 8.382084 10.048461 32 H 2.797448 2.361093 6.092762 3.311147 4.052533 33 H 3.241742 3.883386 7.410437 2.565852 2.075255 34 H 3.293181 2.292694 6.379931 3.357240 2.058589 35 H 4.400679 4.958850 6.931894 2.533331 5.181087 36 H 4.822413 3.918331 5.456517 3.125506 5.120333 37 H 3.893443 4.632061 7.088371 3.854928 5.911120 38 H 5.145238 4.566425 6.340698 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331751 3.833090 40 H 6.972797 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780654 3.092725 5.749151 4.832918 2.128638 43 H 2.449417 6.824759 11.106477 6.073590 6.613247 44 H 7.958346 6.126001 6.627467 4.578680 3.128731 45 H 4.435367 8.713592 12.651218 6.959364 8.009041 46 H 4.893289 7.393039 10.047435 3.846391 5.986198 47 H 6.780830 10.862111 14.484284 8.413343 9.692280 48 H 7.109436 9.856187 12.292655 6.110770 8.122936 6 7 8 9 10 6 N 0.000000 7 N 5.116967 0.000000 8 N 6.985034 2.255330 0.000000 9 N 7.602955 10.708576 12.824540 0.000000 10 C 3.191119 2.945122 4.383067 10.307866 0.000000 11 C 2.483664 4.439019 5.825762 10.025288 1.556553 12 C 3.571656 2.419601 3.596771 10.384716 1.549791 13 C 4.631376 3.311418 4.125777 11.733294 1.531780 14 C 3.005312 5.365015 6.865207 10.069483 2.546771 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501058 4.152138 4.297596 12.858754 2.570172 17 C 5.440751 3.592338 4.418367 12.084936 2.544919 18 C 1.375819 5.982472 7.793480 6.859209 4.382315 19 C 6.832177 5.042022 4.744574 14.146500 3.860738 20 C 6.783100 4.579559 4.853636 13.434257 3.840023 21 C 6.065235 2.199277 1.324105 12.360286 3.507253 22 C 2.314948 6.420906 7.942946 7.768041 4.753042 23 C 7.360781 5.196081 4.986792 14.384177 4.326846 24 C 2.448970 6.709114 8.678047 5.391744 5.484659 25 C 6.430828 1.323535 1.353612 11.832520 4.039362 26 C 3.734746 7.909711 9.799004 4.832229 6.781626 27 C 2.827977 6.495332 8.631447 4.832498 5.530224 28 C 4.870161 8.771603 10.742733 3.509812 7.876577 29 C 4.212085 7.515389 9.685207 3.509885 6.823789 30 C 5.063464 8.597868 10.693258 2.592093 7.897521 31 C 6.457866 9.732467 11.845225 1.163531 9.213743 32 H 3.327938 4.925424 5.933476 10.929983 2.141521 33 H 2.999020 2.717505 4.209074 9.417882 2.165549 34 H 4.022427 3.298834 3.917536 11.047821 2.202771 35 H 2.764331 5.292280 7.051375 9.268694 2.819046 36 H 4.039501 5.460164 6.747515 11.021522 2.763134 37 H 3.252205 6.374544 7.830127 10.137904 3.497058 38 H 3.752262 1.945368 4.033807 9.614898 1.929741 39 H 5.198975 3.496370 4.752033 11.357764 2.709138 40 H 7.576607 5.867038 5.273908 15.005167 4.724270 41 H 7.518787 5.168991 5.457155 13.820712 4.711580 42 H 6.402807 3.227060 2.154165 12.972628 3.908191 43 H 3.358825 7.255784 8.682409 7.738194 5.766145 44 H 7.142326 2.102566 2.149661 12.019674 4.873399 45 H 4.093838 8.330776 10.071671 5.636196 7.082032 46 H 2.452247 5.727559 7.916743 5.653464 4.738195 47 H 5.836949 9.732974 11.645752 3.491018 8.861992 48 H 4.845888 7.643954 9.863087 3.491092 7.148427 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827976 4.486768 17 C 3.560773 3.635429 1.395885 3.611166 4.890499 18 C 3.665163 4.403770 5.861123 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851791 5.829123 20 C 4.740600 4.792197 2.440261 4.674861 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400925 22 C 3.912917 4.503590 6.154382 4.781116 2.437235 23 C 5.074265 5.062726 2.795202 5.183459 6.522001 24 C 4.924504 5.527306 6.982489 5.318030 3.578016 25 C 5.570224 3.465677 4.006427 6.469719 6.135866 26 C 6.153942 6.679942 8.288188 6.583039 4.722112 27 C 5.200573 5.762578 6.971107 5.365777 4.115720 28 C 7.344182 7.806667 9.382508 7.655689 5.970252 29 C 6.562180 7.034704 8.236529 6.632470 5.501239 30 C 7.522263 7.964032 9.362688 7.679844 6.298477 31 C 8.895429 9.286733 10.656453 8.982929 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745377 1.088793 2.861093 4.219336 3.076706 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703142 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614356 4.907272 40 H 5.161829 5.049957 3.426965 5.636675 6.479467 41 H 5.623756 5.704730 3.426533 5.379607 7.006921 42 H 4.969323 2.862407 3.711433 6.238339 5.568107 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419493 4.448425 4.798489 7.183215 6.978389 45 H 6.339640 6.866917 8.569958 6.883324 4.849158 46 H 4.546827 5.147738 6.111157 4.615968 3.708905 47 H 8.285534 8.718630 10.374659 8.627658 6.868260 48 H 7.027462 7.462266 8.476170 6.967897 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620363 6.751628 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439582 4.090590 6.840090 4.147094 4.710092 22 C 6.648417 7.243113 1.373371 8.011243 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880777 7.709656 1.467740 9.232258 9.085486 25 C 4.602660 4.080865 7.279425 5.197969 4.728865 26 C 9.106529 9.076495 2.508204 10.473302 10.449353 27 C 8.053265 7.460670 2.478545 9.350372 8.835404 28 C 10.292850 10.057037 3.777478 11.649384 11.439944 29 C 9.369541 8.619356 3.758526 10.646387 9.979761 30 C 10.413984 9.856068 4.267156 11.731383 11.230698 31 C 11.753565 11.064910 5.695692 13.054033 12.426614 32 H 2.755103 3.856806 4.315359 3.989102 4.830075 33 H 4.123331 4.468719 3.612494 5.446813 5.718653 34 H 2.909211 4.161338 4.713265 4.189207 5.156161 35 H 4.551097 3.809525 4.075134 5.572799 4.968538 36 H 3.362503 2.986333 5.339821 4.149286 3.837071 37 H 4.553006 4.616685 4.323598 5.522060 5.572668 38 H 3.982396 2.866325 4.858344 5.029647 4.178775 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404479 1.084606 42 H 3.347716 4.591191 7.109594 3.980430 5.090109 43 H 7.567208 8.278965 2.219677 8.921791 9.548362 44 H 5.483429 4.605837 7.994867 5.958159 5.140194 45 H 9.245730 9.484183 2.740927 10.617960 10.833675 46 H 7.274382 6.487863 2.665989 8.525297 7.850746 47 H 11.234235 11.094224 4.655314 12.600594 12.476504 48 H 9.696811 8.688759 4.628169 10.915088 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711889 8.834996 0.000000 24 C 7.859888 2.536359 9.745295 0.000000 25 C 2.089800 7.649704 5.229698 8.000067 0.000000 26 C 8.956155 3.029972 11.059051 1.403609 9.169464 27 C 7.982677 3.768177 9.669791 1.403615 7.768138 28 C 10.003109 4.411597 12.148170 2.425137 10.004580 29 C 9.138487 4.951269 10.892313 2.425992 8.732544 30 C 10.088148 5.212569 12.075767 2.799652 9.808532 31 C 11.323453 6.617428 13.335113 4.228213 10.894342 32 H 4.797790 4.233791 4.856987 5.688929 5.924570 33 H 3.247337 3.775205 6.101400 4.630864 3.889928 34 H 2.645799 4.497217 5.139896 5.981275 4.132592 35 H 6.304745 4.871473 5.719498 4.864057 6.452097 36 H 5.961843 5.803190 4.323039 6.375253 6.415448 37 H 6.876156 4.697791 5.948931 5.370475 7.496866 38 H 3.671176 5.579697 5.076070 5.536361 3.129333 39 H 4.554646 7.206488 3.375042 7.309912 4.103670 40 H 4.637373 8.530621 2.164082 9.965334 5.932469 41 H 5.520204 9.390013 2.146713 9.746083 5.204378 42 H 1.080769 6.922280 4.803371 8.247407 3.149698 43 H 7.584220 1.081200 9.807875 2.945857 8.443371 44 H 3.135141 8.478649 5.778263 8.578722 1.081214 45 H 9.135271 2.738692 11.322553 2.164547 9.573075 46 H 7.324543 4.028946 8.748521 2.148134 7.000777 47 H 10.886040 5.076700 13.148450 3.409854 10.946973 48 H 9.440712 5.892825 11.027253 3.411061 8.805895 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134354 8.076458 7.512716 8.386275 33 H 5.731532 4.910481 6.825350 6.149704 7.007700 34 H 7.024380 6.427531 8.244146 7.740376 8.562620 35 H 6.187670 4.660776 7.125539 5.841404 6.979685 36 H 7.661088 6.340310 8.715450 7.574334 8.680302 37 H 6.510412 5.573918 7.606954 6.818185 7.743872 38 H 6.874748 5.163493 7.721815 6.239467 7.448167 39 H 8.704011 6.881461 9.575355 7.946202 9.241391 40 H 11.149881 10.190482 12.375361 11.514540 12.545499 41 H 11.133040 9.363881 12.047862 10.426335 11.729280 42 H 9.279014 8.530602 10.407908 9.744364 10.622032 43 H 2.927630 4.311121 4.259505 5.312222 5.292653 44 H 9.750792 8.196432 10.477619 9.042341 10.155599 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322544 3.301126 0.000000 34 H 9.925550 2.578089 1.778482 0.000000 35 H 8.218952 3.061666 4.289296 4.727585 0.000000 36 H 9.955215 2.501238 4.743042 4.520136 1.775669 37 H 9.049750 2.483912 4.905943 4.855760 1.774303 38 H 8.613326 4.033232 2.566554 3.473928 3.486810 39 H 10.381138 4.310102 4.507687 4.621380 3.490812 40 H 13.895141 4.521075 6.126002 4.662600 6.452913 41 H 12.859398 5.808302 6.570002 6.159629 5.525936 42 H 11.905165 4.726801 3.641129 2.544268 6.711846 43 H 6.626685 5.172363 4.590709 5.262712 5.934190 44 H 11.147077 6.857674 4.779879 5.184206 7.047449 45 H 4.583095 6.842689 5.943369 7.047391 6.647475 46 H 4.597680 5.562938 4.412171 5.915215 3.817491 47 H 2.673675 8.957271 7.720343 9.090138 8.141643 48 H 2.673386 8.041531 6.636275 8.266493 6.066389 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671953 2.394816 0.000000 40 H 4.961528 6.181013 6.006832 4.954202 0.000000 41 H 4.504959 6.274168 4.731749 2.501129 4.303173 42 H 6.195799 7.016032 4.496750 5.225015 4.233960 43 H 6.849209 5.674941 6.556677 8.261197 9.375898 44 H 7.091620 8.242643 3.648089 4.460368 6.723919 45 H 7.970083 6.712314 7.409550 9.223197 11.207067 46 H 5.513640 4.974561 4.242438 5.853890 9.416085 47 H 9.700356 8.515564 8.757392 10.637765 13.290268 48 H 7.821842 7.237794 6.324298 7.910282 11.839775 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432907 7.586890 0.000000 44 H 5.409551 4.166842 9.274839 0.000000 45 H 11.589675 9.337628 2.281350 10.236766 0.000000 46 H 8.334576 7.935104 4.777517 7.400556 4.298856 47 H 13.105029 11.246251 4.716268 11.429171 2.459481 48 H 10.351817 10.135691 6.332056 8.995355 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937435321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394838737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2813 2472. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001256 -0.000001761 -0.000001376 2 9 0.000000846 -0.000001202 0.000001035 3 9 -0.000000596 0.000000890 0.000002694 4 8 -0.000000521 0.000000745 0.000000677 5 7 0.000000438 -0.000000600 0.000002276 6 7 0.000000125 -0.000000181 -0.000001382 7 7 -0.000000174 0.000000254 0.000002723 8 7 0.000000292 -0.000000486 0.000004092 9 7 -0.000000812 0.000001215 -0.000003388 10 6 -0.000000011 0.000000079 0.000000507 11 6 0.000000155 -0.000000216 -0.000000609 12 6 0.000000484 -0.000000710 0.000001203 13 6 -0.000000219 0.000000264 0.000001160 14 6 -0.000000368 0.000000548 -0.000001302 15 6 0.000000442 -0.000000568 -0.000001134 16 6 0.000000193 -0.000000356 0.000001299 17 6 -0.000000821 0.000001112 0.000001481 18 6 0.000000513 -0.000000722 -0.000001853 19 6 0.000000187 -0.000000179 0.000001923 20 6 -0.000000942 0.000001345 0.000002002 21 6 0.000000507 -0.000000835 0.000003115 22 6 0.000001154 -0.000001517 -0.000001928 23 6 -0.000000657 0.000000680 0.000002104 24 6 0.000000245 -0.000000308 -0.000002154 25 6 -0.000000243 0.000000159 0.000003667 26 6 0.000000586 -0.000000745 -0.000002768 27 6 -0.000000360 0.000000572 -0.000001974 28 6 0.000000307 -0.000000390 -0.000003027 29 6 -0.000000716 0.000000939 -0.000002212 30 6 -0.000000308 0.000000501 -0.000002835 31 6 -0.000000537 0.000000894 -0.000003110 32 1 0.000000545 -0.000000741 -0.000000581 33 1 0.000000566 -0.000000820 0.000000882 34 1 0.000000936 -0.000001338 0.000001094 35 1 -0.000000742 0.000001059 -0.000001303 36 1 -0.000000577 0.000000841 -0.000000882 37 1 -0.000000225 0.000000356 -0.000002068 38 1 -0.000000635 0.000000808 0.000001272 39 1 -0.000001166 0.000001614 0.000001331 40 1 0.000000430 -0.000000682 0.000001973 41 1 -0.000001462 0.000002000 0.000002261 42 1 0.000001040 -0.000001519 0.000003086 43 1 0.000001519 -0.000002118 -0.000002188 44 1 -0.000000570 0.000000713 0.000004225 45 1 0.000001070 -0.000001404 -0.000003035 46 1 -0.000000634 0.000000914 -0.000001419 47 1 0.000000585 -0.000000732 -0.000003560 48 1 -0.000001126 0.000001626 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001454 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 0.000000028 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 18 19 36 DE= 1.27D-11 DEPred=-1.13D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00231 0.00358 0.00372 0.00640 Eigenvalues --- 0.00715 0.01026 0.01254 0.01430 0.01532 Eigenvalues --- 0.01812 0.01891 0.01918 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02172 Eigenvalues --- 0.02183 0.02197 0.02204 0.02208 0.02223 Eigenvalues --- 0.02244 0.02246 0.02256 0.02268 0.02427 Eigenvalues --- 0.02481 0.02512 0.02783 0.03291 0.04064 Eigenvalues --- 0.04900 0.05135 0.05347 0.05617 0.05641 Eigenvalues --- 0.05679 0.05889 0.06217 0.06705 0.06790 Eigenvalues --- 0.07866 0.08471 0.08528 0.09163 0.12697 Eigenvalues --- 0.14420 0.15176 0.15567 0.15955 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16012 Eigenvalues --- 0.16065 0.16109 0.16225 0.16346 0.17170 Eigenvalues --- 0.17559 0.19554 0.20528 0.21753 0.22091 Eigenvalues --- 0.22553 0.22749 0.23167 0.23931 0.24107 Eigenvalues --- 0.24399 0.24644 0.24953 0.24998 0.25075 Eigenvalues --- 0.25293 0.25626 0.25874 0.26585 0.27431 Eigenvalues --- 0.28037 0.28714 0.30237 0.31747 0.32140 Eigenvalues --- 0.33002 0.33675 0.34228 0.34452 0.34459 Eigenvalues --- 0.34574 0.34659 0.34895 0.35217 0.35343 Eigenvalues --- 0.35358 0.35402 0.35464 0.35525 0.35560 Eigenvalues --- 0.35597 0.35899 0.35966 0.36215 0.36257 Eigenvalues --- 0.37014 0.40976 0.41613 0.42328 0.42487 Eigenvalues --- 0.43042 0.44565 0.44866 0.45425 0.46196 Eigenvalues --- 0.46537 0.46730 0.47304 0.47446 0.47736 Eigenvalues --- 0.49046 0.49480 0.49705 0.50044 0.52122 Eigenvalues --- 0.52944 0.53783 0.55249 0.56343 0.61444 Eigenvalues --- 0.63694 0.67263 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.19206053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43079 0.56921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 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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 0.000023 0.000004 NO Predicted change in Energy=-1.404877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633124 2.627137 2 9 0 -3.562615 -1.017884 1.751502 3 9 0 -6.953656 -0.906177 -1.480699 4 8 0 -0.769905 0.275555 -1.203631 5 7 0 -2.138743 1.986178 0.763994 6 7 0 1.556314 -1.068446 0.257635 7 7 0 -1.855254 2.696684 -0.349365 8 7 0 -3.726381 3.486129 0.631539 9 7 0 8.613568 0.928102 -1.745830 10 6 0 -1.497813 -0.216165 -0.101791 11 6 0 -0.873093 -1.582565 0.305069 12 6 0 -1.381772 0.793726 1.068041 13 6 0 -2.971743 -0.418642 -0.466323 14 6 0 -0.802279 -2.536247 -0.888871 15 6 0 0.489297 -1.406005 0.914281 16 6 0 -3.934333 -0.803305 0.467790 17 6 0 -3.417791 -0.208298 -1.772192 18 6 0 2.655889 -0.964238 1.077972 19 6 0 -5.274496 -0.973793 0.158917 20 6 0 -4.752358 -0.368208 -2.134178 21 6 0 -3.260871 2.458877 1.325302 22 6 0 2.411824 -1.233731 2.402342 23 6 0 -5.660373 -0.748563 -1.155945 24 6 0 3.943021 -0.572128 0.491624 25 6 0 -2.836144 3.584628 -0.383370 26 6 0 5.139552 -0.645126 1.221763 27 6 0 3.982846 -0.109152 -0.832839 28 6 0 6.342447 -0.258823 0.652502 29 6 0 5.180361 0.278310 -1.413942 30 6 0 6.367812 0.206438 -0.671250 31 6 0 7.605532 0.604005 -1.263513 32 1 0 -1.531105 -2.008903 1.069147 33 1 0 -0.331252 1.063728 1.198443 34 1 0 -1.765291 0.383511 2.000837 35 1 0 -0.133751 -2.135244 -1.652110 36 1 0 -1.794008 -2.674816 -1.327441 37 1 0 -0.424513 -3.511290 -0.570397 38 1 0 -0.985363 1.225221 -1.278099 39 1 0 -2.686366 0.082959 -2.517841 40 1 0 -5.988726 -1.269222 0.918747 41 1 0 -5.088822 -0.202971 -3.151950 42 1 0 -3.686948 2.036000 2.224020 43 1 0 3.095116 -1.209381 3.239905 44 1 0 -2.900652 4.328059 -1.165784 45 1 0 5.137211 -1.017664 2.241103 46 1 0 3.057373 -0.055789 -1.396099 47 1 0 7.264101 -0.319624 1.222220 48 1 0 5.203999 0.638230 -2.437591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545745 4.266735 6.301749 0.000000 5 N 4.998350 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332694 8.687216 3.058256 4.820848 7 N 5.869881 4.596383 6.344621 2.787404 1.350834 8 N 7.094539 4.644057 5.845443 4.734595 2.188148 9 N 9.345254 12.817084 15.677160 9.421749 11.091931 10 C 3.815815 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593754 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952736 4.110529 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255103 9.944523 4.298704 5.638443 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883938 3.515759 5.730087 4.167411 1.340777 22 C 1.712540 6.013660 10.143841 5.040276 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623684 11.078773 5.079776 6.603557 25 C 7.016617 5.125285 6.190748 3.986494 2.087547 26 C 4.702805 8.726241 12.394238 6.453826 7.752864 27 C 4.966828 8.027365 10.984628 4.782690 6.664393 28 C 6.077177 9.994710 13.481690 7.369962 8.773999 29 C 6.285541 9.388279 12.191876 5.953982 7.824928 30 C 6.759532 10.294759 13.392334 7.157877 8.808455 31 C 8.184086 11.681111 14.638913 8.382089 10.048487 32 H 2.797449 2.361093 6.092765 3.311147 4.052532 33 H 3.241733 3.883386 7.410436 2.565852 2.075255 34 H 3.293175 2.292695 6.379931 3.357240 2.058589 35 H 4.400682 4.958849 6.931889 2.533333 5.181088 36 H 4.822416 3.918327 5.456513 3.125508 5.120333 37 H 3.893450 4.632060 7.088369 3.854928 5.911120 38 H 5.145231 4.566424 6.340696 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762140 5.369353 42 H 5.780648 3.092723 5.749150 4.832918 2.128638 43 H 2.449417 6.824763 11.106478 6.073584 6.613245 44 H 7.958338 6.125999 6.627460 4.578680 3.128731 45 H 4.435366 8.713591 12.651217 6.959354 8.009021 46 H 4.893291 7.393055 10.047438 3.846412 5.986255 47 H 6.780830 10.862112 14.484282 8.413337 9.692274 48 H 7.109437 9.856203 12.292657 6.110787 8.122990 6 7 8 9 10 6 N 0.000000 7 N 5.116976 0.000000 8 N 6.985043 2.255330 0.000000 9 N 7.602955 10.708605 12.824575 0.000000 10 C 3.191123 2.945122 4.383066 10.307873 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571665 2.419601 3.596771 10.384737 1.549791 13 C 4.631378 3.311416 4.125775 11.733299 1.531780 14 C 3.005308 5.365015 6.865205 10.069473 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152136 4.297593 12.858760 2.570172 17 C 5.440751 3.592336 4.418364 12.084937 2.544919 18 C 1.375819 5.982479 7.793487 6.859209 4.382317 19 C 6.832179 5.042020 4.744569 14.146505 3.860738 20 C 6.783100 4.579556 4.853632 13.434256 3.840023 21 C 6.065245 2.199277 1.324105 12.360317 3.507252 22 C 2.314948 6.420904 7.942946 7.768042 4.753040 23 C 7.360782 5.196078 4.986787 14.384178 4.326846 24 C 2.448970 6.709127 8.678062 5.391744 5.484663 25 C 6.430837 1.323535 1.353612 11.832554 4.039361 26 C 3.734748 7.909706 9.799000 4.832229 6.781624 27 C 2.827974 6.495373 8.631491 4.832498 5.530236 28 C 4.870162 8.771605 10.742738 3.509812 7.876577 29 C 4.212083 7.515433 9.685254 3.509885 6.823801 30 C 5.063464 8.597892 10.693286 2.592093 7.897527 31 C 6.457866 9.732494 11.845257 1.163531 9.213750 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999032 2.717505 4.209074 9.417906 2.165549 34 H 4.022436 3.298834 3.917536 11.047842 2.202771 35 H 2.764327 5.292281 7.051374 9.268682 2.819046 36 H 4.039498 5.460164 6.747512 11.021512 2.763135 37 H 3.252199 6.374544 7.830125 10.137888 3.497058 38 H 3.752267 1.945369 4.033808 9.614912 1.929741 39 H 5.198974 3.496368 4.752031 11.357763 2.709138 40 H 7.576609 5.867036 5.273904 15.005173 4.724270 41 H 7.518786 5.168988 5.457151 13.820709 4.711580 42 H 6.402816 3.227060 2.154165 12.972658 3.908191 43 H 3.358825 7.255781 8.682408 7.738198 5.766143 44 H 7.142335 2.102566 2.149661 12.019710 4.873399 45 H 4.093842 8.330754 10.071649 5.636196 7.082026 46 H 2.452242 5.727622 7.916806 5.653465 4.738214 47 H 5.836951 9.732966 11.645744 3.491018 8.861989 48 H 4.845884 7.644015 9.863152 3.491092 7.148443 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403776 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829124 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527317 6.982492 5.318026 3.578016 25 C 5.570224 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679940 8.288187 6.583044 4.722114 27 C 5.200570 5.762609 6.971114 5.365758 4.115719 28 C 7.344183 7.806670 9.382508 7.655691 5.970253 29 C 6.562177 7.034734 8.236536 6.632452 5.501238 30 C 7.522262 7.964050 9.362692 7.679836 6.298477 31 C 8.895428 9.286753 10.656457 8.982919 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745378 1.088793 2.861093 4.219335 3.076709 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636672 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568109 43 H 4.949668 5.363950 7.153193 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339645 6.866902 8.569955 6.883340 4.849162 46 H 4.546821 5.147783 6.111169 4.615936 3.708901 47 H 8.285537 8.718626 10.374657 8.627666 6.868262 48 H 7.027458 7.462306 8.476181 6.967871 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090589 6.840098 4.147091 4.710090 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602656 4.080861 7.279431 5.197964 4.728860 26 C 9.106530 9.076492 2.508205 10.473303 10.449350 27 C 8.053273 7.460673 2.478545 9.350378 8.835406 28 C 10.292851 10.057034 3.777479 11.649385 11.439941 29 C 9.369549 8.619359 3.758526 10.646393 9.979762 30 C 10.413989 9.856069 4.267157 11.731387 11.230697 31 C 11.753571 11.064910 5.695692 13.054037 12.426613 32 H 2.755105 3.856808 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612502 5.446813 5.718653 34 H 2.909211 4.161339 4.713273 4.189208 5.156161 35 H 4.551094 3.809522 4.075132 5.572795 4.968534 36 H 3.362498 2.986333 5.339820 4.149281 3.837069 37 H 4.553005 4.616685 4.323595 5.522058 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591190 7.109602 3.980428 5.090108 43 H 7.567210 8.278963 2.219678 8.921793 9.548361 44 H 5.483425 4.605833 7.994874 5.958154 5.140188 45 H 9.245728 9.484179 2.740928 10.617959 10.833672 46 H 7.274394 6.487869 2.665989 8.525306 7.850749 47 H 11.234235 11.094220 4.655314 12.600594 12.476501 48 H 9.696823 8.688764 4.628169 10.915096 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711887 8.834997 0.000000 24 C 7.859903 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229693 8.000082 0.000000 26 C 8.956152 3.029971 11.059050 1.403609 9.169460 27 C 7.982718 3.768180 9.669795 1.403615 7.768182 28 C 10.003113 4.411596 12.148170 2.425137 10.004583 29 C 9.138530 4.951271 10.892316 2.425992 8.732592 30 C 10.088173 5.212570 12.075768 2.799652 9.808559 31 C 11.323481 6.617429 13.335114 4.228213 10.894373 32 H 4.797788 4.233791 4.856990 5.688929 5.924569 33 H 3.247337 3.775203 6.101400 4.630878 3.889929 34 H 2.645799 4.497218 5.139896 5.981287 4.132591 35 H 6.304745 4.871474 5.719494 4.864052 6.452097 36 H 5.961840 5.803191 4.323036 6.375249 6.415446 37 H 6.876154 4.697793 5.948929 5.370467 7.496865 38 H 3.671177 5.579693 5.076068 5.536366 3.129334 39 H 4.554645 7.206484 3.375042 7.309910 4.103667 40 H 4.637370 8.530625 2.164082 9.965339 5.932465 41 H 5.520202 9.390011 2.146713 9.746081 5.204373 42 H 1.080769 6.922281 4.803370 8.247421 3.149698 43 H 7.584220 1.081200 9.807876 2.945858 8.443369 44 H 3.135141 8.478646 5.778257 8.578736 1.081214 45 H 9.135251 2.738688 11.322551 2.164548 9.573052 46 H 7.324600 4.028949 8.748526 2.148134 7.000842 47 H 10.886034 5.076699 13.148448 3.409854 10.946965 48 H 9.440770 5.892829 11.027257 3.411061 8.805962 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134351 8.076459 7.512713 8.386274 33 H 5.731529 4.910519 6.825354 6.149741 7.007721 34 H 7.024380 6.427559 8.244151 7.740404 8.562637 35 H 6.187676 4.660755 7.125541 5.841384 6.979676 36 H 7.661093 6.340293 8.715452 7.574316 8.680294 37 H 6.510420 5.573889 7.606956 6.818157 7.743859 38 H 6.874743 5.163517 7.721814 6.239491 7.448178 39 H 8.704007 6.881463 9.575351 7.946203 9.241389 40 H 11.149883 10.190489 12.375364 11.514547 12.545505 41 H 11.133037 9.363880 12.047858 10.426333 11.729277 42 H 9.279012 8.530639 10.407913 9.744404 10.622056 43 H 2.927627 4.311126 4.259504 5.312228 5.292657 44 H 9.750787 8.196478 10.477621 9.042391 10.155627 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322567 3.301125 0.000000 34 H 9.925569 2.578088 1.778482 0.000000 35 H 8.218942 3.061666 4.289299 4.727586 0.000000 36 H 9.955206 2.501238 4.743043 4.520135 1.775669 37 H 9.049735 2.483911 4.905944 4.855760 1.774302 38 H 8.613339 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310104 4.507687 4.621381 3.490810 40 H 13.895147 4.521077 6.126002 4.662601 6.452909 41 H 12.859395 5.808305 6.570002 6.159629 5.525932 42 H 11.905193 4.726800 3.641128 2.544267 6.711846 43 H 6.626688 5.172364 4.590707 5.262713 5.934191 44 H 11.147109 6.857672 4.779879 5.184206 7.047449 45 H 4.583094 6.842695 5.943351 7.047379 6.647491 46 H 4.597680 5.562933 4.412227 5.915255 3.817453 47 H 2.673675 8.957273 7.720338 9.090136 8.141651 48 H 2.673386 8.041527 6.636324 8.266530 6.066360 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821818 0.000000 39 H 3.133477 4.671953 2.394814 0.000000 40 H 4.961523 6.181010 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731746 2.501129 4.303173 42 H 6.195795 7.016030 4.496750 5.225015 4.233959 43 H 6.849210 5.674943 6.556672 8.261193 9.375902 44 H 7.091619 8.242642 3.648089 4.460364 6.723914 45 H 7.970098 6.712338 7.409536 9.223192 11.207068 46 H 5.513612 4.974515 4.242478 5.853895 9.416095 47 H 9.700363 8.515574 8.757385 10.637759 13.290269 48 H 7.821817 7.237754 6.324332 7.910286 11.839784 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432905 7.586891 0.000000 44 H 5.409545 4.166842 9.274836 0.000000 45 H 11.589672 9.337609 2.281340 10.236742 0.000000 46 H 8.334576 7.935157 4.777523 7.400624 4.298856 47 H 13.105025 11.246246 4.716265 11.429162 2.459481 48 H 10.351816 10.135745 6.332063 8.995427 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934776818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392180211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3021 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001250 -0.000001733 -0.000001416 2 9 0.000000836 -0.000001195 0.000001002 3 9 -0.000000656 0.000000886 0.000002678 4 8 -0.000000556 0.000000788 0.000000572 5 7 0.000000486 -0.000000488 0.000002116 6 7 0.000000199 -0.000000156 -0.000001383 7 7 -0.000000316 0.000000201 0.000002789 8 7 0.000000181 -0.000000311 0.000003988 9 7 -0.000000827 0.000001218 -0.000003367 10 6 -0.000000011 0.000000063 0.000000586 11 6 0.000000197 -0.000000219 -0.000000595 12 6 0.000000470 -0.000000686 0.000001209 13 6 -0.000000173 0.000000256 0.000001143 14 6 -0.000000381 0.000000552 -0.000001252 15 6 0.000000364 -0.000000627 -0.000001090 16 6 0.000000226 -0.000000381 0.000001411 17 6 -0.000000848 0.000001114 0.000001428 18 6 0.000000621 -0.000000687 -0.000001784 19 6 0.000000065 -0.000000168 0.000001813 20 6 -0.000001005 0.000001326 0.000002019 21 6 0.000000636 -0.000001021 0.000003234 22 6 0.000001151 -0.000001540 -0.000001999 23 6 -0.000000499 0.000000696 0.000002157 24 6 0.000000187 -0.000000307 -0.000002196 25 6 -0.000000057 0.000000088 0.000003659 26 6 0.000000500 -0.000000778 -0.000002819 27 6 -0.000000382 0.000000552 -0.000001813 28 6 0.000000316 -0.000000432 -0.000002975 29 6 -0.000000805 0.000000973 -0.000002261 30 6 -0.000000369 0.000000468 -0.000002762 31 6 -0.000000372 0.000000954 -0.000003220 32 1 0.000000522 -0.000000731 -0.000000575 33 1 0.000000545 -0.000000815 0.000000878 34 1 0.000000935 -0.000001354 0.000001112 35 1 -0.000000732 0.000001072 -0.000001317 36 1 -0.000000591 0.000000836 -0.000000895 37 1 -0.000000220 0.000000351 -0.000002075 38 1 -0.000000598 0.000000798 0.000001289 39 1 -0.000001158 0.000001607 0.000001333 40 1 0.000000454 -0.000000675 0.000001990 41 1 -0.000001446 0.000001997 0.000002277 42 1 0.000000987 -0.000001529 0.000003140 43 1 0.000001518 -0.000002108 -0.000002213 44 1 -0.000000597 0.000000729 0.000004225 45 1 0.000001079 -0.000001441 -0.000003038 46 1 -0.000000622 0.000000948 -0.000001435 47 1 0.000000610 -0.000000751 -0.000003570 48 1 -0.000001114 0.000001661 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000034 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 18 19 37 DE= -3.00D-11 DEPred=-1.40D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00272 0.00330 0.00372 0.00627 Eigenvalues --- 0.00718 0.01020 0.01207 0.01436 0.01532 Eigenvalues --- 0.01813 0.01888 0.01916 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02167 0.02170 Eigenvalues --- 0.02182 0.02197 0.02205 0.02207 0.02222 Eigenvalues --- 0.02244 0.02247 0.02256 0.02268 0.02427 Eigenvalues --- 0.02479 0.02512 0.02782 0.03295 0.04056 Eigenvalues --- 0.04899 0.05097 0.05331 0.05611 0.05640 Eigenvalues --- 0.05680 0.05895 0.06207 0.06698 0.06804 Eigenvalues --- 0.07868 0.08472 0.08503 0.09157 0.12642 Eigenvalues --- 0.13967 0.15135 0.15507 0.15953 0.15996 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16064 0.16110 0.16203 0.16343 0.17167 Eigenvalues --- 0.17511 0.19585 0.20521 0.21614 0.22089 Eigenvalues --- 0.22512 0.22741 0.23082 0.23887 0.24112 Eigenvalues --- 0.24346 0.24629 0.24957 0.25000 0.25078 Eigenvalues --- 0.25294 0.25603 0.25851 0.26572 0.27399 Eigenvalues --- 0.28052 0.28707 0.30246 0.31670 0.32065 Eigenvalues --- 0.32958 0.33655 0.34226 0.34451 0.34452 Eigenvalues --- 0.34532 0.34660 0.34898 0.35168 0.35343 Eigenvalues --- 0.35357 0.35395 0.35458 0.35527 0.35549 Eigenvalues --- 0.35598 0.35897 0.35956 0.36169 0.36243 Eigenvalues --- 0.36983 0.40864 0.41617 0.42249 0.42372 Eigenvalues --- 0.43042 0.44500 0.44854 0.45373 0.46180 Eigenvalues --- 0.46532 0.46584 0.47236 0.47439 0.47695 Eigenvalues --- 0.49034 0.49236 0.49586 0.49699 0.52109 Eigenvalues --- 0.52815 0.53732 0.55012 0.56331 0.61295 Eigenvalues --- 0.63618 0.67093 1.25974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.43595379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50671278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 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D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.682051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633133 2.627139 2 9 0 -3.562611 -1.017870 1.751510 3 9 0 -6.953661 -0.906179 -1.480683 4 8 0 -0.769906 0.275539 -1.203640 5 7 0 -2.138732 1.986181 0.763975 6 7 0 1.556311 -1.068448 0.257638 7 7 0 -1.855241 2.696678 -0.349389 8 7 0 -3.726364 3.486138 0.631512 9 7 0 8.613560 0.928134 -1.745817 10 6 0 -1.497813 -0.216171 -0.101794 11 6 0 -0.873096 -1.582569 0.305074 12 6 0 -1.381765 0.793728 1.068030 13 6 0 -2.971744 -0.418646 -0.466321 14 6 0 -0.802284 -2.536260 -0.888860 15 6 0 0.489295 -1.406009 0.914284 16 6 0 -3.934332 -0.803300 0.467797 17 6 0 -3.417795 -0.208311 -1.772190 18 6 0 2.655887 -0.964242 1.077974 19 6 0 -5.274497 -0.973787 0.158929 20 6 0 -4.752363 -0.368221 -2.134172 21 6 0 -3.260857 2.458889 1.325282 22 6 0 2.411824 -1.233739 2.402343 23 6 0 -5.660377 -0.748566 -1.155934 24 6 0 3.943018 -0.572128 0.491627 25 6 0 -2.836128 3.584626 -0.383398 26 6 0 5.139557 -0.645177 1.221748 27 6 0 3.982834 -0.109094 -0.832816 28 6 0 6.342450 -0.258866 0.652489 29 6 0 5.180347 0.278376 -1.413916 30 6 0 6.367805 0.206454 -0.671242 31 6 0 7.605525 0.604030 -1.263502 32 1 0 -1.531108 -2.008902 1.069155 33 1 0 -0.331244 1.063728 1.198428 34 1 0 -1.765284 0.383522 2.000829 35 1 0 -0.133756 -2.135262 -1.652102 36 1 0 -1.794014 -2.674828 -1.327429 37 1 0 -0.424521 -3.511301 -0.570381 38 1 0 -0.985360 1.225206 -1.278113 39 1 0 -2.686371 0.082938 -2.517844 40 1 0 -5.988725 -1.269208 0.918764 41 1 0 -5.088829 -0.202991 -3.151944 42 1 0 -3.686936 2.036019 2.224003 43 1 0 3.095117 -1.209387 3.239905 44 1 0 -2.900634 4.328052 -1.165818 45 1 0 5.137221 -1.017763 2.241070 46 1 0 3.057354 -0.055693 -1.396063 47 1 0 7.264111 -0.319707 1.222193 48 1 0 5.203978 0.638342 -2.437550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545752 4.266735 6.301749 0.000000 5 N 4.998361 3.467994 6.048783 2.944740 0.000000 6 N 2.562173 5.332690 8.687215 3.058254 4.820838 7 N 5.869891 4.596385 6.344626 2.787402 1.350834 8 N 7.094549 4.644060 5.845448 4.734594 2.188148 9 N 9.345253 12.817074 15.677160 9.421744 11.091903 10 C 3.815820 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105569 6.373359 2.395711 3.814237 12 C 3.593763 2.916355 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952732 4.110531 6.391154 2.829549 4.997042 15 C 1.749197 4.155664 7.834749 2.983084 4.293725 16 C 5.234937 1.353564 3.594928 3.737806 3.330631 17 C 6.233202 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255098 9.944522 4.298706 5.638437 19 C 6.554622 2.338549 2.347869 4.869163 4.354367 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883948 3.515761 5.730089 4.167409 1.340777 22 C 1.712540 6.013657 10.143841 5.040282 5.810310 23 C 7.505851 3.595327 1.342717 4.996776 4.854572 24 C 3.975752 7.623678 11.078772 5.079775 6.603545 25 C 7.016627 5.125288 6.190754 3.986493 2.087547 26 C 4.702805 8.726241 12.394239 6.453834 7.752876 27 C 4.966826 8.027350 10.984625 4.782675 6.664345 28 C 6.077176 9.994708 13.481692 7.369967 8.774003 29 C 6.285539 9.388264 12.191873 5.953968 7.824879 30 C 6.759531 10.294750 13.392334 7.157872 8.808431 31 C 8.184085 11.681101 14.638913 8.382084 10.048460 32 H 2.797448 2.361093 6.092762 3.311147 4.052533 33 H 3.241744 3.883386 7.410437 2.565852 2.075255 34 H 3.293184 2.292694 6.379931 3.357240 2.058589 35 H 4.400678 4.958850 6.931893 2.533331 5.181087 36 H 4.822413 3.918331 5.456516 3.125506 5.120333 37 H 3.893442 4.632061 7.088369 3.854928 5.911120 38 H 5.145239 4.566425 6.340698 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331751 3.833090 40 H 6.972797 2.577337 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762140 5.369355 42 H 5.780657 3.092724 5.749149 4.832917 2.128638 43 H 2.449418 6.824760 11.106477 6.073590 6.613249 44 H 7.958348 6.126002 6.627468 4.578679 3.128731 45 H 4.435367 8.713596 12.651219 6.959368 8.009057 46 H 4.893288 7.393034 10.047433 3.846383 5.986178 47 H 6.780830 10.862114 14.484285 8.413347 9.692293 48 H 7.109435 9.856183 12.292653 6.110765 8.122920 6 7 8 9 10 6 N 0.000000 7 N 5.116966 0.000000 8 N 6.985034 2.255330 0.000000 9 N 7.602956 10.708574 12.824539 0.000000 10 C 3.191119 2.945122 4.383066 10.307866 0.000000 11 C 2.483664 4.439019 5.825761 10.025289 1.556553 12 C 3.571656 2.419601 3.596771 10.384716 1.549791 13 C 4.631376 3.311419 4.125776 11.733294 1.531780 14 C 3.005312 5.365015 6.865206 10.069484 2.546771 15 C 1.297557 4.891396 6.464120 8.861605 2.529175 16 C 5.501058 4.152138 4.297596 12.858754 2.570172 17 C 5.440750 3.592339 4.418366 12.084936 2.544919 18 C 1.375819 5.982473 7.793481 6.859209 4.382315 19 C 6.832177 5.042024 4.744573 14.146500 3.860738 20 C 6.783100 4.579560 4.853634 13.434257 3.840023 21 C 6.065235 2.199277 1.324105 12.360285 3.507252 22 C 2.314948 6.420908 7.942949 7.768040 4.753043 23 C 7.360781 5.196083 4.986791 14.384177 4.326846 24 C 2.448970 6.709114 8.678048 5.391744 5.484660 25 C 6.430827 1.323535 1.353612 11.832518 4.039361 26 C 3.734744 7.909719 9.799015 4.832230 6.781628 27 C 2.827978 6.495320 8.631436 4.832498 5.530221 28 C 4.870160 8.771611 10.742743 3.509812 7.876579 29 C 4.212086 7.515378 9.685196 3.509885 6.823786 30 C 5.063464 8.597866 10.693258 2.592093 7.897520 31 C 6.457867 9.732465 11.845224 1.163531 9.213743 32 H 3.327938 4.925424 5.933476 10.929983 2.141521 33 H 2.999021 2.717505 4.209074 9.417881 2.165549 34 H 4.022428 3.298834 3.917537 11.047821 2.202771 35 H 2.764331 5.292279 7.051374 9.268695 2.819046 36 H 4.039501 5.460164 6.747513 11.021523 2.763134 37 H 3.252206 6.374543 7.830126 10.137906 3.497058 38 H 3.752262 1.945367 4.033806 9.614898 1.929741 39 H 5.198975 3.496371 4.752031 11.357764 2.709138 40 H 7.576607 5.867039 5.273908 15.005167 4.724270 41 H 7.518787 5.168993 5.457153 13.820713 4.711580 42 H 6.402808 3.227060 2.154165 12.972628 3.908190 43 H 3.358825 7.255786 8.682412 7.738193 5.766146 44 H 7.142325 2.102566 2.149661 12.019672 4.873399 45 H 4.093836 8.330792 10.071691 5.636197 7.082037 46 H 2.452250 5.727536 7.916721 5.653465 4.738188 47 H 5.836948 9.732987 11.645767 3.491018 8.861996 48 H 4.845889 7.643935 9.863067 3.491092 7.148422 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486768 17 C 3.560773 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403771 5.861123 4.277689 2.217222 19 C 4.445706 4.370804 2.449854 4.851790 5.829123 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400926 22 C 3.912917 4.503592 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183458 6.522001 24 C 4.924504 5.527307 6.982489 5.318030 3.578016 25 C 5.570223 3.465677 4.006426 6.469717 6.135866 26 C 6.153941 6.679949 8.288190 6.583034 4.722111 27 C 5.200574 5.762571 6.971104 5.365783 4.115721 28 C 7.344181 7.806673 9.382510 7.655685 5.970251 29 C 6.562181 7.034697 8.236527 6.632476 5.501240 30 C 7.522263 7.964032 9.362688 7.679845 6.298477 31 C 8.895429 9.286733 10.656453 8.982930 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745378 1.088794 2.861093 4.219336 3.076707 35 H 2.163939 4.187557 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703143 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614356 4.907272 40 H 5.161829 5.049957 3.426965 5.636674 6.479466 41 H 5.623755 5.704730 3.426533 5.379606 7.006921 42 H 4.969322 2.862407 3.711431 6.238338 5.568108 43 H 4.949668 5.363953 7.153195 5.830697 3.498211 44 H 6.419492 4.448425 4.798489 7.183213 6.978388 45 H 6.339637 6.866929 8.569961 6.883315 4.849156 46 H 4.546829 5.147723 6.111152 4.615980 3.708906 47 H 8.285533 8.718640 10.374661 8.627652 6.868259 48 H 7.027464 7.462255 8.476166 6.967906 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620363 6.751628 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439582 4.090589 6.840092 4.147093 4.710091 22 C 6.648417 7.243113 1.373371 8.011243 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880777 7.709655 1.467740 9.232258 9.085486 25 C 4.602660 4.080864 7.279426 5.197969 4.728865 26 C 9.106531 9.076496 2.508204 10.473303 10.449353 27 C 8.053262 7.460668 2.478544 9.350370 8.835403 28 C 10.292851 10.057038 3.777478 11.649385 11.439945 29 C 9.369538 8.619354 3.758526 10.646385 9.979759 30 C 10.413983 9.856068 4.267156 11.731383 11.230698 31 C 11.753565 11.064910 5.695692 13.054033 12.426614 32 H 2.755103 3.856806 4.315359 3.989101 4.830074 33 H 4.123331 4.468719 3.612496 5.446813 5.718653 34 H 2.909211 4.161338 4.713267 4.189208 5.156161 35 H 4.551097 3.809524 4.075133 5.572798 4.968537 36 H 3.362502 2.986332 5.339821 4.149285 3.837069 37 H 4.553006 4.616685 4.323598 5.522059 5.572667 38 H 3.982396 2.866326 4.858344 5.029648 4.178775 39 H 3.355127 1.084346 6.524279 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404479 1.084606 42 H 3.347715 4.591189 7.109596 3.980428 5.090107 43 H 7.567209 8.278966 2.219677 8.921791 9.548362 44 H 5.483430 4.605837 7.994868 5.958160 5.140194 45 H 9.245733 9.484185 2.740926 10.617962 10.833676 46 H 7.274378 6.487859 2.665989 8.525294 7.850743 47 H 11.234238 11.094226 4.655314 12.600596 12.476506 48 H 9.696808 8.688756 4.628169 10.915085 10.011690 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711888 8.834996 0.000000 24 C 7.859889 2.536359 9.745295 0.000000 25 C 2.089800 7.649706 5.229698 8.000068 0.000000 26 C 8.956165 3.029973 11.059051 1.403609 9.169474 27 C 7.982667 3.768176 9.669790 1.403615 7.768125 28 C 10.003118 4.411597 12.148171 2.425137 10.004588 29 C 9.138477 4.951267 10.892312 2.425992 8.732532 30 C 10.088147 5.212568 12.075767 2.799652 9.808531 31 C 11.323452 6.617427 13.335113 4.228213 10.894340 32 H 4.797789 4.233791 4.856987 5.688929 5.924570 33 H 3.247337 3.775207 6.101400 4.630864 3.889928 34 H 2.645799 4.497219 5.139896 5.981276 4.132592 35 H 6.304744 4.871473 5.719497 4.864056 6.452096 36 H 5.961841 5.803190 4.323038 6.375252 6.415446 37 H 6.876155 4.697790 5.948929 5.370474 7.496865 38 H 3.671175 5.579698 5.076070 5.536361 3.129332 39 H 4.554644 7.206488 3.375042 7.309912 4.103669 40 H 4.637373 8.530622 2.164082 9.965334 5.932470 41 H 5.520202 9.390013 2.146713 9.746083 5.204378 42 H 1.080769 6.922283 4.803369 8.247409 3.149698 43 H 7.584223 1.081200 9.807876 2.945856 8.443373 44 H 3.135141 8.478650 5.778263 8.578721 1.081214 45 H 9.135289 2.738694 11.322554 2.164547 9.573093 46 H 7.324523 4.028944 8.748518 2.148134 7.000753 47 H 10.886054 5.076701 13.148452 3.409854 10.946988 48 H 9.440695 5.892824 11.027250 3.411061 8.805874 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810345 6.134355 8.076457 7.512717 8.386275 33 H 5.731541 4.910471 6.825357 6.149696 7.007699 34 H 7.024387 6.427524 8.244152 7.740370 8.562620 35 H 6.187664 4.660782 7.125535 5.841410 6.979686 36 H 7.661083 6.340315 8.715446 7.574339 8.680303 37 H 6.510404 5.573927 7.606947 6.818193 7.743873 38 H 6.874754 5.163486 7.721820 6.239461 7.448167 39 H 8.704013 6.881459 9.575357 7.946200 9.241390 40 H 11.149882 10.190480 12.375362 11.514538 12.545499 41 H 11.133040 9.363879 12.047862 10.426334 11.729280 42 H 9.279025 8.530593 10.407917 9.744356 10.622033 43 H 2.927632 4.311119 4.259505 5.312220 5.292652 44 H 9.750802 8.196419 10.477627 9.042327 10.155597 45 H 1.085285 3.406915 2.133563 3.878242 3.390370 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149340 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322543 3.301126 0.000000 34 H 9.925550 2.578090 1.778482 0.000000 35 H 8.218953 3.061666 4.289296 4.727586 0.000000 36 H 9.955216 2.501238 4.743042 4.520137 1.775669 37 H 9.049752 2.483912 4.905943 4.855761 1.774303 38 H 8.613325 4.033232 2.566554 3.473928 3.486810 39 H 10.381138 4.310102 4.507687 4.621380 3.490812 40 H 13.895141 4.521075 6.126002 4.662600 6.452912 41 H 12.859398 5.808302 6.570002 6.159629 5.525935 42 H 11.905165 4.726801 3.641129 2.544268 6.711845 43 H 6.626684 5.172363 4.590711 5.262715 5.934189 44 H 11.147074 6.857673 4.779879 5.184206 7.047448 45 H 4.583096 6.842687 5.943385 7.047403 6.647465 46 H 4.597680 5.562941 4.412152 5.915203 3.817505 47 H 2.673675 8.957269 7.720354 9.090147 8.141636 48 H 2.673386 8.041533 6.636262 8.266484 6.066400 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133474 4.671952 2.394816 0.000000 40 H 4.961528 6.181012 6.006833 4.954202 0.000000 41 H 4.504958 6.274166 4.731749 2.501129 4.303173 42 H 6.195797 7.016031 4.496749 5.225013 4.233959 43 H 6.849209 5.674940 6.556678 8.261197 9.375899 44 H 7.091619 8.242642 3.648087 4.460367 6.723920 45 H 7.970074 6.712300 7.409559 9.223199 11.207070 46 H 5.513651 4.974579 4.242423 5.853886 9.416082 47 H 9.700350 8.515554 8.757400 10.637767 13.290270 48 H 7.821851 7.237808 6.324287 7.910279 11.839772 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432907 7.586894 0.000000 44 H 5.409551 4.166842 9.274840 0.000000 45 H 11.589675 9.337646 2.281355 10.236784 0.000000 46 H 8.334574 7.935086 4.777514 7.400531 4.298856 47 H 13.105030 11.246266 4.716270 11.429186 2.459482 48 H 10.351815 10.135676 6.332053 8.995332 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937652090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395055413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 442. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3065 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 442. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3345 2805. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001243 -0.000001740 -0.000001360 2 9 0.000000830 -0.000001201 0.000001042 3 9 -0.000000643 0.000000887 0.000002681 4 8 -0.000000530 0.000000706 0.000000654 5 7 0.000000260 -0.000000587 0.000002495 6 7 0.000000053 -0.000000170 -0.000001380 7 7 -0.000000037 0.000000188 0.000002555 8 7 0.000000371 -0.000000679 0.000004160 9 7 -0.000000867 0.000001199 -0.000003362 10 6 -0.000000045 0.000000009 0.000000517 11 6 0.000000109 -0.000000168 -0.000000635 12 6 0.000000544 -0.000000760 0.000001186 13 6 -0.000000259 0.000000278 0.000001109 14 6 -0.000000371 0.000000529 -0.000001306 15 6 0.000000579 -0.000000591 -0.000001159 16 6 0.000000216 -0.000000344 0.000001242 17 6 -0.000000760 0.000001109 0.000001563 18 6 0.000000371 -0.000000734 -0.000001924 19 6 0.000000209 -0.000000179 0.000001951 20 6 -0.000000935 0.000001351 0.000001981 21 6 0.000000495 -0.000000753 0.000003059 22 6 0.000001153 -0.000001572 -0.000001816 23 6 -0.000000631 0.000000680 0.000002130 24 6 0.000000329 -0.000000293 -0.000002137 25 6 -0.000000379 0.000000327 0.000003748 26 6 0.000000672 -0.000000740 -0.000002762 27 6 -0.000000357 0.000000611 -0.000002060 28 6 0.000000279 -0.000000367 -0.000003090 29 6 -0.000000602 0.000000932 -0.000002169 30 6 -0.000000319 0.000000503 -0.000002846 31 6 -0.000000586 0.000000879 -0.000003088 32 1 0.000000560 -0.000000735 -0.000000578 33 1 0.000000576 -0.000000802 0.000000889 34 1 0.000000926 -0.000001330 0.000001080 35 1 -0.000000745 0.000001060 -0.000001293 36 1 -0.000000562 0.000000840 -0.000000875 37 1 -0.000000226 0.000000364 -0.000002072 38 1 -0.000000634 0.000000836 0.000001269 39 1 -0.000001168 0.000001614 0.000001338 40 1 0.000000430 -0.000000682 0.000001975 41 1 -0.000001473 0.000002004 0.000002242 42 1 0.000001084 -0.000001469 0.000003001 43 1 0.000001539 -0.000002110 -0.000002175 44 1 -0.000000554 0.000000707 0.000004211 45 1 0.000001060 -0.000001400 -0.000003025 46 1 -0.000000643 0.000000905 -0.000001424 47 1 0.000000577 -0.000000726 -0.000003555 48 1 -0.000001136 0.000001616 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004211 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000044 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 18 19 38 DE= 6.37D-12 DEPred=-8.68D-12 R=-7.33D-01 Trust test=-7.33D-01 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00230 0.00355 0.00370 0.00638 Eigenvalues --- 0.00714 0.01025 0.01252 0.01435 0.01533 Eigenvalues --- 0.01813 0.01891 0.01920 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02166 0.02168 0.02175 Eigenvalues --- 0.02183 0.02197 0.02205 0.02210 0.02223 Eigenvalues --- 0.02244 0.02248 0.02256 0.02267 0.02425 Eigenvalues --- 0.02479 0.02511 0.02783 0.03294 0.04063 Eigenvalues --- 0.04899 0.05128 0.05354 0.05617 0.05640 Eigenvalues --- 0.05679 0.05891 0.06210 0.06705 0.06795 Eigenvalues --- 0.07866 0.08483 0.08534 0.09166 0.12672 Eigenvalues --- 0.14410 0.15135 0.15526 0.15956 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16062 0.16110 0.16216 0.16342 0.17174 Eigenvalues --- 0.17593 0.19585 0.20540 0.21708 0.22086 Eigenvalues --- 0.22547 0.22748 0.23162 0.23910 0.24118 Eigenvalues --- 0.24409 0.24651 0.24954 0.24999 0.25084 Eigenvalues --- 0.25287 0.25625 0.25880 0.26578 0.27409 Eigenvalues --- 0.28038 0.28694 0.30284 0.31761 0.32137 Eigenvalues --- 0.32978 0.33666 0.34223 0.34452 0.34458 Eigenvalues --- 0.34569 0.34659 0.34895 0.35219 0.35343 Eigenvalues --- 0.35358 0.35406 0.35467 0.35532 0.35559 Eigenvalues --- 0.35608 0.35901 0.35964 0.36204 0.36239 Eigenvalues --- 0.36975 0.40911 0.41607 0.42330 0.42434 Eigenvalues --- 0.43051 0.44583 0.44908 0.45428 0.46194 Eigenvalues --- 0.46541 0.46730 0.47347 0.47455 0.47725 Eigenvalues --- 0.49071 0.49429 0.49714 0.49951 0.52137 Eigenvalues --- 0.52960 0.53786 0.55247 0.56361 0.61350 Eigenvalues --- 0.63621 0.67192 1.26087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.51279236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36408 0.63592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 0.00000 -0.00000 2.65020 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 -0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 0.00000 1.90960 A14 1.91539 0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 0.00000 -0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 0.00000 1.89985 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 -0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 -0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 0.00000 2.05809 A44 2.09293 -0.00000 -0.00000 0.00000 -0.00000 2.09293 A45 2.00213 0.00000 -0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 0.00000 -0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 -0.00000 0.00000 1.92666 A55 2.14138 -0.00000 -0.00000 0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 0.00000 1.92152 A58 2.10888 0.00000 -0.00000 -0.00000 -0.00000 2.10888 A59 2.25272 0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 -0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 0.00000 2.08284 A65 2.07581 -0.00000 -0.00000 0.00000 -0.00000 2.07581 A66 2.00350 -0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 -0.00000 0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 -0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A71 2.07534 0.00000 -0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 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0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 -0.00000 -0.00000 0.02247 D103 0.00785 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 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 0.000020 0.000004 NO Predicted change in Energy=-1.606307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633127 2.627138 2 9 0 -3.562614 -1.017878 1.751505 3 9 0 -6.953657 -0.906178 -1.480694 4 8 0 -0.769905 0.275549 -1.203634 5 7 0 -2.138739 1.986179 0.763987 6 7 0 1.556313 -1.068447 0.257636 7 7 0 -1.855250 2.696681 -0.349374 8 7 0 -3.726376 3.486132 0.631530 9 7 0 8.613565 0.928113 -1.745826 10 6 0 -1.497813 -0.216167 -0.101792 11 6 0 -0.873094 -1.582566 0.305071 12 6 0 -1.381770 0.793727 1.068037 13 6 0 -2.971744 -0.418643 -0.466322 14 6 0 -0.802281 -2.536252 -0.888866 15 6 0 0.489296 -1.406006 0.914282 16 6 0 -3.934333 -0.803303 0.467792 17 6 0 -3.417792 -0.208303 -1.772191 18 6 0 2.655889 -0.964239 1.077973 19 6 0 -5.274496 -0.973790 0.158921 20 6 0 -4.752360 -0.368213 -2.134176 21 6 0 -3.260866 2.458882 1.325295 22 6 0 2.411825 -1.233734 2.402342 23 6 0 -5.660374 -0.748564 -1.155942 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836139 3.584627 -0.383380 26 6 0 5.139554 -0.645145 1.221757 27 6 0 3.982842 -0.109131 -0.832830 28 6 0 6.342449 -0.258839 0.652497 29 6 0 5.180356 0.278334 -1.413933 30 6 0 6.367809 0.206443 -0.671247 31 6 0 7.605530 0.604014 -1.263510 32 1 0 -1.531106 -2.008902 1.069150 33 1 0 -0.331249 1.063728 1.198438 34 1 0 -1.765289 0.383515 2.000834 35 1 0 -0.133753 -2.135250 -1.652107 36 1 0 -1.794010 -2.674820 -1.327436 37 1 0 -0.424516 -3.511294 -0.570391 38 1 0 -0.985362 1.225216 -1.278104 39 1 0 -2.686367 0.082951 -2.517842 40 1 0 -5.988726 -1.269217 0.918753 41 1 0 -5.088824 -0.202978 -3.151948 42 1 0 -3.686944 2.036007 2.224014 43 1 0 3.095117 -1.209383 3.239905 44 1 0 -2.900647 4.328056 -1.165797 45 1 0 5.137215 -1.017700 2.241091 46 1 0 3.057366 -0.055754 -1.396086 47 1 0 7.264105 -0.319655 1.222210 48 1 0 5.203991 0.638271 -2.437576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998354 3.467993 6.048781 2.944740 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820845 7 N 5.869885 4.596383 6.344623 2.787403 1.350834 8 N 7.094543 4.644058 5.845445 4.734595 2.188148 9 N 9.345254 12.817080 15.677160 9.421747 11.091922 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593758 2.916355 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155666 7.834750 2.983083 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638441 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883942 3.515760 5.730087 4.167410 1.340777 22 C 1.712540 6.013659 10.143841 5.040278 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623682 11.078773 5.079775 6.603553 25 C 7.016621 5.125286 6.190750 3.986494 2.087547 26 C 4.702805 8.726242 12.394238 6.453829 7.752869 27 C 4.966828 8.027360 10.984627 4.782685 6.664376 28 C 6.077176 9.994710 13.481691 7.369964 8.774001 29 C 6.285540 9.388274 12.191875 5.953977 7.824911 30 C 6.759532 10.294756 13.392334 7.157875 8.808447 31 C 8.184086 11.681108 14.638913 8.382087 10.048478 32 H 2.797449 2.361093 6.092764 3.311147 4.052533 33 H 3.241737 3.883386 7.410436 2.565852 2.075255 34 H 3.293179 2.292694 6.379931 3.357240 2.058589 35 H 4.400681 4.958849 6.931890 2.533332 5.181088 36 H 4.822415 3.918328 5.456514 3.125508 5.120333 37 H 3.893447 4.632060 7.088369 3.854928 5.911120 38 H 5.145235 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780651 3.092723 5.749150 4.832918 2.128638 43 H 2.449417 6.824762 11.106478 6.073586 6.613247 44 H 7.958342 6.125999 6.627462 4.578680 3.128731 45 H 4.435367 8.713594 12.651218 6.959359 8.009035 46 H 4.893290 7.393047 10.047436 3.846401 5.986228 47 H 6.780830 10.862113 14.484283 8.413340 9.692282 48 H 7.109436 9.856196 12.292655 6.110779 8.122965 6 7 8 9 10 6 N 0.000000 7 N 5.116973 0.000000 8 N 6.985040 2.255330 0.000000 9 N 7.602955 10.708595 12.824563 0.000000 10 C 3.191121 2.945122 4.383066 10.307871 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571662 2.419601 3.596771 10.384730 1.549791 13 C 4.631377 3.311417 4.125775 11.733297 1.531780 14 C 3.005309 5.365015 6.865205 10.069477 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501060 4.152136 4.297594 12.858758 2.570172 17 C 5.440751 3.592336 4.418365 12.084937 2.544919 18 C 1.375819 5.982477 7.793486 6.859209 4.382316 19 C 6.832178 5.042020 4.744570 14.146503 3.860738 20 C 6.783100 4.579557 4.853633 13.434256 3.840023 21 C 6.065241 2.199277 1.324105 12.360306 3.507252 22 C 2.314948 6.420906 7.942948 7.768042 4.753041 23 C 7.360781 5.196079 4.986789 14.384178 4.326846 24 C 2.448970 6.709123 8.678057 5.391744 5.484662 25 C 6.430834 1.323535 1.353612 11.832542 4.039361 26 C 3.734747 7.909712 9.799006 4.832230 6.781626 27 C 2.827976 6.495354 8.631471 4.832498 5.530231 28 C 4.870162 8.771608 10.742741 3.509812 7.876578 29 C 4.212084 7.515414 9.685234 3.509885 6.823796 30 C 5.063464 8.597883 10.693276 2.592093 7.897525 31 C 6.457866 9.732485 11.845246 1.163531 9.213747 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999028 2.717506 4.209075 9.417898 2.165549 34 H 4.022433 3.298834 3.917536 11.047835 2.202771 35 H 2.764328 5.292281 7.051374 9.268687 2.819046 36 H 4.039499 5.460163 6.747512 11.021516 2.763134 37 H 3.252202 6.374544 7.830126 10.137894 3.497058 38 H 3.752266 1.945368 4.033807 9.614907 1.929741 39 H 5.198974 3.496369 4.752031 11.357763 2.709138 40 H 7.576608 5.867036 5.273905 15.005171 4.724270 41 H 7.518786 5.168989 5.457152 13.820710 4.711580 42 H 6.402813 3.227060 2.154165 12.972648 3.908191 43 H 3.358825 7.255783 8.682410 7.738196 5.766144 44 H 7.142331 2.102566 2.149661 12.019698 4.873398 45 H 4.093840 8.330769 10.071665 5.636196 7.082030 46 H 2.452245 5.727592 7.916776 5.653465 4.738205 47 H 5.836950 9.732975 11.645754 3.491018 8.861992 48 H 4.845886 7.643987 9.863122 3.491092 7.148436 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403775 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503591 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527314 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153943 6.679944 8.288188 6.583040 4.722113 27 C 5.200572 5.762595 6.971111 5.365767 4.115719 28 C 7.344182 7.806672 9.382509 7.655688 5.970252 29 C 6.562178 7.034721 8.236533 6.632460 5.501239 30 C 7.522263 7.964044 9.362691 7.679839 6.298477 31 C 8.895428 9.286746 10.656456 8.982923 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617944 34 H 2.745378 1.088793 2.861093 4.219336 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479468 41 H 5.623755 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238338 5.568109 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339642 6.866912 8.569957 6.883330 4.849160 46 H 4.546824 5.147761 6.111163 4.615952 3.708903 47 H 8.285535 8.718632 10.374658 8.627660 6.868261 48 H 7.027460 7.462288 8.476175 6.967883 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090589 6.840096 4.147092 4.710091 22 C 6.648418 7.243112 1.373371 8.011244 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602657 4.080862 7.279430 5.197965 4.728862 26 C 9.106531 9.076493 2.508205 10.473303 10.449351 27 C 8.053269 7.460671 2.478545 9.350375 8.835404 28 C 10.292851 10.057035 3.777478 11.649385 11.439943 29 C 9.369545 8.619357 3.758526 10.646390 9.979761 30 C 10.413987 9.856068 4.267157 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426614 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612500 5.446813 5.718653 34 H 2.909211 4.161338 4.713271 4.189208 5.156161 35 H 4.551095 3.809522 4.075132 5.572796 4.968535 36 H 3.362500 2.986332 5.339820 4.149282 3.837069 37 H 4.553005 4.616684 4.323596 5.522058 5.572667 38 H 3.982395 2.866324 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347715 4.591190 7.109600 3.980429 5.090109 43 H 7.567210 8.278964 2.219677 8.921793 9.548361 44 H 5.483426 4.605834 7.994872 5.958155 5.140189 45 H 9.245730 9.484181 2.740927 10.617961 10.833674 46 H 7.274388 6.487865 2.665989 8.525301 7.850747 47 H 11.234236 11.094222 4.655314 12.600595 12.476502 48 H 9.696817 8.688761 4.628169 10.915092 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711887 8.834997 0.000000 24 C 7.859898 2.536360 9.745295 0.000000 25 C 2.089800 7.649704 5.229694 8.000077 0.000000 26 C 8.956158 3.029971 11.059051 1.403609 9.169466 27 C 7.982700 3.768178 9.669793 1.403615 7.768162 28 C 10.003116 4.411596 12.148170 2.425137 10.004586 29 C 9.138511 4.951270 10.892314 2.425992 8.732571 30 C 10.088164 5.212569 12.075768 2.799652 9.808550 31 C 11.323472 6.617429 13.335113 4.228213 10.894362 32 H 4.797788 4.233791 4.856989 5.688929 5.924569 33 H 3.247337 3.775205 6.101400 4.630874 3.889929 34 H 2.645799 4.497219 5.139896 5.981284 4.132591 35 H 6.304745 4.871474 5.719495 4.864053 6.452097 36 H 5.961840 5.803191 4.323036 6.375250 6.415446 37 H 6.876155 4.697792 5.948929 5.370470 7.496865 38 H 3.671176 5.579695 5.076068 5.536365 3.129333 39 H 4.554645 7.206485 3.375042 7.309911 4.103668 40 H 4.637371 8.530624 2.164082 9.965337 5.932466 41 H 5.520202 9.390012 2.146713 9.746081 5.204374 42 H 1.080769 6.922282 4.803370 8.247417 3.149698 43 H 7.584221 1.081200 9.807876 2.945857 8.443371 44 H 3.135141 8.478649 5.778258 8.578732 1.081214 45 H 9.135265 2.738690 11.322552 2.164548 9.573068 46 H 7.324573 4.028947 8.748523 2.148134 7.000810 47 H 10.886042 5.076699 13.148450 3.409854 10.946975 48 H 9.440743 5.892827 11.027254 3.411061 8.805931 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512714 8.386275 33 H 5.731534 4.910502 6.825356 6.149725 7.007714 34 H 7.024383 6.427547 8.244152 7.740393 8.562632 35 H 6.187671 4.660764 7.125539 5.841393 6.979679 36 H 7.661089 6.340301 8.715449 7.574324 8.680297 37 H 6.510414 5.573903 7.606953 6.818170 7.743864 38 H 6.874748 5.163507 7.721817 6.239480 7.448175 39 H 8.704009 6.881461 9.575353 7.946202 9.241389 40 H 11.149883 10.190486 12.375363 11.514544 12.545503 41 H 11.133038 9.363879 12.047860 10.426333 11.729278 42 H 9.279017 8.530623 10.407915 9.744387 10.622048 43 H 2.927629 4.311123 4.259505 5.312225 5.292655 44 H 9.750794 8.196457 10.477625 9.042369 10.155617 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322559 3.301126 0.000000 34 H 9.925563 2.578088 1.778482 0.000000 35 H 8.218946 3.061666 4.289298 4.727586 0.000000 36 H 9.955209 2.501238 4.743043 4.520136 1.775669 37 H 9.049741 2.483911 4.905944 4.855760 1.774303 38 H 8.613335 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621381 3.490810 40 H 13.895145 4.521076 6.126002 4.662601 6.452910 41 H 12.859396 5.808304 6.570002 6.159629 5.525933 42 H 11.905183 4.726800 3.641129 2.544267 6.711846 43 H 6.626687 5.172364 4.590709 5.262714 5.934190 44 H 11.147098 6.857673 4.779879 5.184206 7.047449 45 H 4.583095 6.842692 5.943364 7.047388 6.647481 46 H 4.597680 5.562935 4.412200 5.915236 3.817472 47 H 2.673675 8.957272 7.720345 9.090140 8.141645 48 H 2.673386 8.041529 6.636302 8.266514 6.066374 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961525 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731747 2.501129 4.303173 42 H 6.195796 7.016031 4.496750 5.225015 4.233959 43 H 6.849210 5.674942 6.556675 8.261194 9.375901 44 H 7.091618 8.242642 3.648088 4.460365 6.723915 45 H 7.970089 6.712324 7.409545 9.223194 11.207069 46 H 5.513626 4.974538 4.242459 5.853892 9.416090 47 H 9.700358 8.515566 8.757391 10.637762 13.290270 48 H 7.821829 7.237773 6.324316 7.910283 11.839779 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432906 7.586892 0.000000 44 H 5.409546 4.166842 9.274838 0.000000 45 H 11.589673 9.337623 2.281346 10.236758 0.000000 46 H 8.334575 7.935131 4.777520 7.400591 4.298856 47 H 13.105027 11.246254 4.716267 11.429172 2.459481 48 H 10.351815 10.135720 6.332059 8.995394 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935628650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393032015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3021 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001246 -0.000001728 -0.000001394 2 9 0.000000834 -0.000001197 0.000001008 3 9 -0.000000662 0.000000886 0.000002674 4 8 -0.000000546 0.000000764 0.000000578 5 7 0.000000409 -0.000000552 0.000002289 6 7 0.000000156 -0.000000167 -0.000001383 7 7 -0.000000200 0.000000199 0.000002666 8 7 0.000000288 -0.000000453 0.000004000 9 7 -0.000000793 0.000001225 -0.000003384 10 6 -0.000000022 0.000000039 0.000000568 11 6 0.000000174 -0.000000219 -0.000000598 12 6 0.000000501 -0.000000730 0.000001196 13 6 -0.000000198 0.000000263 0.000001151 14 6 -0.000000380 0.000000554 -0.000001257 15 6 0.000000426 -0.000000614 -0.000001126 16 6 0.000000227 -0.000000370 0.000001366 17 6 -0.000000825 0.000001114 0.000001458 18 6 0.000000549 -0.000000687 -0.000001824 19 6 0.000000094 -0.000000170 0.000001837 20 6 -0.000000989 0.000001334 0.000002003 21 6 0.000000567 -0.000000894 0.000003169 22 6 0.000001149 -0.000001561 -0.000001943 23 6 -0.000000521 0.000000687 0.000002169 24 6 0.000000216 -0.000000301 -0.000002193 25 6 -0.000000223 0.000000208 0.000003732 26 6 0.000000576 -0.000000762 -0.000002807 27 6 -0.000000356 0.000000574 -0.000001882 28 6 0.000000331 -0.000000371 -0.000003117 29 6 -0.000000651 0.000000964 -0.000002193 30 6 -0.000000295 0.000000490 -0.000002803 31 6 -0.000000642 0.000000870 -0.000003090 32 1 0.000000525 -0.000000729 -0.000000576 33 1 0.000000558 -0.000000804 0.000000879 34 1 0.000000932 -0.000001346 0.000001107 35 1 -0.000000735 0.000001070 -0.000001313 36 1 -0.000000585 0.000000836 -0.000000892 37 1 -0.000000221 0.000000356 -0.000002076 38 1 -0.000000606 0.000000815 0.000001290 39 1 -0.000001160 0.000001611 0.000001332 40 1 0.000000451 -0.000000677 0.000001985 41 1 -0.000001453 0.000002000 0.000002268 42 1 0.000001021 -0.000001521 0.000003096 43 1 0.000001528 -0.000002108 -0.000002201 44 1 -0.000000575 0.000000710 0.000004225 45 1 0.000001067 -0.000001433 -0.000003022 46 1 -0.000000636 0.000000933 -0.000001435 47 1 0.000000576 -0.000000743 -0.000003567 48 1 -0.000001129 0.000001634 -0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000008 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 18 19 39 DE= 1.05D-11 DEPred=-1.61D-11 R=-6.51D-01 Trust test=-6.51D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00252 0.00337 0.00368 0.00629 Eigenvalues --- 0.00716 0.01021 0.01207 0.01433 0.01532 Eigenvalues --- 0.01813 0.01890 0.01918 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02164 0.02167 0.02171 Eigenvalues --- 0.02183 0.02197 0.02205 0.02208 0.02222 Eigenvalues --- 0.02244 0.02248 0.02256 0.02267 0.02425 Eigenvalues --- 0.02481 0.02511 0.02782 0.03295 0.04060 Eigenvalues --- 0.04900 0.05110 0.05333 0.05612 0.05641 Eigenvalues --- 0.05680 0.05896 0.06206 0.06700 0.06801 Eigenvalues --- 0.07874 0.08485 0.08510 0.09159 0.12636 Eigenvalues --- 0.13952 0.15102 0.15547 0.15955 0.15996 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16064 0.16111 0.16203 0.16342 0.17179 Eigenvalues --- 0.17531 0.19629 0.20516 0.21650 0.22085 Eigenvalues --- 0.22511 0.22742 0.23098 0.23896 0.24123 Eigenvalues --- 0.24369 0.24643 0.24953 0.25000 0.25079 Eigenvalues --- 0.25294 0.25631 0.25852 0.26550 0.27399 Eigenvalues --- 0.28031 0.28709 0.30307 0.31675 0.32092 Eigenvalues --- 0.32942 0.33645 0.34228 0.34452 0.34452 Eigenvalues --- 0.34537 0.34660 0.34898 0.35176 0.35343 Eigenvalues --- 0.35359 0.35395 0.35461 0.35534 0.35553 Eigenvalues --- 0.35606 0.35899 0.35960 0.36170 0.36244 Eigenvalues --- 0.37002 0.40717 0.41607 0.42304 0.42427 Eigenvalues --- 0.43058 0.44488 0.44880 0.45409 0.46163 Eigenvalues --- 0.46532 0.46593 0.47219 0.47436 0.47704 Eigenvalues --- 0.49026 0.49195 0.49603 0.49700 0.52132 Eigenvalues --- 0.52926 0.53764 0.55052 0.56358 0.61268 Eigenvalues --- 0.63544 0.67101 1.25983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.15498030D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49878550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.823339D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633127 2.627138 2 9 0 -3.562614 -1.017878 1.751505 3 9 0 -6.953657 -0.906178 -1.480694 4 8 0 -0.769905 0.275549 -1.203634 5 7 0 -2.138739 1.986180 0.763986 6 7 0 1.556313 -1.068447 0.257637 7 7 0 -1.855250 2.696681 -0.349375 8 7 0 -3.726376 3.486132 0.631528 9 7 0 8.613565 0.928114 -1.745826 10 6 0 -1.497813 -0.216167 -0.101792 11 6 0 -0.873094 -1.582566 0.305072 12 6 0 -1.381770 0.793728 1.068036 13 6 0 -2.971744 -0.418643 -0.466322 14 6 0 -0.802281 -2.536252 -0.888866 15 6 0 0.489296 -1.406006 0.914282 16 6 0 -3.934333 -0.803303 0.467793 17 6 0 -3.417792 -0.208303 -1.772191 18 6 0 2.655889 -0.964239 1.077973 19 6 0 -5.274496 -0.973790 0.158921 20 6 0 -4.752360 -0.368214 -2.134176 21 6 0 -3.260866 2.458882 1.325294 22 6 0 2.411825 -1.233734 2.402342 23 6 0 -5.660374 -0.748565 -1.155941 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836139 3.584626 -0.383382 26 6 0 5.139555 -0.645148 1.221756 27 6 0 3.982841 -0.109127 -0.832829 28 6 0 6.342449 -0.258843 0.652496 29 6 0 5.180356 0.278338 -1.413931 30 6 0 6.367809 0.206443 -0.671247 31 6 0 7.605530 0.604014 -1.263509 32 1 0 -1.531106 -2.008902 1.069150 33 1 0 -0.331249 1.063729 1.198438 34 1 0 -1.765289 0.383516 2.000834 35 1 0 -0.133753 -2.135251 -1.652107 36 1 0 -1.794010 -2.674820 -1.327436 37 1 0 -0.424516 -3.511294 -0.570390 38 1 0 -0.985362 1.225215 -1.278105 39 1 0 -2.686367 0.082951 -2.517842 40 1 0 -5.988726 -1.269217 0.918753 41 1 0 -5.088824 -0.202979 -3.151948 42 1 0 -3.686944 2.036008 2.224013 43 1 0 3.095117 -1.209383 3.239905 44 1 0 -2.900647 4.328056 -1.165798 45 1 0 5.137216 -1.017707 2.241089 46 1 0 3.057365 -0.055748 -1.396084 47 1 0 7.264106 -0.319661 1.222208 48 1 0 5.203990 0.638277 -2.437574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545748 4.266735 6.301749 0.000000 5 N 4.998355 3.467993 6.048782 2.944740 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820845 7 N 5.869886 4.596383 6.344623 2.787403 1.350834 8 N 7.094543 4.644058 5.845444 4.734595 2.188148 9 N 9.345254 12.817080 15.677160 9.421747 11.091921 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593758 2.916355 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155666 7.834749 2.983083 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638441 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883942 3.515760 5.730087 4.167410 1.340777 22 C 1.712540 6.013659 10.143841 5.040278 5.810309 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623682 11.078773 5.079775 6.603553 25 C 7.016622 5.125286 6.190750 3.986494 2.087547 26 C 4.702805 8.726242 12.394239 6.453829 7.752871 27 C 4.966828 8.027360 10.984627 4.782684 6.664374 28 C 6.077176 9.994710 13.481691 7.369964 8.774002 29 C 6.285540 9.388273 12.191875 5.953976 7.824909 30 C 6.759532 10.294756 13.392334 7.157875 8.808446 31 C 8.184086 11.681108 14.638913 8.382087 10.048478 32 H 2.797449 2.361093 6.092764 3.311147 4.052533 33 H 3.241737 3.883386 7.410436 2.565852 2.075255 34 H 3.293179 2.292694 6.379931 3.357240 2.058589 35 H 4.400680 4.958849 6.931890 2.533332 5.181087 36 H 4.822415 3.918328 5.456514 3.125508 5.120333 37 H 3.893446 4.632060 7.088368 3.854928 5.911120 38 H 5.145235 4.566424 6.340696 0.976644 2.465660 39 H 6.426916 4.495215 4.501535 2.331752 3.833089 40 H 6.972799 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762141 5.369354 42 H 5.780652 3.092723 5.749150 4.832918 2.128638 43 H 2.449417 6.824763 11.106478 6.073587 6.613248 44 H 7.958342 6.125999 6.627462 4.578679 3.128731 45 H 4.435367 8.713594 12.651218 6.959360 8.009038 46 H 4.893290 7.393046 10.047436 3.846400 5.986224 47 H 6.780830 10.862114 14.484284 8.413341 9.692284 48 H 7.109436 9.856195 12.292655 6.110778 8.122962 6 7 8 9 10 6 N 0.000000 7 N 5.116973 0.000000 8 N 6.985040 2.255330 0.000000 9 N 7.602955 10.708595 12.824563 0.000000 10 C 3.191121 2.945122 4.383066 10.307871 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571662 2.419601 3.596771 10.384729 1.549791 13 C 4.631377 3.311417 4.125775 11.733297 1.531780 14 C 3.005309 5.365015 6.865205 10.069477 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501059 4.152136 4.297593 12.858758 2.570172 17 C 5.440751 3.592336 4.418365 12.084937 2.544919 18 C 1.375819 5.982477 7.793486 6.859209 4.382316 19 C 6.832178 5.042021 4.744570 14.146503 3.860738 20 C 6.783100 4.579557 4.853632 13.434256 3.840023 21 C 6.065241 2.199277 1.324105 12.360305 3.507252 22 C 2.314948 6.420906 7.942948 7.768041 4.753041 23 C 7.360781 5.196079 4.986788 14.384177 4.326846 24 C 2.448970 6.709123 8.678058 5.391744 5.484662 25 C 6.430834 1.323535 1.353612 11.832541 4.039361 26 C 3.734746 7.909714 9.799009 4.832230 6.781626 27 C 2.827976 6.495352 8.631469 4.832498 5.530230 28 C 4.870161 8.771610 10.742742 3.509812 7.876578 29 C 4.212084 7.515412 9.685232 3.509885 6.823795 30 C 5.063464 8.597883 10.693276 2.592093 7.897525 31 C 6.457866 9.732484 11.845246 1.163531 9.213747 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999028 2.717506 4.209075 9.417897 2.165549 34 H 4.022433 3.298834 3.917536 11.047835 2.202771 35 H 2.764329 5.292281 7.051374 9.268687 2.819046 36 H 4.039499 5.460163 6.747512 11.021516 2.763134 37 H 3.252202 6.374544 7.830125 10.137895 3.497058 38 H 3.752266 1.945368 4.033807 9.614907 1.929741 39 H 5.198974 3.496369 4.752030 11.357763 2.709138 40 H 7.576608 5.867037 5.273905 15.005171 4.724270 41 H 7.518786 5.168989 5.457151 13.820710 4.711580 42 H 6.402813 3.227060 2.154165 12.972647 3.908191 43 H 3.358825 7.255784 8.682411 7.738196 5.766145 44 H 7.142331 2.102566 2.149661 12.019697 4.873398 45 H 4.093840 8.330772 10.071669 5.636196 7.082031 46 H 2.452245 5.727587 7.916771 5.653465 4.738204 47 H 5.836949 9.732977 11.645757 3.491018 8.861993 48 H 4.845887 7.643983 9.863118 3.491092 7.148435 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403775 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503591 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527314 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006424 6.469717 6.135867 26 C 6.153942 6.679945 8.288189 6.583039 4.722112 27 C 5.200572 5.762594 6.971110 5.365768 4.115719 28 C 7.344182 7.806673 9.382509 7.655688 5.970252 29 C 6.562178 7.034720 8.236532 6.632462 5.501239 30 C 7.522263 7.964043 9.362691 7.679839 6.298477 31 C 8.895428 9.286746 10.656456 8.982923 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617944 34 H 2.745378 1.088794 2.861093 4.219336 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479468 41 H 5.623755 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568109 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339641 6.866915 8.569958 6.883329 4.849159 46 H 4.546824 5.147758 6.111162 4.615955 3.708903 47 H 8.285535 8.718633 10.374659 8.627659 6.868261 48 H 7.027461 7.462286 8.476175 6.967885 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090589 6.840096 4.147092 4.710090 22 C 6.648418 7.243112 1.373371 8.011244 8.523771 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602657 4.080861 7.279430 5.197965 4.728862 26 C 9.106531 9.076494 2.508204 10.473303 10.449351 27 C 8.053269 7.460671 2.478545 9.350375 8.835404 28 C 10.292852 10.057036 3.777478 11.649386 11.439943 29 C 9.369545 8.619357 3.758526 10.646390 9.979760 30 C 10.413987 9.856068 4.267156 11.731386 11.230697 31 C 11.753568 11.064910 5.695692 13.054035 12.426614 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909211 4.161338 4.713271 4.189208 5.156161 35 H 4.551095 3.809522 4.075132 5.572796 4.968535 36 H 3.362500 2.986332 5.339820 4.149282 3.837069 37 H 4.553005 4.616685 4.323596 5.522058 5.572667 38 H 3.982395 2.866324 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347715 4.591190 7.109601 3.980428 5.090108 43 H 7.567210 8.278964 2.219677 8.921793 9.548361 44 H 5.483426 4.605834 7.994873 5.958155 5.140189 45 H 9.245731 9.484182 2.740927 10.617961 10.833674 46 H 7.274387 6.487865 2.665989 8.525301 7.850747 47 H 11.234237 11.094222 4.655314 12.600595 12.476503 48 H 9.696817 8.688761 4.628169 10.915092 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711887 8.834997 0.000000 24 C 7.859898 2.536360 9.745295 0.000000 25 C 2.089800 7.649704 5.229694 8.000077 0.000000 26 C 8.956160 3.029972 11.059051 1.403609 9.169468 27 C 7.982698 3.768178 9.669792 1.403615 7.768160 28 C 10.003117 4.411596 12.148170 2.425137 10.004588 29 C 9.138509 4.951269 10.892314 2.425992 8.732569 30 C 10.088164 5.212569 12.075768 2.799652 9.808550 31 C 11.323471 6.617428 13.335113 4.228213 10.894362 32 H 4.797788 4.233791 4.856989 5.688929 5.924569 33 H 3.247337 3.775205 6.101400 4.630874 3.889929 34 H 2.645799 4.497220 5.139896 5.981284 4.132591 35 H 6.304745 4.871473 5.719495 4.864053 6.452097 36 H 5.961840 5.803191 4.323036 6.375250 6.415446 37 H 6.876155 4.697792 5.948929 5.370470 7.496865 38 H 3.671176 5.579696 5.076068 5.536365 3.129333 39 H 4.554645 7.206486 3.375042 7.309911 4.103667 40 H 4.637371 8.530624 2.164082 9.965337 5.932466 41 H 5.520202 9.390012 2.146713 9.746082 5.204374 42 H 1.080769 6.922282 4.803370 8.247417 3.149698 43 H 7.584222 1.081200 9.807877 2.945857 8.443372 44 H 3.135141 8.478649 5.778258 8.578732 1.081214 45 H 9.135269 2.738691 11.322553 2.164547 9.573071 46 H 7.324569 4.028947 8.748522 2.148134 7.000806 47 H 10.886045 5.076700 13.148450 3.409854 10.946978 48 H 9.440740 5.892827 11.027254 3.411061 8.805927 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076458 7.512714 8.386275 33 H 5.731536 4.910500 6.825357 6.149724 7.007714 34 H 7.024384 6.427546 8.244153 7.740391 8.562631 35 H 6.187670 4.660766 7.125538 5.841394 6.979680 36 H 7.661088 6.340302 8.715449 7.574325 8.680297 37 H 6.510412 5.573905 7.606951 6.818171 7.743864 38 H 6.874749 5.163505 7.721818 6.239479 7.448175 39 H 8.704009 6.881461 9.575353 7.946202 9.241389 40 H 11.149883 10.190486 12.375364 11.514544 12.545503 41 H 11.133038 9.363879 12.047860 10.426333 11.729278 42 H 9.279019 8.530621 10.407917 9.744385 10.622048 43 H 2.927629 4.311123 4.259505 5.312224 5.292655 44 H 9.750796 8.196455 10.477627 9.042366 10.155617 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322559 3.301126 0.000000 34 H 9.925563 2.578088 1.778482 0.000000 35 H 8.218946 3.061666 4.289298 4.727586 0.000000 36 H 9.955209 2.501238 4.743043 4.520136 1.775669 37 H 9.049741 2.483911 4.905944 4.855761 1.774303 38 H 8.613334 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621380 3.490811 40 H 13.895145 4.521076 6.126002 4.662601 6.452910 41 H 12.859396 5.808303 6.570002 6.159629 5.525933 42 H 11.905183 4.726800 3.641129 2.544267 6.711846 43 H 6.626687 5.172364 4.590709 5.262715 5.934190 44 H 11.147098 6.857672 4.779880 5.184206 7.047449 45 H 4.583095 6.842691 5.943366 7.047391 6.647479 46 H 4.597680 5.562936 4.412197 5.915234 3.817475 47 H 2.673675 8.957272 7.720347 9.090142 8.141644 48 H 2.673386 8.041529 6.636299 8.266512 6.066376 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961525 6.181010 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731747 2.501129 4.303173 42 H 6.195796 7.016030 4.496750 5.225014 4.233959 43 H 6.849210 5.674942 6.556675 8.261195 9.375901 44 H 7.091618 8.242642 3.648088 4.460365 6.723916 45 H 7.970087 6.712321 7.409547 9.223195 11.207069 46 H 5.513628 4.974542 4.242456 5.853891 9.416089 47 H 9.700357 8.515564 8.757393 10.637762 13.290270 48 H 7.821831 7.237776 6.324314 7.910283 11.839779 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432906 7.586893 0.000000 44 H 5.409546 4.166842 9.274839 0.000000 45 H 11.589673 9.337626 2.281347 10.236762 0.000000 46 H 8.334575 7.935128 4.777519 7.400586 4.298856 47 H 13.105027 11.246257 4.716267 11.429175 2.459481 48 H 10.351815 10.135717 6.332059 8.995389 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935720175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393123524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 963. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2401 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3126. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 1 cycles NFock= 1 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 0.000001267 -0.000001735 -0.000001369 2 9 0.000000834 -0.000001204 0.000001039 3 9 -0.000000701 0.000000886 0.000002661 4 8 -0.000000554 0.000000762 0.000000592 5 7 0.000000145 -0.000000522 0.000002498 6 7 0.000000019 -0.000000196 -0.000001418 7 7 -0.000000060 0.000000166 0.000002571 8 7 0.000000327 -0.000000615 0.000004194 9 7 -0.000000822 0.000001196 -0.000003376 10 6 -0.000000086 0.000000012 0.000000561 11 6 0.000000134 -0.000000222 -0.000000614 12 6 0.000000527 -0.000000766 0.000001177 13 6 -0.000000262 0.000000256 0.000001123 14 6 -0.000000378 0.000000572 -0.000001268 15 6 0.000000581 -0.000000575 -0.000001189 16 6 0.000000286 -0.000000328 0.000001214 17 6 -0.000000747 0.000001104 0.000001585 18 6 0.000000404 -0.000000708 -0.000001890 19 6 0.000000120 -0.000000181 0.000001889 20 6 -0.000000939 0.000001355 0.000001970 21 6 0.000000614 -0.000000871 0.000003096 22 6 0.000001114 -0.000001586 -0.000001771 23 6 -0.000000546 0.000000674 0.000002202 24 6 0.000000318 -0.000000285 -0.000002159 25 6 -0.000000281 0.000000307 0.000003668 26 6 0.000000705 -0.000000690 -0.000002718 27 6 -0.000000364 0.000000549 -0.000002049 28 6 0.000000291 -0.000000255 -0.000003234 29 6 -0.000000450 0.000000895 -0.000002151 30 6 -0.000000232 0.000000513 -0.000002841 31 6 -0.000000792 0.000000835 -0.000003016 32 1 0.000000539 -0.000000733 -0.000000576 33 1 0.000000566 -0.000000794 0.000000882 34 1 0.000000946 -0.000001329 0.000001086 35 1 -0.000000746 0.000001060 -0.000001297 36 1 -0.000000567 0.000000838 -0.000000884 37 1 -0.000000219 0.000000354 -0.000002079 38 1 -0.000000593 0.000000817 0.000001280 39 1 -0.000001181 0.000001608 0.000001335 40 1 0.000000443 -0.000000680 0.000001982 41 1 -0.000001469 0.000002004 0.000002250 42 1 0.000001069 -0.000001478 0.000003003 43 1 0.000001544 -0.000002104 -0.000002192 44 1 -0.000000567 0.000000732 0.000004198 45 1 0.000001039 -0.000001389 -0.000003013 46 1 -0.000000665 0.000000882 -0.000001441 47 1 0.000000543 -0.000000707 -0.000003543 48 1 -0.000001154 0.000001578 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004198 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000087 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 18 19 40 Trust test= 0.00D+00 RLast= 6.25D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00037 0.00251 0.00364 0.00541 0.00636 Eigenvalues --- 0.00711 0.01030 0.01257 0.01446 0.01544 Eigenvalues --- 0.01814 0.01894 0.01926 0.02047 0.02061 Eigenvalues --- 0.02122 0.02130 0.02165 0.02168 0.02177 Eigenvalues --- 0.02188 0.02197 0.02206 0.02222 0.02231 Eigenvalues --- 0.02244 0.02248 0.02257 0.02269 0.02417 Eigenvalues --- 0.02494 0.02514 0.02784 0.03315 0.04084 Eigenvalues --- 0.04914 0.05170 0.05440 0.05624 0.05642 Eigenvalues --- 0.05678 0.05885 0.06231 0.06716 0.06797 Eigenvalues --- 0.07894 0.08501 0.08561 0.09177 0.12713 Eigenvalues --- 0.14502 0.15140 0.15723 0.15958 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16013 Eigenvalues --- 0.16062 0.16123 0.16262 0.16342 0.17169 Eigenvalues --- 0.17716 0.19852 0.20542 0.21922 0.22082 Eigenvalues --- 0.22554 0.22768 0.23253 0.23978 0.24143 Eigenvalues --- 0.24636 0.24687 0.24958 0.24999 0.25114 Eigenvalues --- 0.25302 0.25817 0.25882 0.26630 0.27493 Eigenvalues --- 0.28038 0.28779 0.30418 0.31758 0.32261 Eigenvalues --- 0.33005 0.33725 0.34266 0.34452 0.34463 Eigenvalues --- 0.34608 0.34664 0.34894 0.35252 0.35343 Eigenvalues --- 0.35360 0.35419 0.35479 0.35541 0.35579 Eigenvalues --- 0.35658 0.35906 0.35982 0.36239 0.36260 Eigenvalues --- 0.37148 0.40876 0.41616 0.42354 0.43031 Eigenvalues --- 0.43077 0.44630 0.44956 0.45632 0.46177 Eigenvalues --- 0.46547 0.46916 0.47352 0.47460 0.47744 Eigenvalues --- 0.49095 0.49426 0.49729 0.50716 0.52167 Eigenvalues --- 0.53302 0.53961 0.55988 0.56559 0.61630 Eigenvalues --- 0.63580 0.67885 1.26176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.82188694D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01020 0.98980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 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D97 3.13902 -0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 -0.00000 0.00000 -0.00000 -0.00252 D99 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 -0.00000 0.00000 0.00000 3.13916 D101 -3.13172 0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 -0.00000 -0.00000 0.02247 D103 0.00784 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 -0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.284357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633126 2.627138 2 9 0 -3.562614 -1.017879 1.751505 3 9 0 -6.953657 -0.906178 -1.480694 4 8 0 -0.769905 0.275550 -1.203633 5 7 0 -2.138740 1.986179 0.763987 6 7 0 1.556313 -1.068447 0.257636 7 7 0 -1.855251 2.696682 -0.349374 8 7 0 -3.726376 3.486132 0.631529 9 7 0 8.613566 0.928112 -1.745826 10 6 0 -1.497813 -0.216167 -0.101792 11 6 0 -0.873094 -1.582566 0.305072 12 6 0 -1.381770 0.793727 1.068037 13 6 0 -2.971744 -0.418643 -0.466322 14 6 0 -0.802281 -2.536251 -0.888866 15 6 0 0.489297 -1.406006 0.914282 16 6 0 -3.934333 -0.803303 0.467792 17 6 0 -3.417792 -0.208303 -1.772191 18 6 0 2.655889 -0.964239 1.077973 19 6 0 -5.274496 -0.973791 0.158921 20 6 0 -4.752360 -0.368213 -2.134176 21 6 0 -3.260867 2.458881 1.325295 22 6 0 2.411825 -1.233734 2.402342 23 6 0 -5.660374 -0.748565 -1.155942 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836139 3.584627 -0.383380 26 6 0 5.139554 -0.645145 1.221757 27 6 0 3.982842 -0.109131 -0.832830 28 6 0 6.342449 -0.258840 0.652497 29 6 0 5.180356 0.278334 -1.413933 30 6 0 6.367810 0.206442 -0.671248 31 6 0 7.605530 0.604013 -1.263510 32 1 0 -1.531106 -2.008902 1.069150 33 1 0 -0.331250 1.063729 1.198439 34 1 0 -1.765289 0.383515 2.000834 35 1 0 -0.133753 -2.135250 -1.652107 36 1 0 -1.794010 -2.674820 -1.327436 37 1 0 -0.424516 -3.511294 -0.570391 38 1 0 -0.985362 1.225216 -1.278104 39 1 0 -2.686367 0.082952 -2.517842 40 1 0 -5.988726 -1.269217 0.918752 41 1 0 -5.088824 -0.202978 -3.151948 42 1 0 -3.686945 2.036007 2.224014 43 1 0 3.095117 -1.209382 3.239905 44 1 0 -2.900648 4.328056 -1.165796 45 1 0 5.137215 -1.017701 2.241091 46 1 0 3.057366 -0.055754 -1.396086 47 1 0 7.264105 -0.319656 1.222210 48 1 0 5.203991 0.638271 -2.437576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998354 3.467993 6.048781 2.944740 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820845 7 N 5.869885 4.596383 6.344623 2.787403 1.350834 8 N 7.094543 4.644058 5.845444 4.734595 2.188148 9 N 9.345254 12.817081 15.677160 9.421748 11.091922 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593757 2.916355 6.358587 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952735 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155666 7.834750 2.983083 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638441 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883942 3.515760 5.730087 4.167410 1.340777 22 C 1.712540 6.013659 10.143841 5.040278 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623682 11.078773 5.079775 6.603554 25 C 7.016621 5.125286 6.190749 3.986494 2.087547 26 C 4.702805 8.726242 12.394238 6.453829 7.752870 27 C 4.966828 8.027360 10.984627 4.782685 6.664377 28 C 6.077176 9.994710 13.481691 7.369964 8.774002 29 C 6.285540 9.388274 12.191875 5.953977 7.824911 30 C 6.759532 10.294756 13.392334 7.157875 8.808448 31 C 8.184086 11.681108 14.638913 8.382087 10.048479 32 H 2.797449 2.361093 6.092764 3.311147 4.052533 33 H 3.241737 3.883386 7.410436 2.565852 2.075255 34 H 3.293179 2.292694 6.379931 3.357240 2.058589 35 H 4.400681 4.958849 6.931890 2.533332 5.181088 36 H 4.822415 3.918328 5.456514 3.125508 5.120333 37 H 3.893447 4.632060 7.088368 3.854928 5.911120 38 H 5.145234 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833089 40 H 6.972799 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762141 5.369354 42 H 5.780651 3.092724 5.749150 4.832918 2.128638 43 H 2.449417 6.824763 11.106478 6.073586 6.613247 44 H 7.958342 6.125999 6.627462 4.578680 3.128731 45 H 4.435367 8.713594 12.651218 6.959359 8.009036 46 H 4.893290 7.393047 10.047436 3.846401 5.986228 47 H 6.780830 10.862114 14.484283 8.413341 9.692282 48 H 7.109436 9.856196 12.292655 6.110779 8.122966 6 7 8 9 10 6 N 0.000000 7 N 5.116973 0.000000 8 N 6.985040 2.255330 0.000000 9 N 7.602955 10.708596 12.824564 0.000000 10 C 3.191121 2.945122 4.383066 10.307871 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571663 2.419601 3.596771 10.384730 1.549791 13 C 4.631378 3.311417 4.125775 11.733298 1.531780 14 C 3.005309 5.365015 6.865205 10.069476 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152136 4.297594 12.858758 2.570172 17 C 5.440751 3.592336 4.418365 12.084937 2.544919 18 C 1.375819 5.982478 7.793486 6.859209 4.382316 19 C 6.832178 5.042020 4.744570 14.146503 3.860738 20 C 6.783100 4.579557 4.853632 13.434256 3.840023 21 C 6.065242 2.199277 1.324105 12.360307 3.507252 22 C 2.314948 6.420906 7.942948 7.768042 4.753041 23 C 7.360781 5.196079 4.986788 14.384178 4.326846 24 C 2.448970 6.709124 8.678058 5.391744 5.484662 25 C 6.430834 1.323535 1.353612 11.832543 4.039361 26 C 3.734746 7.909713 9.799007 4.832230 6.781626 27 C 2.827976 6.495355 8.631472 4.832498 5.530231 28 C 4.870162 8.771609 10.742742 3.509812 7.876578 29 C 4.212084 7.515414 9.685235 3.509885 6.823796 30 C 5.063464 8.597884 10.693277 2.592093 7.897525 31 C 6.457866 9.732486 11.845248 1.163531 9.213747 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999029 2.717506 4.209075 9.417899 2.165549 34 H 4.022434 3.298834 3.917536 11.047836 2.202771 35 H 2.764328 5.292281 7.051374 9.268686 2.819046 36 H 4.039499 5.460164 6.747512 11.021515 2.763134 37 H 3.252201 6.374544 7.830125 10.137894 3.497058 38 H 3.752266 1.945368 4.033807 9.614908 1.929741 39 H 5.198974 3.496368 4.752031 11.357763 2.709138 40 H 7.576608 5.867036 5.273905 15.005171 4.724270 41 H 7.518786 5.168989 5.457151 13.820710 4.711580 42 H 6.402814 3.227060 2.154165 12.972649 3.908191 43 H 3.358825 7.255784 8.682410 7.738196 5.766144 44 H 7.142332 2.102566 2.149661 12.019699 4.873398 45 H 4.093840 8.330769 10.071666 5.636196 7.082030 46 H 2.452245 5.727592 7.916776 5.653465 4.738205 47 H 5.836950 9.732976 11.645755 3.491018 8.861992 48 H 4.845886 7.643988 9.863123 3.491092 7.148436 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403775 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740600 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503591 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527314 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153943 6.679944 8.288189 6.583040 4.722113 27 C 5.200572 5.762596 6.971111 5.365767 4.115719 28 C 7.344182 7.806672 9.382509 7.655688 5.970252 29 C 6.562178 7.034722 8.236533 6.632460 5.501239 30 C 7.522263 7.964044 9.362691 7.679839 6.298477 31 C 8.895428 9.286747 10.656456 8.982923 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617944 34 H 2.745378 1.088794 2.861093 4.219336 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636672 6.479468 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238338 5.568109 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339642 6.866913 8.569957 6.883330 4.849160 46 H 4.546824 5.147762 6.111163 4.615952 3.708903 47 H 8.285535 8.718633 10.374659 8.627660 6.868261 48 H 7.027460 7.462288 8.476176 6.967883 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090589 6.840097 4.147092 4.710091 22 C 6.648418 7.243112 1.373371 8.011244 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602657 4.080861 7.279430 5.197965 4.728861 26 C 9.106531 9.076493 2.508204 10.473303 10.449351 27 C 8.053269 7.460671 2.478545 9.350375 8.835404 28 C 10.292852 10.057036 3.777478 11.649385 11.439943 29 C 9.369545 8.619357 3.758526 10.646390 9.979761 30 C 10.413987 9.856068 4.267156 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426614 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909211 4.161338 4.713272 4.189207 5.156161 35 H 4.551095 3.809522 4.075132 5.572796 4.968535 36 H 3.362499 2.986333 5.339820 4.149282 3.837069 37 H 4.553005 4.616685 4.323596 5.522058 5.572667 38 H 3.982395 2.866324 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347715 4.591190 7.109601 3.980429 5.090109 43 H 7.567210 8.278964 2.219677 8.921793 9.548361 44 H 5.483426 4.605834 7.994873 5.958155 5.140189 45 H 9.245731 9.484182 2.740927 10.617961 10.833674 46 H 7.274388 6.487865 2.665989 8.525301 7.850747 47 H 11.234237 11.094222 4.655314 12.600595 12.476502 48 H 9.696818 8.688761 4.628169 10.915092 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711887 8.834997 0.000000 24 C 7.859899 2.536360 9.745296 0.000000 25 C 2.089800 7.649704 5.229694 8.000078 0.000000 26 C 8.956159 3.029971 11.059051 1.403609 9.169467 27 C 7.982700 3.768178 9.669793 1.403615 7.768163 28 C 10.003117 4.411596 12.148170 2.425137 10.004587 29 C 9.138512 4.951270 10.892314 2.425992 8.732572 30 C 10.088165 5.212569 12.075768 2.799652 9.808551 31 C 11.323473 6.617428 13.335113 4.228213 10.894363 32 H 4.797788 4.233791 4.856989 5.688928 5.924569 33 H 3.247337 3.775205 6.101400 4.630874 3.889929 34 H 2.645799 4.497220 5.139896 5.981284 4.132591 35 H 6.304745 4.871474 5.719495 4.864053 6.452097 36 H 5.961840 5.803191 4.323036 6.375250 6.415446 37 H 6.876155 4.697792 5.948929 5.370469 7.496865 38 H 3.671176 5.579695 5.076068 5.536365 3.129333 39 H 4.554645 7.206485 3.375042 7.309911 4.103667 40 H 4.637371 8.530624 2.164082 9.965337 5.932466 41 H 5.520202 9.390012 2.146713 9.746081 5.204374 42 H 1.080769 6.922282 4.803370 8.247418 3.149698 43 H 7.584222 1.081200 9.807877 2.945857 8.443371 44 H 3.135141 8.478649 5.778258 8.578732 1.081214 45 H 9.135266 2.738690 11.322553 2.164548 9.573069 46 H 7.324573 4.028947 8.748523 2.148134 7.000811 47 H 10.886043 5.076699 13.148450 3.409854 10.946976 48 H 9.440744 5.892827 11.027254 3.411061 8.805932 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512714 8.386275 33 H 5.731535 4.910503 6.825357 6.149726 7.007715 34 H 7.024384 6.427547 8.244153 7.740393 8.562632 35 H 6.187671 4.660764 7.125538 5.841393 6.979679 36 H 7.661089 6.340301 8.715449 7.574324 8.680297 37 H 6.510413 5.573903 7.606952 6.818169 7.743863 38 H 6.874748 5.163507 7.721817 6.239481 7.448175 39 H 8.704009 6.881461 9.575353 7.946202 9.241389 40 H 11.149883 10.190486 12.375364 11.514544 12.545503 41 H 11.133038 9.363879 12.047860 10.426333 11.729278 42 H 9.279018 8.530624 10.407916 9.744388 10.622049 43 H 2.927629 4.311123 4.259505 5.312225 5.292655 44 H 9.750794 8.196458 10.477626 9.042370 10.155618 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322560 3.301126 0.000000 34 H 9.925564 2.578088 1.778482 0.000000 35 H 8.218946 3.061666 4.289299 4.727586 0.000000 36 H 9.955209 2.501238 4.743043 4.520135 1.775669 37 H 9.049740 2.483911 4.905944 4.855761 1.774303 38 H 8.613335 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310104 4.507687 4.621380 3.490810 40 H 13.895145 4.521076 6.126002 4.662601 6.452910 41 H 12.859396 5.808304 6.570002 6.159629 5.525933 42 H 11.905184 4.726800 3.641129 2.544267 6.711846 43 H 6.626687 5.172364 4.590709 5.262715 5.934190 44 H 11.147099 6.857672 4.779880 5.184206 7.047449 45 H 4.583095 6.842692 5.943364 7.047389 6.647481 46 H 4.597680 5.562936 4.412201 5.915237 3.817472 47 H 2.673675 8.957272 7.720346 9.090141 8.141645 48 H 2.673386 8.041529 6.636303 8.266515 6.066374 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961524 6.181010 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731747 2.501129 4.303173 42 H 6.195796 7.016030 4.496750 5.225014 4.233959 43 H 6.849210 5.674942 6.556675 8.261194 9.375901 44 H 7.091618 8.242642 3.648088 4.460365 6.723916 45 H 7.970088 6.712323 7.409545 9.223194 11.207069 46 H 5.513626 4.974538 4.242459 5.853892 9.416090 47 H 9.700358 8.515566 8.757392 10.637762 13.290270 48 H 7.821829 7.237773 6.324317 7.910283 11.839779 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432906 7.586893 0.000000 44 H 5.409546 4.166842 9.274838 0.000000 45 H 11.589673 9.337624 2.281346 10.236759 0.000000 46 H 8.334575 7.935132 4.777520 7.400591 4.298856 47 H 13.105027 11.246255 4.716267 11.429173 2.459481 48 H 10.351815 10.135721 6.332059 8.995394 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935535095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392938457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2407 904. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001259 -0.000001735 -0.000001381 2 9 0.000000833 -0.000001191 0.000001018 3 9 -0.000000698 0.000000884 0.000002666 4 8 -0.000000556 0.000000757 0.000000583 5 7 0.000000239 -0.000000530 0.000002443 6 7 0.000000054 -0.000000179 -0.000001410 7 7 -0.000000101 0.000000168 0.000002610 8 7 0.000000318 -0.000000559 0.000004104 9 7 -0.000000786 0.000001234 -0.000003385 10 6 -0.000000069 0.000000021 0.000000567 11 6 0.000000151 -0.000000221 -0.000000598 12 6 0.000000514 -0.000000746 0.000001185 13 6 -0.000000249 0.000000256 0.000001134 14 6 -0.000000380 0.000000566 -0.000001261 15 6 0.000000527 -0.000000585 -0.000001167 16 6 0.000000277 -0.000000342 0.000001268 17 6 -0.000000767 0.000001101 0.000001550 18 6 0.000000447 -0.000000711 -0.000001867 19 6 0.000000114 -0.000000170 0.000001879 20 6 -0.000000954 0.000001343 0.000001975 21 6 0.000000605 -0.000000878 0.000003124 22 6 0.000001127 -0.000001584 -0.000001824 23 6 -0.000000534 0.000000679 0.000002192 24 6 0.000000276 -0.000000295 -0.000002177 25 6 -0.000000281 0.000000274 0.000003687 26 6 0.000000706 -0.000000785 -0.000002763 27 6 -0.000000361 0.000000634 -0.000001995 28 6 0.000000328 -0.000000332 -0.000003294 29 6 -0.000000463 0.000000991 -0.000002104 30 6 -0.000000209 0.000000519 -0.000002843 31 6 -0.000000874 0.000000792 -0.000002983 32 1 0.000000536 -0.000000729 -0.000000579 33 1 0.000000562 -0.000000797 0.000000880 34 1 0.000000944 -0.000001330 0.000001092 35 1 -0.000000742 0.000001061 -0.000001305 36 1 -0.000000573 0.000000838 -0.000000887 37 1 -0.000000220 0.000000355 -0.000002077 38 1 -0.000000595 0.000000818 0.000001280 39 1 -0.000001175 0.000001605 0.000001332 40 1 0.000000445 -0.000000676 0.000001984 41 1 -0.000001464 0.000001999 0.000002255 42 1 0.000001053 -0.000001491 0.000003036 43 1 0.000001543 -0.000002105 -0.000002193 44 1 -0.000000568 0.000000720 0.000004205 45 1 0.000001049 -0.000001451 -0.000003025 46 1 -0.000000669 0.000000937 -0.000001424 47 1 0.000000543 -0.000000762 -0.000003563 48 1 -0.000001163 0.000001634 -0.000001944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004205 RMS 0.000001456 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 0.000000039 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 18 19 41 DE= -1.14D-11 DEPred=-4.28D-12 R= 2.65D+00 Trust test= 2.65D+00 RLast= 5.66D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00112 0.00285 0.00291 0.00349 0.00599 Eigenvalues --- 0.00722 0.01000 0.01141 0.01451 0.01535 Eigenvalues --- 0.01811 0.01900 0.01915 0.02047 0.02060 Eigenvalues --- 0.02122 0.02129 0.02152 0.02167 0.02173 Eigenvalues --- 0.02184 0.02197 0.02206 0.02216 0.02222 Eigenvalues --- 0.02244 0.02251 0.02256 0.02268 0.02422 Eigenvalues --- 0.02482 0.02510 0.02777 0.03328 0.04053 Eigenvalues --- 0.04895 0.05096 0.05339 0.05580 0.05642 Eigenvalues --- 0.05681 0.05898 0.06205 0.06690 0.06811 Eigenvalues --- 0.07862 0.08372 0.08502 0.09119 0.12153 Eigenvalues --- 0.12975 0.15054 0.15426 0.15962 0.15996 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16013 Eigenvalues --- 0.16064 0.16118 0.16170 0.16337 0.17181 Eigenvalues --- 0.17522 0.19772 0.20508 0.21206 0.22087 Eigenvalues --- 0.22402 0.22740 0.22962 0.23794 0.24119 Eigenvalues --- 0.24374 0.24663 0.24944 0.25000 0.25094 Eigenvalues --- 0.25277 0.25657 0.25789 0.26459 0.27349 Eigenvalues --- 0.27933 0.28712 0.30330 0.31276 0.31983 Eigenvalues --- 0.32805 0.33502 0.34236 0.34269 0.34452 Eigenvalues --- 0.34471 0.34660 0.34903 0.35035 0.35337 Eigenvalues --- 0.35356 0.35360 0.35453 0.35539 0.35543 Eigenvalues --- 0.35616 0.35901 0.35943 0.36085 0.36244 Eigenvalues --- 0.36857 0.40160 0.41609 0.42288 0.42370 Eigenvalues --- 0.43043 0.44075 0.44880 0.45195 0.45571 Eigenvalues --- 0.46259 0.46546 0.47016 0.47429 0.47652 Eigenvalues --- 0.48357 0.49095 0.49510 0.49709 0.52125 Eigenvalues --- 0.52974 0.53757 0.55011 0.56366 0.60891 Eigenvalues --- 0.63503 0.67101 1.25873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.50492412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76254 0.23746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 -0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 -0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 -0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 -0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 -0.00000 0.00000 0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 -0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 -0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 -0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 -0.00000 0.00000 0.00000 1.91744 A22 1.90176 0.00000 -0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 -0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 -0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 -0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 -0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 -0.00000 -0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 0.00000 -0.00000 0.00000 0.00000 2.13214 A43 2.05809 0.00000 -0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 -0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 -0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 -0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 -0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 -0.00000 -0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 0.00000 -0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 -0.00000 0.00000 0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 -0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 -0.00000 0.00000 0.00000 2.12453 A64 2.08284 0.00000 -0.00000 0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 -0.00000 -0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 0.00000 -0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 -0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 0.00000 -0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 -0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 -0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 -0.00000 0.00000 0.00000 0.00514 D2 -3.12647 -0.00000 -0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 -0.00000 -0.00000 -0.00000 3.12621 D5 -2.85307 -0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 0.00000 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0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D102 0.02247 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D109 -0.00426 0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 -0.00000 0.00000 0.00000 3.12492 D112 -0.01043 -0.00000 -0.00000 0.00000 0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.805274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633135 2.627136 2 9 0 -3.562612 -1.017873 1.751507 3 9 0 -6.953660 -0.906173 -1.480688 4 8 0 -0.769905 0.275544 -1.203638 5 7 0 -2.138734 1.986179 0.763984 6 7 0 1.556312 -1.068449 0.257636 7 7 0 -1.855247 2.696679 -0.349379 8 7 0 -3.726369 3.486134 0.631528 9 7 0 8.613562 0.928125 -1.745820 10 6 0 -1.497813 -0.216169 -0.101794 11 6 0 -0.873095 -1.582569 0.305070 12 6 0 -1.381766 0.793726 1.068033 13 6 0 -2.971744 -0.418644 -0.466322 14 6 0 -0.802283 -2.536255 -0.888867 15 6 0 0.489296 -1.406010 0.914281 16 6 0 -3.934332 -0.803300 0.467794 17 6 0 -3.417793 -0.208306 -1.772191 18 6 0 2.655887 -0.964243 1.077972 19 6 0 -5.274497 -0.973785 0.158925 20 6 0 -4.752362 -0.368214 -2.134174 21 6 0 -3.260859 2.458883 1.325293 22 6 0 2.411824 -1.233741 2.402341 23 6 0 -5.660376 -0.748562 -1.155938 24 6 0 3.943018 -0.572129 0.491626 25 6 0 -2.836134 3.584626 -0.383384 26 6 0 5.139553 -0.645146 1.221757 27 6 0 3.982840 -0.109127 -0.832828 28 6 0 6.342447 -0.258838 0.652498 29 6 0 5.180354 0.278341 -1.413929 30 6 0 6.367807 0.206449 -0.671244 31 6 0 7.605527 0.604023 -1.263505 32 1 0 -1.531108 -2.008904 1.069149 33 1 0 -0.331245 1.063726 1.198432 34 1 0 -1.765283 0.383516 2.000832 35 1 0 -0.133754 -2.135256 -1.652108 36 1 0 -1.794012 -2.674822 -1.327437 37 1 0 -0.424520 -3.511298 -0.570391 38 1 0 -0.985361 1.225211 -1.278109 39 1 0 -2.686369 0.082946 -2.517843 40 1 0 -5.988726 -1.269209 0.918758 41 1 0 -5.088827 -0.202981 -3.151946 42 1 0 -3.686936 2.036011 2.224014 43 1 0 3.095116 -1.209391 3.239904 44 1 0 -2.900643 4.328054 -1.165802 45 1 0 5.137214 -1.017705 2.241090 46 1 0 3.057364 -0.055750 -1.396084 47 1 0 7.264103 -0.319654 1.222211 48 1 0 5.203988 0.638281 -2.437572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545750 4.266734 6.301749 0.000000 5 N 4.998357 3.467991 6.048782 2.944741 0.000000 6 N 2.562173 5.332691 8.687216 3.058255 4.820841 7 N 5.869889 4.596381 6.344622 2.787403 1.350834 8 N 7.094545 4.644055 5.845445 4.734595 2.188148 9 N 9.345253 12.817075 15.677160 9.421745 11.091910 10 C 3.815819 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593760 2.916354 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952733 4.110533 6.391155 2.829549 4.997042 15 C 1.749197 4.155666 7.834749 2.983084 4.293725 16 C 5.234937 1.353564 3.594927 3.737806 3.330629 17 C 6.233201 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255099 9.944522 4.298706 5.638437 19 C 6.554622 2.338548 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557799 21 C 5.883943 3.515757 5.730088 4.167411 1.340777 22 C 1.712540 6.013657 10.143840 5.040280 5.810308 23 C 7.505851 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623679 11.078773 5.079775 6.603547 25 C 7.016625 5.125283 6.190749 3.986494 2.087547 26 C 4.702805 8.726239 12.394238 6.453829 7.752864 27 C 4.966828 8.027357 10.984627 4.782683 6.664367 28 C 6.077176 9.994706 13.481690 7.369963 8.773994 29 C 6.285540 9.388270 12.191875 5.953974 7.824901 30 C 6.759531 10.294752 13.392334 7.157873 8.808437 31 C 8.184085 11.681103 14.638913 8.382084 10.048467 32 H 2.797448 2.361094 6.092762 3.311146 4.052533 33 H 3.241742 3.883386 7.410437 2.565851 2.075255 34 H 3.293180 2.292694 6.379932 3.357240 2.058589 35 H 4.400679 4.958852 6.931893 2.533332 5.181088 36 H 4.822414 3.918332 5.456516 3.125506 5.120333 37 H 3.893444 4.632062 7.088370 3.854928 5.911120 38 H 5.145238 4.566424 6.340696 0.976644 2.465661 39 H 6.426917 4.495215 4.501535 2.331751 3.833091 40 H 6.972798 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369355 42 H 5.780652 3.092721 5.749152 4.832919 2.128638 43 H 2.449417 6.824760 11.106477 6.073589 6.613247 44 H 7.958346 6.125996 6.627461 4.578680 3.128731 45 H 4.435367 8.713591 12.651217 6.959360 8.009032 46 H 4.893290 7.393044 10.047436 3.846398 5.986218 47 H 6.780830 10.862110 14.484283 8.413340 9.692275 48 H 7.109436 9.856192 12.292655 6.110775 8.122953 6 7 8 9 10 6 N 0.000000 7 N 5.116970 0.000000 8 N 6.985036 2.255330 0.000000 9 N 7.602955 10.708584 12.824550 0.000000 10 C 3.191120 2.945122 4.383066 10.307867 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571658 2.419601 3.596771 10.384720 1.549791 13 C 4.631377 3.311416 4.125775 11.733295 1.531780 14 C 3.005311 5.365015 6.865206 10.069480 2.546771 15 C 1.297557 4.891398 6.464120 8.861604 2.529175 16 C 5.501058 4.152135 4.297592 12.858755 2.570172 17 C 5.440750 3.592337 4.418367 12.084936 2.544919 18 C 1.375819 5.982475 7.793482 6.859209 4.382315 19 C 6.832177 5.042019 4.744569 14.146501 3.860738 20 C 6.783100 4.579557 4.853635 13.434256 3.840023 21 C 6.065237 2.199277 1.324105 12.360293 3.507252 22 C 2.314948 6.420908 7.942947 7.768041 4.753041 23 C 7.360781 5.196078 4.986789 14.384177 4.326846 24 C 2.448970 6.709119 8.678051 5.391744 5.484660 25 C 6.430831 1.323535 1.353612 11.832530 4.039361 26 C 3.734747 7.909708 9.799001 4.832229 6.781624 27 C 2.827976 6.495346 8.631462 4.832498 5.530228 28 C 4.870162 8.771603 10.742733 3.509812 7.876576 29 C 4.212084 7.515404 9.685223 3.509884 6.823793 30 C 5.063464 8.597875 10.693266 2.592093 7.897522 31 C 6.457866 9.732475 11.845234 1.163531 9.213744 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999023 2.717506 4.209074 9.417886 2.165549 34 H 4.022428 3.298834 3.917536 11.047824 2.202771 35 H 2.764330 5.292281 7.051375 9.268690 2.819046 36 H 4.039500 5.460163 6.747513 11.021519 2.763134 37 H 3.252204 6.374544 7.830126 10.137901 3.497058 38 H 3.752265 1.945368 4.033808 9.614902 1.929741 39 H 5.198974 3.496370 4.752034 11.357763 2.709138 40 H 7.576608 5.867034 5.273902 15.005168 4.724270 41 H 7.518787 5.168990 5.457155 13.820711 4.711580 42 H 6.402808 3.227060 2.154165 12.972634 3.908191 43 H 3.358825 7.255786 8.682410 7.738196 5.766145 44 H 7.142329 2.102566 2.149662 12.019686 4.873398 45 H 4.093840 8.330767 10.071661 5.636196 7.082030 46 H 2.452245 5.727582 7.916765 5.653464 4.738201 47 H 5.836950 9.732970 11.645746 3.491017 8.861990 48 H 4.845886 7.643975 9.863109 3.491091 7.148432 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827976 4.486769 17 C 3.560773 3.635430 1.395885 3.611164 4.890498 18 C 3.665163 4.403771 5.861123 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851791 5.829123 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400925 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062727 2.795202 5.183459 6.522001 24 C 4.924504 5.527308 6.982490 5.318029 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153943 6.679939 8.288188 6.583042 4.722113 27 C 5.200572 5.762587 6.971109 5.365770 4.115720 28 C 7.344182 7.806665 9.382507 7.655691 5.970252 29 C 6.562179 7.034712 8.236531 6.632464 5.501239 30 C 7.522263 7.964035 9.362689 7.679842 6.298477 31 C 8.895428 9.286737 10.656453 8.982926 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088793 2.861094 4.219336 3.076706 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745763 3.881457 2.131143 3.614354 4.907271 40 H 5.161830 5.049957 3.426965 5.636675 6.479467 41 H 5.623755 5.704731 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711433 6.238338 5.568107 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448424 4.798486 7.183213 6.978389 45 H 6.339642 6.866909 8.569956 6.883331 4.849160 46 H 4.546824 5.147752 6.111161 4.615956 3.708903 47 H 8.285535 8.718626 10.374657 8.627662 6.868261 48 H 7.027461 7.462278 8.476173 6.967888 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620364 6.751627 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090591 6.840092 4.147091 4.710093 22 C 6.648417 7.243112 1.373371 8.011243 8.523770 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232259 9.085485 25 C 4.602655 4.080863 7.279428 5.197963 4.728862 26 C 9.106529 9.076493 2.508205 10.473301 10.449351 27 C 8.053267 7.460671 2.478545 9.350374 8.835405 28 C 10.292849 10.057035 3.777479 11.649384 11.439943 29 C 9.369543 8.619357 3.758526 10.646388 9.979761 30 C 10.413985 9.856068 4.267157 11.731384 11.230697 31 C 11.753565 11.064909 5.695691 13.054033 12.426613 32 H 2.755104 3.856806 4.315359 3.989102 4.830074 33 H 4.123331 4.468719 3.612496 5.446813 5.718653 34 H 2.909211 4.161339 4.713266 4.189208 5.156162 35 H 4.551098 3.809524 4.075133 5.572799 4.968538 36 H 3.362503 2.986332 5.339821 4.149286 3.837069 37 H 4.553006 4.616684 4.323598 5.522060 5.572666 38 H 3.982395 2.866324 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347715 4.591193 7.109595 3.980429 5.090111 43 H 7.567209 8.278965 2.219678 8.921791 9.548361 44 H 5.483424 4.605835 7.994871 5.958153 5.140189 45 H 9.245729 9.484182 2.740927 10.617959 10.833674 46 H 7.274386 6.487865 2.665989 8.525300 7.850747 47 H 11.234234 11.094222 4.655314 12.600593 12.476502 48 H 9.696815 8.688761 4.628169 10.915091 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711888 8.834996 0.000000 24 C 7.859891 2.536360 9.745295 0.000000 25 C 2.089800 7.649705 5.229693 8.000073 0.000000 26 C 8.956151 3.029972 11.059050 1.403609 9.169462 27 C 7.982690 3.768179 9.669792 1.403615 7.768154 28 C 10.003107 4.411596 12.148170 2.425137 10.004580 29 C 9.138500 4.951270 10.892314 2.425992 8.732561 30 C 10.088153 5.212569 12.075767 2.799652 9.808541 31 C 11.323459 6.617428 13.335112 4.228213 10.894351 32 H 4.797788 4.233791 4.856988 5.688929 5.924569 33 H 3.247337 3.775205 6.101400 4.630866 3.889929 34 H 2.645799 4.497216 5.139897 5.981277 4.132591 35 H 6.304746 4.871473 5.719498 4.864055 6.452098 36 H 5.961842 5.803190 4.323038 6.375251 6.415446 37 H 6.876155 4.697792 5.948930 5.370473 7.496865 38 H 3.671177 5.579698 5.076068 5.536363 3.129334 39 H 4.554648 7.206486 3.375042 7.309911 4.103670 40 H 4.637370 8.530622 2.164082 9.965335 5.932463 41 H 5.520205 9.390013 2.146713 9.746082 5.204376 42 H 1.080769 6.922279 4.803372 8.247409 3.149698 43 H 7.584220 1.081200 9.807876 2.945857 8.443373 44 H 3.135141 8.478650 5.778257 8.578727 1.081214 45 H 9.135261 2.738690 11.322552 2.164548 9.573066 46 H 7.324563 4.028947 8.748523 2.148134 7.000801 47 H 10.886034 5.076699 13.148449 3.409854 10.946969 48 H 9.440731 5.892827 11.027254 3.411061 8.805919 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810348 6.134353 8.076459 7.512715 8.386275 33 H 5.731528 4.910492 6.825348 6.149714 7.007704 34 H 7.024377 6.427538 8.244144 7.740383 8.562622 35 H 6.187672 4.660768 7.125540 5.841397 6.979682 36 H 7.661090 6.340304 8.715451 7.574327 8.680300 37 H 6.510417 5.573909 7.606957 6.818176 7.743870 38 H 6.874747 5.163502 7.721815 6.239475 7.448171 39 H 8.704010 6.881462 9.575354 7.946202 9.241390 40 H 11.149881 10.190484 12.375361 11.514542 12.545500 41 H 11.133039 9.363880 12.047860 10.426334 11.729279 42 H 9.279010 8.530613 10.407906 9.744376 10.622037 43 H 2.927629 4.311124 4.259505 5.312225 5.292655 44 H 9.750790 8.196450 10.477619 9.042359 10.155609 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322548 3.301127 0.000000 34 H 9.925553 2.578089 1.778482 0.000000 35 H 8.218949 3.061666 4.289297 4.727586 0.000000 36 H 9.955212 2.501238 4.743042 4.520137 1.775669 37 H 9.049747 2.483911 4.905943 4.855760 1.774303 38 H 8.613329 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310102 4.507687 4.621381 3.490811 40 H 13.895142 4.521076 6.126002 4.662601 6.452913 41 H 12.859397 5.808302 6.570002 6.159630 5.525934 42 H 11.905170 4.726800 3.641128 2.544267 6.711847 43 H 6.626686 5.172363 4.590710 5.262712 5.934189 44 H 11.147087 6.857672 4.779879 5.184206 7.047450 45 H 4.583094 6.842692 5.943360 7.047383 6.647481 46 H 4.597680 5.562936 4.412189 5.915227 3.817476 47 H 2.673674 8.957272 7.720338 9.090133 8.141646 48 H 2.673386 8.041529 6.636289 8.266504 6.066379 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133473 4.671950 2.394815 0.000000 40 H 4.961529 6.181013 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731747 2.501129 4.303173 42 H 6.195798 7.016031 4.496751 5.225017 4.233959 43 H 6.849209 5.674941 6.556678 8.261196 9.375899 44 H 7.091617 8.242642 3.648089 4.460367 6.723912 45 H 7.970089 6.712325 7.409545 9.223195 11.207067 46 H 5.513629 4.974545 4.242453 5.853892 9.416088 47 H 9.700360 8.515570 8.757390 10.637762 13.290268 48 H 7.821833 7.237781 6.324310 7.910283 11.839777 41 42 43 44 45 41 H 0.000000 42 H 5.989936 0.000000 43 H 10.432906 7.586889 0.000000 44 H 5.409547 4.166842 9.274841 0.000000 45 H 11.589673 9.337617 2.281346 10.236757 0.000000 46 H 8.334576 7.935121 4.777520 7.400582 4.298856 47 H 13.105028 11.246244 4.716267 11.429167 2.459481 48 H 10.351816 10.135707 6.332059 8.995381 4.963529 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937598770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395002115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.75D-09 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001249 -0.000001724 -0.000001397 2 9 0.000000841 -0.000001208 0.000001036 3 9 -0.000000662 0.000000885 0.000002670 4 8 -0.000000529 0.000000778 0.000000562 5 7 0.000000388 -0.000000533 0.000002264 6 7 0.000000182 -0.000000163 -0.000001371 7 7 -0.000000233 0.000000223 0.000002701 8 7 0.000000226 -0.000000400 0.000004016 9 7 -0.000000836 0.000001201 -0.000003367 10 6 -0.000000037 0.000000062 0.000000602 11 6 0.000000188 -0.000000242 -0.000000624 12 6 0.000000515 -0.000000737 0.000001195 13 6 -0.000000163 0.000000269 0.000001142 14 6 -0.000000381 0.000000561 -0.000001244 15 6 0.000000406 -0.000000609 -0.000001120 16 6 0.000000219 -0.000000367 0.000001370 17 6 -0.000000835 0.000001122 0.000001437 18 6 0.000000612 -0.000000682 -0.000001818 19 6 0.000000043 -0.000000177 0.000001800 20 6 -0.000001007 0.000001330 0.000002009 21 6 0.000000621 -0.000000943 0.000003157 22 6 0.000001139 -0.000001545 -0.000001968 23 6 -0.000000482 0.000000688 0.000002192 24 6 0.000000215 -0.000000301 -0.000002186 25 6 -0.000000145 0.000000163 0.000003688 26 6 0.000000496 -0.000000763 -0.000002798 27 6 -0.000000404 0.000000534 -0.000001816 28 6 0.000000292 -0.000000418 -0.000002971 29 6 -0.000000787 0.000000954 -0.000002265 30 6 -0.000000346 0.000000474 -0.000002784 31 6 -0.000000361 0.000000969 -0.000003224 32 1 0.000000519 -0.000000729 -0.000000563 33 1 0.000000556 -0.000000814 0.000000877 34 1 0.000000932 -0.000001351 0.000001111 35 1 -0.000000736 0.000001070 -0.000001312 36 1 -0.000000588 0.000000833 -0.000000897 37 1 -0.000000220 0.000000350 -0.000002080 38 1 -0.000000615 0.000000805 0.000001297 39 1 -0.000001164 0.000001616 0.000001330 40 1 0.000000462 -0.000000678 0.000001988 41 1 -0.000001447 0.000002001 0.000002276 42 1 0.000001002 -0.000001530 0.000003113 43 1 0.000001523 -0.000002108 -0.000002220 44 1 -0.000000589 0.000000726 0.000004224 45 1 0.000001072 -0.000001424 -0.000003038 46 1 -0.000000623 0.000000930 -0.000001439 47 1 0.000000612 -0.000000738 -0.000003554 48 1 -0.000001119 0.000001639 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000026 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 18 19 42 DE= 2.41D-11 DEPred=-1.81D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00111 0.00233 0.00335 0.00370 0.00639 Eigenvalues --- 0.00703 0.01001 0.01185 0.01461 0.01536 Eigenvalues --- 0.01811 0.01896 0.01924 0.02047 0.02061 Eigenvalues --- 0.02122 0.02129 0.02159 0.02168 0.02174 Eigenvalues --- 0.02182 0.02197 0.02206 0.02215 0.02222 Eigenvalues --- 0.02244 0.02251 0.02257 0.02266 0.02433 Eigenvalues --- 0.02457 0.02510 0.02781 0.03316 0.04015 Eigenvalues --- 0.04865 0.05013 0.05363 0.05613 0.05640 Eigenvalues --- 0.05678 0.05906 0.06210 0.06689 0.06747 Eigenvalues --- 0.07753 0.08504 0.08522 0.09169 0.12595 Eigenvalues --- 0.13860 0.15090 0.15405 0.15965 0.15997 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16013 Eigenvalues --- 0.16068 0.16114 0.16218 0.16342 0.17172 Eigenvalues --- 0.17609 0.19480 0.20619 0.21355 0.22071 Eigenvalues --- 0.22521 0.22742 0.22875 0.23747 0.24097 Eigenvalues --- 0.24386 0.24679 0.24958 0.24999 0.25108 Eigenvalues --- 0.25270 0.25677 0.25882 0.26377 0.27378 Eigenvalues --- 0.27934 0.28606 0.30340 0.31765 0.32097 Eigenvalues --- 0.32932 0.33630 0.34221 0.34423 0.34452 Eigenvalues --- 0.34458 0.34649 0.34889 0.35048 0.35342 Eigenvalues --- 0.35361 0.35393 0.35462 0.35543 0.35559 Eigenvalues --- 0.35624 0.35906 0.35962 0.36183 0.36219 Eigenvalues --- 0.36918 0.40805 0.41738 0.41958 0.42381 Eigenvalues --- 0.43063 0.44591 0.44815 0.45421 0.46113 Eigenvalues --- 0.46529 0.46677 0.47129 0.47435 0.47720 Eigenvalues --- 0.49027 0.49250 0.49651 0.49737 0.52152 Eigenvalues --- 0.52761 0.53731 0.55030 0.56368 0.61123 Eigenvalues --- 0.63469 0.67258 1.25830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.77581673D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70485 0.29515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 -0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.364093D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633124 2.627139 2 9 0 -3.562614 -1.017878 1.751505 3 9 0 -6.953656 -0.906180 -1.480696 4 8 0 -0.769905 0.275551 -1.203633 5 7 0 -2.138741 1.986180 0.763988 6 7 0 1.556313 -1.068446 0.257637 7 7 0 -1.855252 2.696682 -0.349373 8 7 0 -3.726379 3.486131 0.631529 9 7 0 8.613566 0.928110 -1.745827 10 6 0 -1.497813 -0.216166 -0.101791 11 6 0 -0.873094 -1.582565 0.305072 12 6 0 -1.381771 0.793728 1.068037 13 6 0 -2.971743 -0.418643 -0.466322 14 6 0 -0.802280 -2.536251 -0.888865 15 6 0 0.489297 -1.406004 0.914283 16 6 0 -3.934333 -0.803303 0.467792 17 6 0 -3.417791 -0.208303 -1.772192 18 6 0 2.655889 -0.964238 1.077973 19 6 0 -5.274496 -0.973791 0.158920 20 6 0 -4.752359 -0.368214 -2.134177 21 6 0 -3.260869 2.458881 1.325294 22 6 0 2.411825 -1.233732 2.402343 23 6 0 -5.660373 -0.748566 -1.155943 24 6 0 3.943021 -0.572128 0.491625 25 6 0 -2.836142 3.584626 -0.383380 26 6 0 5.139555 -0.645148 1.221756 27 6 0 3.982842 -0.109128 -0.832830 28 6 0 6.342450 -0.258844 0.652495 29 6 0 5.180357 0.278336 -1.413932 30 6 0 6.367810 0.206441 -0.671248 31 6 0 7.605531 0.604011 -1.263510 32 1 0 -1.531105 -2.008901 1.069151 33 1 0 -0.331250 1.063730 1.198439 34 1 0 -1.765289 0.383516 2.000835 35 1 0 -0.133752 -2.135249 -1.652106 36 1 0 -1.794010 -2.674820 -1.327435 37 1 0 -0.424515 -3.511293 -0.570390 38 1 0 -0.985363 1.225217 -1.278104 39 1 0 -2.686366 0.082952 -2.517842 40 1 0 -5.988726 -1.269218 0.918752 41 1 0 -5.088823 -0.202980 -3.151949 42 1 0 -3.686947 2.036005 2.224013 43 1 0 3.095117 -1.209381 3.239906 44 1 0 -2.900650 4.328056 -1.165797 45 1 0 5.137216 -1.017706 2.241089 46 1 0 3.057366 -0.055749 -1.396084 47 1 0 7.264107 -0.319662 1.222207 48 1 0 5.203991 0.638275 -2.437575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998354 3.467992 6.048781 2.944740 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820846 7 N 5.869885 4.596382 6.344623 2.787403 1.350834 8 N 7.094543 4.644056 5.845443 4.734595 2.188148 9 N 9.345254 12.817081 15.677160 9.421748 11.091925 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593757 2.916354 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826787 14 C 3.952735 4.110530 6.391152 2.829550 4.997042 15 C 1.749197 4.155667 7.834749 2.983082 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255103 9.944522 4.298705 5.638443 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883942 3.515758 5.730086 4.167410 1.340777 22 C 1.712540 6.013660 10.143842 5.040277 5.810309 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623683 11.078773 5.079776 6.603556 25 C 7.016621 5.125284 6.190749 3.986494 2.087547 26 C 4.702805 8.726243 12.394239 6.453829 7.752873 27 C 4.966828 8.027361 10.984627 4.782685 6.664377 28 C 6.077176 9.994711 13.481691 7.369964 8.774005 29 C 6.285540 9.388275 12.191875 5.953977 7.824913 30 C 6.759532 10.294757 13.392334 7.157876 8.808450 31 C 8.184086 11.681109 14.638913 8.382087 10.048481 32 H 2.797449 2.361094 6.092764 3.311147 4.052532 33 H 3.241737 3.883386 7.410437 2.565851 2.075255 34 H 3.293179 2.292694 6.379931 3.357240 2.058589 35 H 4.400681 4.958849 6.931889 2.533333 5.181088 36 H 4.822415 3.918328 5.456513 3.125508 5.120333 37 H 3.893447 4.632060 7.088368 3.854928 5.911120 38 H 5.145234 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833090 40 H 6.972800 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762141 5.369354 42 H 5.780651 3.092721 5.749149 4.832918 2.128638 43 H 2.449417 6.824764 11.106478 6.073586 6.613248 44 H 7.958342 6.125998 6.627461 4.578680 3.128731 45 H 4.435367 8.713595 12.651218 6.959360 8.009040 46 H 4.893290 7.393047 10.047436 3.846400 5.986227 47 H 6.780830 10.862115 14.484284 8.413341 9.692287 48 H 7.109436 9.856196 12.292655 6.110779 8.122966 6 7 8 9 10 6 N 0.000000 7 N 5.116975 0.000000 8 N 6.985041 2.255330 0.000000 9 N 7.602955 10.708599 12.824568 0.000000 10 C 3.191122 2.945122 4.383066 10.307872 0.000000 11 C 2.483664 4.439019 5.825760 10.025288 1.556553 12 C 3.571663 2.419601 3.596771 10.384732 1.549791 13 C 4.631378 3.311417 4.125774 11.733298 1.531780 14 C 3.005309 5.365015 6.865204 10.069476 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152136 4.297592 12.858759 2.570172 17 C 5.440750 3.592337 4.418364 12.084937 2.544919 18 C 1.375819 5.982479 7.793488 6.859209 4.382317 19 C 6.832178 5.042020 4.744568 14.146504 3.860738 20 C 6.783100 4.579557 4.853631 13.434256 3.840023 21 C 6.065243 2.199277 1.324105 12.360310 3.507251 22 C 2.314948 6.420907 7.942949 7.768041 4.753041 23 C 7.360781 5.196079 4.986787 14.384178 4.326846 24 C 2.448970 6.709126 8.678060 5.391744 5.484663 25 C 6.430835 1.323535 1.353612 11.832546 4.039361 26 C 3.734746 7.909716 9.799012 4.832230 6.781627 27 C 2.827976 6.495356 8.631473 4.832498 5.530231 28 C 4.870161 8.771613 10.742746 3.509812 7.876579 29 C 4.212084 7.515416 9.685236 3.509885 6.823796 30 C 5.063464 8.597887 10.693281 2.592093 7.897526 31 C 6.457866 9.732488 11.845251 1.163531 9.213748 32 H 3.327937 4.925424 5.933474 10.929982 2.141521 33 H 2.999030 2.717505 4.209075 9.417900 2.165549 34 H 4.022434 3.298834 3.917536 11.047837 2.202771 35 H 2.764328 5.292281 7.051374 9.268686 2.819046 36 H 4.039499 5.460164 6.747511 11.021515 2.763135 37 H 3.252201 6.374544 7.830125 10.137893 3.497058 38 H 3.752267 1.945368 4.033807 9.614909 1.929741 39 H 5.198974 3.496369 4.752030 11.357763 2.709138 40 H 7.576609 5.867036 5.273903 15.005171 4.724270 41 H 7.518786 5.168990 5.457151 13.820709 4.711580 42 H 6.402814 3.227060 2.154165 12.972652 3.908190 43 H 3.358825 7.255784 8.682412 7.738196 5.766145 44 H 7.142333 2.102566 2.149661 12.019703 4.873398 45 H 4.093840 8.330773 10.071671 5.636196 7.082032 46 H 2.452245 5.727591 7.916775 5.653465 4.738205 47 H 5.836949 9.732980 11.645761 3.491018 8.861993 48 H 4.845886 7.643988 9.863123 3.491092 7.148436 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403776 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829124 20 C 4.740599 4.792197 2.440261 4.674859 6.151835 21 C 4.803707 2.523871 3.402003 5.991535 5.400927 22 C 3.912917 4.503591 6.154382 4.781117 2.437235 23 C 5.074265 5.062727 2.795202 5.183456 6.522002 24 C 4.924504 5.527316 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006424 6.469717 6.135867 26 C 6.153942 6.679947 8.288189 6.583039 4.722112 27 C 5.200572 5.762596 6.971111 5.365767 4.115720 28 C 7.344182 7.806675 9.382510 7.655687 5.970252 29 C 6.562179 7.034722 8.236533 6.632461 5.501239 30 C 7.522263 7.964046 9.362691 7.679838 6.298477 31 C 8.895428 9.286748 10.656456 8.982922 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745378 1.088793 2.861093 4.219336 3.076709 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614355 4.907271 40 H 5.161829 5.049957 3.426965 5.636672 6.479468 41 H 5.623755 5.704730 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711431 6.238336 5.568109 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339641 6.866916 8.569958 6.883328 4.849159 46 H 4.546824 5.147761 6.111163 4.615954 3.708903 47 H 8.285535 8.718635 10.374659 8.627658 6.868261 48 H 7.027461 7.462288 8.476175 6.967884 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090588 6.840098 4.147090 4.710090 22 C 6.648419 7.243112 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602656 4.080861 7.279432 5.197964 4.728861 26 C 9.106532 9.076493 2.508205 10.473304 10.449351 27 C 8.053270 7.460671 2.478545 9.350375 8.835404 28 C 10.292853 10.057036 3.777478 11.649386 11.439943 29 C 9.369546 8.619357 3.758526 10.646390 9.979760 30 C 10.413988 9.856068 4.267156 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426613 32 H 2.755105 3.856808 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612502 5.446813 5.718653 34 H 2.909211 4.161339 4.713272 4.189208 5.156162 35 H 4.551095 3.809521 4.075132 5.572795 4.968534 36 H 3.362499 2.986332 5.339820 4.149281 3.837068 37 H 4.553005 4.616684 4.323595 5.522058 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347713 4.591189 7.109602 3.980427 5.090107 43 H 7.567211 8.278964 2.219677 8.921793 9.548361 44 H 5.483425 4.605833 7.994874 5.958154 5.140188 45 H 9.245732 9.484182 2.740927 10.617961 10.833674 46 H 7.274388 6.487865 2.665989 8.525301 7.850746 47 H 11.234238 11.094222 4.655314 12.600596 12.476503 48 H 9.696817 8.688761 4.628169 10.915092 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859901 2.536360 9.745296 0.000000 25 C 2.089800 7.649705 5.229693 8.000080 0.000000 26 C 8.956162 3.029972 11.059051 1.403609 9.169471 27 C 7.982701 3.768178 9.669793 1.403615 7.768164 28 C 10.003121 4.411597 12.148170 2.425137 10.004591 29 C 9.138513 4.951269 10.892314 2.425992 8.732573 30 C 10.088168 5.212569 12.075768 2.799652 9.808554 31 C 11.323475 6.617428 13.335113 4.228213 10.894366 32 H 4.797787 4.233791 4.856989 5.688928 5.924569 33 H 3.247338 3.775206 6.101400 4.630876 3.889929 34 H 2.645799 4.497220 5.139896 5.981285 4.132591 35 H 6.304745 4.871473 5.719494 4.864053 6.452097 36 H 5.961839 5.803191 4.323035 6.375249 6.415446 37 H 6.876154 4.697792 5.948928 5.370468 7.496865 38 H 3.671176 5.579696 5.076068 5.536366 3.129333 39 H 4.554645 7.206485 3.375042 7.309911 4.103667 40 H 4.637369 8.530625 2.164082 9.965338 5.932465 41 H 5.520201 9.390012 2.146713 9.746081 5.204374 42 H 1.080769 6.922283 4.803369 8.247420 3.149698 43 H 7.584223 1.081200 9.807877 2.945857 8.443372 44 H 3.135141 8.478650 5.778257 8.578734 1.081214 45 H 9.135271 2.738691 11.322553 2.164548 9.573074 46 H 7.324572 4.028947 8.748522 2.148134 7.000809 47 H 10.886048 5.076700 13.148450 3.409854 10.946981 48 H 9.440744 5.892827 11.027254 3.411061 8.805932 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076458 7.512714 8.386275 33 H 5.731538 4.910503 6.825360 6.149727 7.007716 34 H 7.024386 6.427547 8.244154 7.740394 8.562634 35 H 6.187670 4.660765 7.125537 5.841393 6.979679 36 H 7.661088 6.340301 8.715448 7.574325 8.680297 37 H 6.510411 5.573903 7.606950 6.818170 7.743862 38 H 6.874750 5.163507 7.721819 6.239481 7.448177 39 H 8.704009 6.881461 9.575353 7.946202 9.241389 40 H 11.149884 10.190486 12.375364 11.514545 12.545503 41 H 11.133038 9.363879 12.047859 10.426333 11.729277 42 H 9.279022 8.530624 10.407920 9.744389 10.622052 43 H 2.927629 4.311123 4.259505 5.312224 5.292655 44 H 9.750799 8.196459 10.477630 9.042371 10.155622 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322562 3.301126 0.000000 34 H 9.925565 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289299 4.727586 0.000000 36 H 9.955208 2.501238 4.743043 4.520135 1.775669 37 H 9.049739 2.483911 4.905944 4.855760 1.774303 38 H 8.613336 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310104 4.507687 4.621381 3.490810 40 H 13.895145 4.521076 6.126002 4.662601 6.452909 41 H 12.859395 5.808304 6.570002 6.159629 5.525931 42 H 11.905187 4.726799 3.641129 2.544267 6.711845 43 H 6.626687 5.172364 4.590710 5.262715 5.934190 44 H 11.147103 6.857672 4.779880 5.184206 7.047449 45 H 4.583095 6.842691 5.943368 7.047392 6.647479 46 H 4.597680 5.562936 4.412200 5.915236 3.817474 47 H 2.673675 8.957271 7.720349 9.090144 8.141643 48 H 2.673386 8.041529 6.636303 8.266514 6.066375 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961524 6.181010 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731747 2.501129 4.303173 42 H 6.195794 7.016029 4.496750 5.225014 4.233957 43 H 6.849210 5.674942 6.556675 8.261194 9.375902 44 H 7.091618 8.242642 3.648088 4.460365 6.723914 45 H 7.970087 6.712320 7.409548 9.223194 11.207070 46 H 5.513628 4.974540 4.242458 5.853891 9.416090 47 H 9.700356 8.515563 8.757394 10.637762 13.290271 48 H 7.821830 7.237774 6.324317 7.910283 11.839779 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432906 7.586894 0.000000 44 H 5.409546 4.166842 9.274839 0.000000 45 H 11.589673 9.337628 2.281347 10.236764 0.000000 46 H 8.334574 7.935131 4.777519 7.400590 4.298856 47 H 13.105027 11.246260 4.716267 11.429179 2.459481 48 H 10.351814 10.135721 6.332059 8.995395 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935473560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392876869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2212. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3065 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2212. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2533 2067. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001264 -0.000001728 -0.000001409 2 9 0.000000852 -0.000001201 0.000001058 3 9 -0.000000637 0.000000892 0.000002684 4 8 -0.000000566 0.000000768 0.000000551 5 7 0.000000369 -0.000000494 0.000002234 6 7 0.000000205 -0.000000150 -0.000001422 7 7 -0.000000228 0.000000188 0.000002683 8 7 0.000000204 -0.000000414 0.000004063 9 7 -0.000000791 0.000001225 -0.000003385 10 6 -0.000000011 0.000000032 0.000000615 11 6 0.000000155 -0.000000198 -0.000000621 12 6 0.000000473 -0.000000717 0.000001210 13 6 -0.000000159 0.000000263 0.000001136 14 6 -0.000000372 0.000000556 -0.000001265 15 6 0.000000381 -0.000000647 -0.000001073 16 6 0.000000185 -0.000000373 0.000001324 17 6 -0.000000851 0.000001113 0.000001440 18 6 0.000000592 -0.000000680 -0.000001790 19 6 0.000000070 -0.000000166 0.000001811 20 6 -0.000000992 0.000001328 0.000002030 21 6 0.000000632 -0.000000976 0.000003221 22 6 0.000001140 -0.000001566 -0.000001956 23 6 -0.000000522 0.000000689 0.000002171 24 6 0.000000243 -0.000000296 -0.000002192 25 6 -0.000000097 0.000000144 0.000003669 26 6 0.000000492 -0.000000764 -0.000002815 27 6 -0.000000380 0.000000538 -0.000001828 28 6 0.000000309 -0.000000412 -0.000002970 29 6 -0.000000762 0.000000956 -0.000002260 30 6 -0.000000304 0.000000500 -0.000002813 31 6 -0.000000520 0.000000909 -0.000003149 32 1 0.000000522 -0.000000732 -0.000000573 33 1 0.000000550 -0.000000803 0.000000878 34 1 0.000000942 -0.000001346 0.000001097 35 1 -0.000000737 0.000001068 -0.000001310 36 1 -0.000000585 0.000000839 -0.000000888 37 1 -0.000000220 0.000000357 -0.000002072 38 1 -0.000000587 0.000000825 0.000001288 39 1 -0.000001157 0.000001603 0.000001335 40 1 0.000000458 -0.000000673 0.000001986 41 1 -0.000001452 0.000001999 0.000002266 42 1 0.000001014 -0.000001504 0.000003094 43 1 0.000001517 -0.000002106 -0.000002222 44 1 -0.000000587 0.000000729 0.000004211 45 1 0.000001077 -0.000001418 -0.000003043 46 1 -0.000000619 0.000000930 -0.000001440 47 1 0.000000604 -0.000000730 -0.000003566 48 1 -0.000001115 0.000001639 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004211 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 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 18 19 43 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00130 0.00231 0.00345 0.00372 0.00633 Eigenvalues --- 0.00713 0.01013 0.01218 0.01443 0.01535 Eigenvalues --- 0.01815 0.01892 0.01923 0.02047 0.02060 Eigenvalues --- 0.02122 0.02129 0.02166 0.02168 0.02172 Eigenvalues --- 0.02183 0.02197 0.02206 0.02210 0.02223 Eigenvalues --- 0.02244 0.02250 0.02257 0.02267 0.02427 Eigenvalues --- 0.02478 0.02510 0.02783 0.03302 0.04050 Eigenvalues --- 0.04893 0.05057 0.05348 0.05617 0.05642 Eigenvalues --- 0.05680 0.05897 0.06208 0.06701 0.06795 Eigenvalues --- 0.07818 0.08467 0.08503 0.09163 0.12612 Eigenvalues --- 0.13956 0.15057 0.15561 0.15953 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16012 Eigenvalues --- 0.16064 0.16109 0.16219 0.16345 0.17157 Eigenvalues --- 0.17598 0.19597 0.20559 0.21674 0.22067 Eigenvalues --- 0.22520 0.22743 0.23095 0.23914 0.24135 Eigenvalues --- 0.24354 0.24628 0.24956 0.25002 0.25097 Eigenvalues --- 0.25253 0.25656 0.25868 0.26475 0.27397 Eigenvalues --- 0.28024 0.28692 0.30372 0.31710 0.32072 Eigenvalues --- 0.32890 0.33640 0.34208 0.34452 0.34454 Eigenvalues --- 0.34562 0.34645 0.34886 0.35134 0.35342 Eigenvalues --- 0.35360 0.35402 0.35464 0.35540 0.35547 Eigenvalues --- 0.35625 0.35903 0.35953 0.36143 0.36224 Eigenvalues --- 0.36976 0.40968 0.41690 0.42230 0.42412 Eigenvalues --- 0.43061 0.44506 0.44883 0.45423 0.46124 Eigenvalues --- 0.46537 0.46697 0.47273 0.47444 0.47716 Eigenvalues --- 0.49087 0.49155 0.49634 0.49677 0.52132 Eigenvalues --- 0.52797 0.53738 0.54978 0.56376 0.61237 Eigenvalues --- 0.63429 0.67092 1.26070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.86738180D-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= 1.29589899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 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0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 -0.00000 0.00000 0.00000 0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.830588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633137 2.627133 2 9 0 -3.562612 -1.017877 1.751505 3 9 0 -6.953659 -0.906170 -1.480691 4 8 0 -0.769905 0.275550 -1.203636 5 7 0 -2.138736 1.986177 0.763991 6 7 0 1.556312 -1.068449 0.257634 7 7 0 -1.855249 2.696681 -0.349370 8 7 0 -3.726372 3.486131 0.631539 9 7 0 8.613564 0.928118 -1.745823 10 6 0 -1.497812 -0.216168 -0.101794 11 6 0 -0.873095 -1.582568 0.305066 12 6 0 -1.381766 0.793724 1.068037 13 6 0 -2.971744 -0.418641 -0.466323 14 6 0 -0.802282 -2.536251 -0.888875 15 6 0 0.489296 -1.406011 0.914277 16 6 0 -3.934332 -0.803300 0.467792 17 6 0 -3.417793 -0.208300 -1.772192 18 6 0 2.655888 -0.964243 1.077971 19 6 0 -5.274496 -0.973786 0.158922 20 6 0 -4.752361 -0.368208 -2.134175 21 6 0 -3.260861 2.458879 1.325302 22 6 0 2.411823 -1.233742 2.402339 23 6 0 -5.660375 -0.748559 -1.155940 24 6 0 3.943019 -0.572130 0.491625 25 6 0 -2.836138 3.584626 -0.383373 26 6 0 5.139549 -0.645119 1.221767 27 6 0 3.982845 -0.109157 -0.832839 28 6 0 6.342443 -0.258812 0.652507 29 6 0 5.180359 0.278310 -1.413941 30 6 0 6.367808 0.206445 -0.671246 31 6 0 7.605529 0.604017 -1.263507 32 1 0 -1.531107 -2.008906 1.069143 33 1 0 -0.331245 1.063724 1.198436 34 1 0 -1.765283 0.383511 2.000834 35 1 0 -0.133752 -2.135249 -1.652114 36 1 0 -1.794011 -2.674816 -1.327446 37 1 0 -0.424519 -3.511294 -0.570401 38 1 0 -0.985362 1.225217 -1.278105 39 1 0 -2.686369 0.082953 -2.517843 40 1 0 -5.988726 -1.269211 0.918755 41 1 0 -5.088826 -0.202973 -3.151947 42 1 0 -3.686936 2.036003 2.224022 43 1 0 3.095114 -1.209395 3.239903 44 1 0 -2.900648 4.328057 -1.165788 45 1 0 5.137207 -1.017652 2.241108 46 1 0 3.057373 -0.055800 -1.396101 47 1 0 7.264096 -0.319606 1.222228 48 1 0 5.203998 0.638227 -2.437591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454813 0.000000 3 F 8.770986 4.686018 0.000000 4 O 4.545749 4.266734 6.301749 0.000000 5 N 4.998354 3.467989 6.048781 2.944741 0.000000 6 N 2.562173 5.332692 8.687216 3.058256 4.820842 7 N 5.869886 4.596379 6.344620 2.787403 1.350834 8 N 7.094542 4.644053 5.845443 4.734595 2.188148 9 N 9.345255 12.817077 15.677160 9.421747 11.091916 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593757 2.916353 6.358588 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952734 4.110534 6.391154 2.829549 4.997042 15 C 1.749197 4.155666 7.834749 2.983084 4.293725 16 C 5.234936 1.353564 3.594927 3.737806 3.330628 17 C 6.233200 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255099 9.944522 4.298706 5.638438 19 C 6.554621 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140083 4.557799 21 C 5.883940 3.515755 5.730088 4.167411 1.340777 22 C 1.712540 6.013656 10.143839 5.040279 5.810306 23 C 7.505850 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623679 11.078773 5.079776 6.603549 25 C 7.016622 5.125281 6.190746 3.986494 2.087547 26 C 4.702805 8.726235 12.394237 6.453825 7.752851 27 C 4.966829 8.027362 10.984629 4.782690 6.664386 28 C 6.077176 9.994704 13.481689 7.369960 8.773985 29 C 6.285541 9.388274 12.191876 5.953980 7.824919 30 C 6.759532 10.294753 13.392334 7.157874 8.808442 31 C 8.184086 11.681105 14.638913 8.382086 10.048473 32 H 2.797449 2.361095 6.092762 3.311146 4.052533 33 H 3.241739 3.883385 7.410436 2.565851 2.075255 34 H 3.293176 2.292694 6.379932 3.357240 2.058589 35 H 4.400680 4.958853 6.931894 2.533332 5.181088 36 H 4.822415 3.918333 5.456516 3.125505 5.120332 37 H 3.893446 4.632063 7.088369 3.854928 5.911120 38 H 5.145237 4.566423 6.340695 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833092 40 H 6.972797 2.577337 2.611558 5.841825 5.044198 41 H 8.346997 5.199734 2.600997 4.762141 5.369356 42 H 5.780648 3.092720 5.749153 4.832919 2.128638 43 H 2.449416 6.824758 11.106475 6.073588 6.613245 44 H 7.958343 6.125994 6.627457 4.578680 3.128731 45 H 4.435366 8.713585 12.651216 6.959354 8.009008 46 H 4.893291 7.393052 10.047439 3.846413 5.986252 47 H 6.780830 10.862105 14.484281 8.413335 9.692258 48 H 7.109438 9.856199 12.292658 6.110785 8.122982 6 7 8 9 10 6 N 0.000000 7 N 5.116973 0.000000 8 N 6.985038 2.255330 0.000000 9 N 7.602955 10.708592 12.824559 0.000000 10 C 3.191121 2.945121 4.383066 10.307869 0.000000 11 C 2.483664 4.439018 5.825760 10.025287 1.556553 12 C 3.571659 2.419601 3.596771 10.384724 1.549791 13 C 4.631377 3.311415 4.125774 11.733296 1.531780 14 C 3.005310 5.365014 6.865205 10.069477 2.546771 15 C 1.297557 4.891398 6.464120 8.861604 2.529175 16 C 5.501059 4.152133 4.297590 12.858756 2.570172 17 C 5.440751 3.592336 4.418367 12.084937 2.544919 18 C 1.375819 5.982476 7.793482 6.859209 4.382315 19 C 6.832178 5.042017 4.744567 14.146502 3.860738 20 C 6.783100 4.579556 4.853634 13.434257 3.840023 21 C 6.065239 2.199277 1.324105 12.360300 3.507252 22 C 2.314948 6.420906 7.942945 7.768043 4.753040 23 C 7.360782 5.196077 4.986787 14.384177 4.326846 24 C 2.448970 6.709121 8.678053 5.391745 5.484661 25 C 6.430833 1.323535 1.353612 11.832539 4.039360 26 C 3.734748 7.909696 9.798987 4.832230 6.781621 27 C 2.827973 6.495368 8.631484 4.832498 5.530234 28 C 4.870163 8.771594 10.742722 3.509812 7.876573 29 C 4.212082 7.515425 9.685245 3.509885 6.823798 30 C 5.063464 8.597881 10.693272 2.592093 7.897523 31 C 6.457866 9.732482 11.845242 1.163531 9.213745 32 H 3.327937 4.925423 5.933474 10.929982 2.141521 33 H 2.999025 2.717506 4.209075 9.417891 2.165549 34 H 4.022429 3.298834 3.917536 11.047828 2.202771 35 H 2.764329 5.292280 7.051375 9.268686 2.819046 36 H 4.039500 5.460161 6.747512 11.021515 2.763134 37 H 3.252203 6.374543 7.830125 10.137897 3.497058 38 H 3.752267 1.945368 4.033808 9.614906 1.929741 39 H 5.198975 3.496370 4.752034 11.357764 2.709138 40 H 7.576608 5.867032 5.273900 15.005169 4.724270 41 H 7.518787 5.168989 5.457154 13.820711 4.711580 42 H 6.402809 3.227060 2.154165 12.972640 3.908191 43 H 3.358825 7.255784 8.682407 7.738199 5.766144 44 H 7.142331 2.102566 2.149662 12.019696 4.873397 45 H 4.093844 8.330744 10.071634 5.636196 7.082023 46 H 2.452240 5.727622 7.916804 5.653465 4.738213 47 H 5.836952 9.732953 11.645726 3.491018 8.861985 48 H 4.845883 7.644009 9.863145 3.491092 7.148440 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163055 3.070240 1.395389 3.827976 4.486769 17 C 3.560772 3.635430 1.395885 3.611163 4.890498 18 C 3.665164 4.403771 5.861123 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851791 5.829123 20 C 4.740599 4.792198 2.440261 4.674859 6.151834 21 C 4.803708 2.523871 3.402004 5.991537 5.400925 22 C 3.912917 4.503588 6.154381 4.781117 2.437235 23 C 5.074265 5.062727 2.795203 5.183459 6.522001 24 C 4.924504 5.527309 6.982490 5.318029 3.578016 25 C 5.570223 3.465677 4.006422 6.469717 6.135867 26 C 6.153945 6.679929 8.288185 6.583049 4.722114 27 C 5.200569 5.762602 6.971113 5.365758 4.115718 28 C 7.344184 7.806658 9.382505 7.655696 5.970253 29 C 6.562176 7.034725 8.236535 6.632453 5.501237 30 C 7.522262 7.964039 9.362690 7.679839 6.298477 31 C 8.895428 9.286741 10.656455 8.982923 7.708679 32 H 1.094787 2.806607 2.638566 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088793 2.861094 4.219336 3.076706 35 H 2.163940 4.187558 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785981 3.728876 39 H 3.745762 3.881458 2.131143 3.614353 4.907271 40 H 5.161830 5.049957 3.426965 5.636676 6.479468 41 H 5.623754 5.704731 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711433 6.238338 5.568106 43 H 4.949667 5.363949 7.153193 5.830698 3.498211 44 H 6.419491 4.448424 4.798484 7.183212 6.978390 45 H 6.339646 6.866891 8.569952 6.883346 4.849163 46 H 4.546819 5.147778 6.111169 4.615934 3.708900 47 H 8.285538 8.718613 10.374653 8.627672 6.868263 48 H 7.027457 7.462298 8.476179 6.967871 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751627 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090592 6.840092 4.147090 4.710093 22 C 6.648416 7.243111 1.373371 8.011242 8.523769 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880779 7.709655 1.467740 9.232259 9.085486 25 C 4.602653 4.080861 7.279428 5.197961 4.728861 26 C 9.106526 9.076491 2.508205 10.473299 10.449350 27 C 8.053271 7.460674 2.478545 9.350377 8.835407 28 C 10.292847 10.057034 3.777479 11.649382 11.439941 29 C 9.369547 8.619359 3.758526 10.646391 9.979763 30 C 10.413986 9.856069 4.267157 11.731385 11.230697 31 C 11.753567 11.064910 5.695692 13.054034 12.426614 32 H 2.755104 3.856805 4.315359 3.989102 4.830074 33 H 4.123331 4.468719 3.612496 5.446812 5.718653 34 H 2.909212 4.161340 4.713265 4.189209 5.156163 35 H 4.551098 3.809524 4.075133 5.572800 4.968537 36 H 3.362503 2.986330 5.339821 4.149286 3.837068 37 H 4.553007 4.616683 4.323599 5.522060 5.572665 38 H 3.982394 2.866323 4.858346 5.029645 4.178773 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347715 4.591194 7.109594 3.980429 5.090113 43 H 7.567207 8.278964 2.219678 8.921790 9.548360 44 H 5.483422 4.605833 7.994872 5.958150 5.140187 45 H 9.245724 9.484179 2.740928 10.617956 10.833672 46 H 7.274393 6.487871 2.665988 8.525306 7.850751 47 H 11.234231 11.094219 4.655314 12.600590 12.476500 48 H 9.696821 8.688765 4.628169 10.915095 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853817 0.000000 23 C 4.711888 8.834995 0.000000 24 C 7.859893 2.536360 9.745295 0.000000 25 C 2.089800 7.649703 5.229691 8.000075 0.000000 26 C 8.956138 3.029970 11.059049 1.403609 9.169449 27 C 7.982710 3.768180 9.669795 1.403615 7.768177 28 C 10.003097 4.411596 12.148168 2.425137 10.004570 29 C 9.138519 4.951271 10.892316 2.425992 8.732584 30 C 10.088158 5.212570 12.075768 2.799652 9.808547 31 C 11.323466 6.617430 13.335113 4.228213 10.894359 32 H 4.797788 4.233791 4.856987 5.688929 5.924568 33 H 3.247337 3.775203 6.101400 4.630868 3.889929 34 H 2.645799 4.497213 5.139897 5.981277 4.132591 35 H 6.304746 4.871474 5.719498 4.864054 6.452097 36 H 5.961841 5.803191 4.323038 6.375251 6.415444 37 H 6.876155 4.697794 5.948929 5.370473 7.496864 38 H 3.671177 5.579697 5.076067 5.536365 3.129333 39 H 4.554649 7.206486 3.375042 7.309912 4.103670 40 H 4.637368 8.530621 2.164082 9.965336 5.932460 41 H 5.520206 9.390012 2.146713 9.746082 5.204374 42 H 1.080769 6.922275 4.803373 8.247410 3.149698 43 H 7.584217 1.081200 9.807874 2.945859 8.443371 44 H 3.135141 8.478649 5.778254 8.578730 1.081214 45 H 9.135235 2.738687 11.322550 2.164548 9.573040 46 H 7.324597 4.028950 8.748527 2.148133 7.000842 47 H 10.886015 5.076698 13.148447 3.409854 10.946950 48 H 9.440761 5.892829 11.027257 3.411061 8.805956 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134350 8.076460 7.512712 8.386275 33 H 5.731516 4.910510 6.825340 6.149730 7.007707 34 H 7.024367 6.427550 8.244137 7.740394 8.562625 35 H 6.187680 4.660755 7.125546 5.841384 6.979679 36 H 7.661097 6.340293 8.715456 7.574317 8.680297 37 H 6.510429 5.573892 7.606965 6.818161 7.743866 38 H 6.874740 5.163516 7.721809 6.239488 7.448174 39 H 8.704008 6.881465 9.575352 7.946205 9.241390 40 H 11.149879 10.190488 12.375360 11.514545 12.545501 41 H 11.133037 9.363882 12.047859 10.426335 11.729279 42 H 9.278996 8.530631 10.407896 9.744393 10.622041 43 H 2.927627 4.311127 4.259504 5.312229 5.292657 44 H 9.750777 8.196474 10.477609 9.042384 10.155616 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322553 3.301128 0.000000 34 H 9.925556 2.578090 1.778482 0.000000 35 H 8.218945 3.061666 4.289297 4.727586 0.000000 36 H 9.955209 2.501238 4.743042 4.520137 1.775669 37 H 9.049743 2.483911 4.905944 4.855760 1.774303 38 H 8.613333 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310101 4.507687 4.621382 3.490810 40 H 13.895143 4.521076 6.126002 4.662602 6.452914 41 H 12.859397 5.808301 6.570002 6.159631 5.525934 42 H 11.905176 4.726800 3.641128 2.544267 6.711847 43 H 6.626689 5.172363 4.590708 5.262709 5.934190 44 H 11.147097 6.857671 4.779880 5.184206 7.047449 45 H 4.583094 6.842697 5.943338 7.047365 6.647496 46 H 4.597680 5.562931 4.412221 5.915249 3.817450 47 H 2.673675 8.957275 7.720323 9.090121 8.141656 48 H 2.673386 8.041526 6.636314 8.266521 6.066359 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821818 0.000000 39 H 3.133471 4.671949 2.394815 0.000000 40 H 4.961530 6.181013 6.006830 4.954202 0.000000 41 H 4.504956 6.274164 4.731747 2.501129 4.303173 42 H 6.195798 7.016030 4.496751 5.225019 4.233958 43 H 6.849210 5.674943 6.556677 8.261195 9.375898 44 H 7.091615 8.242641 3.648088 4.460366 6.723909 45 H 7.970103 6.712349 7.409533 9.223192 11.207064 46 H 5.513609 4.974514 4.242479 5.853898 9.416094 47 H 9.700369 8.515585 8.757380 10.637760 13.290265 48 H 7.821816 7.237757 6.324329 7.910288 11.839782 41 42 43 44 45 41 H 0.000000 42 H 5.989937 0.000000 43 H 10.432905 7.586886 0.000000 44 H 5.409545 4.166842 9.274839 0.000000 45 H 11.589672 9.337591 2.281337 10.236731 0.000000 46 H 8.334579 7.935152 4.777525 7.400625 4.298856 47 H 13.105026 11.246226 4.716265 11.429147 2.459480 48 H 10.351819 10.135735 6.332064 8.995421 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937588895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394992255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3021 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3347 2942. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001217 -0.000001720 -0.000001426 2 9 0.000000789 -0.000001198 0.000000951 3 9 -0.000000802 0.000000868 0.000002630 4 8 -0.000000488 0.000000755 0.000000515 5 7 0.000000212 -0.000000580 0.000002516 6 7 0.000000009 -0.000000197 -0.000001351 7 7 -0.000000090 0.000000224 0.000002589 8 7 0.000000400 -0.000000524 0.000004004 9 7 -0.000000911 0.000001179 -0.000003338 10 6 -0.000000129 -0.000000005 0.000000644 11 6 0.000000228 -0.000000254 -0.000000624 12 6 0.000000610 -0.000000782 0.000001148 13 6 -0.000000266 0.000000271 0.000001076 14 6 -0.000000398 0.000000559 -0.000001219 15 6 0.000000565 -0.000000550 -0.000001150 16 6 0.000000339 -0.000000347 0.000001397 17 6 -0.000000737 0.000001118 0.000001556 18 6 0.000000418 -0.000000721 -0.000001918 19 6 0.000000052 -0.000000182 0.000001847 20 6 -0.000001010 0.000001338 0.000001951 21 6 0.000000626 -0.000000873 0.000003055 22 6 0.000001122 -0.000001572 -0.000001788 23 6 -0.000000382 0.000000694 0.000002237 24 6 0.000000247 -0.000000292 -0.000002198 25 6 -0.000000401 0.000000309 0.000003765 26 6 0.000000747 -0.000000744 -0.000002769 27 6 -0.000000368 0.000000620 -0.000001981 28 6 0.000000297 -0.000000329 -0.000003271 29 6 -0.000000493 0.000000965 -0.000002117 30 6 -0.000000344 0.000000462 -0.000002774 31 6 -0.000000580 0.000000902 -0.000003110 32 1 0.000000541 -0.000000722 -0.000000560 33 1 0.000000568 -0.000000788 0.000000889 34 1 0.000000914 -0.000001339 0.000001086 35 1 -0.000000740 0.000001071 -0.000001306 36 1 -0.000000574 0.000000827 -0.000000899 37 1 -0.000000221 0.000000349 -0.000002095 38 1 -0.000000619 0.000000823 0.000001302 39 1 -0.000001173 0.000001616 0.000001338 40 1 0.000000459 -0.000000683 0.000002002 41 1 -0.000001458 0.000002002 0.000002261 42 1 0.000001029 -0.000001498 0.000003051 43 1 0.000001577 -0.000002099 -0.000002183 44 1 -0.000000570 0.000000707 0.000004229 45 1 0.000001049 -0.000001475 -0.000002999 46 1 -0.000000663 0.000000946 -0.000001442 47 1 0.000000558 -0.000000766 -0.000003560 48 1 -0.000001156 0.000001639 -0.000001960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000037 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 18 19 44 DE= 1.14D-11 DEPred=-2.83D-12 R=-4.02D+00 Trust test=-4.02D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00154 0.00250 0.00319 0.00372 0.00642 Eigenvalues --- 0.00714 0.01020 0.01215 0.01450 0.01532 Eigenvalues --- 0.01812 0.01885 0.01923 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02168 0.02172 Eigenvalues --- 0.02183 0.02197 0.02206 0.02210 0.02223 Eigenvalues --- 0.02244 0.02250 0.02257 0.02266 0.02437 Eigenvalues --- 0.02477 0.02511 0.02780 0.03305 0.04049 Eigenvalues --- 0.04875 0.05075 0.05347 0.05617 0.05643 Eigenvalues --- 0.05680 0.05904 0.06201 0.06700 0.06811 Eigenvalues --- 0.07829 0.08446 0.08505 0.09162 0.12593 Eigenvalues --- 0.14001 0.15023 0.15490 0.15961 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16065 0.16104 0.16222 0.16340 0.17166 Eigenvalues --- 0.17562 0.19545 0.20561 0.21651 0.22070 Eigenvalues --- 0.22519 0.22742 0.23104 0.23910 0.24135 Eigenvalues --- 0.24298 0.24651 0.24952 0.25000 0.25096 Eigenvalues --- 0.25265 0.25651 0.25862 0.26488 0.27350 Eigenvalues --- 0.28001 0.28697 0.30360 0.31693 0.32043 Eigenvalues --- 0.32896 0.33609 0.34204 0.34452 0.34455 Eigenvalues --- 0.34550 0.34647 0.34886 0.35193 0.35341 Eigenvalues --- 0.35361 0.35399 0.35462 0.35537 0.35546 Eigenvalues --- 0.35627 0.35903 0.35955 0.36151 0.36219 Eigenvalues --- 0.36932 0.40892 0.41662 0.42263 0.42450 Eigenvalues --- 0.43069 0.44507 0.44895 0.45395 0.46081 Eigenvalues --- 0.46545 0.46653 0.47307 0.47457 0.47721 Eigenvalues --- 0.48970 0.49105 0.49649 0.49665 0.52131 Eigenvalues --- 0.52912 0.53748 0.55040 0.56396 0.61177 Eigenvalues --- 0.63383 0.67068 1.26120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.78315923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53820085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 -0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 -0.00000 -0.00000 3.00613 D9 0.01314 -0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.910662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633122 2.627141 2 9 0 -3.562614 -1.017871 1.751508 3 9 0 -6.953656 -0.906186 -1.480693 4 8 0 -0.769905 0.275548 -1.203634 5 7 0 -2.138740 1.986182 0.763982 6 7 0 1.556313 -1.068445 0.257639 7 7 0 -1.855251 2.696683 -0.349380 8 7 0 -3.726380 3.486131 0.631517 9 7 0 8.613566 0.928114 -1.745825 10 6 0 -1.497813 -0.216166 -0.101791 11 6 0 -0.873094 -1.582564 0.305076 12 6 0 -1.381770 0.793732 1.068035 13 6 0 -2.971743 -0.418643 -0.466321 14 6 0 -0.802281 -2.536252 -0.888860 15 6 0 0.489297 -1.406002 0.914286 16 6 0 -3.934332 -0.803301 0.467794 17 6 0 -3.417791 -0.208309 -1.772191 18 6 0 2.655889 -0.964238 1.077974 19 6 0 -5.274495 -0.973790 0.158923 20 6 0 -4.752359 -0.368222 -2.134176 21 6 0 -3.260870 2.458883 1.325285 22 6 0 2.411826 -1.233732 2.402344 23 6 0 -5.660373 -0.748570 -1.155940 24 6 0 3.943021 -0.572128 0.491626 25 6 0 -2.836141 3.584625 -0.383391 26 6 0 5.139559 -0.645175 1.221747 27 6 0 3.982838 -0.109101 -0.832819 28 6 0 6.342454 -0.258869 0.652487 29 6 0 5.180352 0.278365 -1.413921 30 6 0 6.367810 0.206444 -0.671247 31 6 0 7.605530 0.604014 -1.263509 32 1 0 -1.531106 -2.008898 1.069155 33 1 0 -0.331249 1.063734 1.198435 34 1 0 -1.765288 0.383523 2.000834 35 1 0 -0.133753 -2.135253 -1.652101 36 1 0 -1.794010 -2.674821 -1.327429 37 1 0 -0.424517 -3.511294 -0.570382 38 1 0 -0.985363 1.225214 -1.278108 39 1 0 -2.686366 0.082943 -2.517843 40 1 0 -5.988725 -1.269215 0.918756 41 1 0 -5.088823 -0.202991 -3.151949 42 1 0 -3.686949 2.036009 2.224005 43 1 0 3.095119 -1.209379 3.239906 44 1 0 -2.900650 4.328053 -1.165810 45 1 0 5.137223 -1.017756 2.241072 46 1 0 3.057358 -0.055702 -1.396067 47 1 0 7.264114 -0.319709 1.222191 48 1 0 5.203983 0.638325 -2.437557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545748 4.266734 6.301749 0.000000 5 N 4.998358 3.467991 6.048783 2.944740 0.000000 6 N 2.562173 5.332693 8.687214 3.058254 4.820845 7 N 5.869888 4.596382 6.344625 2.787404 1.350834 8 N 7.094547 4.644053 5.845441 4.734593 2.188148 9 N 9.345253 12.817080 15.677160 9.421748 11.091922 10 C 3.815818 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373358 2.395711 3.814237 12 C 3.593761 2.916354 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826787 14 C 3.952733 4.110530 6.391150 2.829549 4.997042 15 C 1.749197 4.155667 7.834748 2.983082 4.293727 16 C 5.234939 1.353564 3.594927 3.737805 3.330630 17 C 6.233201 3.618400 3.615846 2.751123 3.589420 18 C 2.536747 6.255102 9.944522 4.298705 5.638444 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557800 21 C 5.883946 3.515755 5.730085 4.167409 1.340777 22 C 1.712540 6.013661 10.143841 5.040279 5.810313 23 C 7.505852 3.595327 1.342716 4.996777 4.854572 24 C 3.975753 7.623683 11.078772 5.079776 6.603556 25 C 7.016625 5.125283 6.190749 3.986493 2.087547 26 C 4.702805 8.726246 12.394239 6.453834 7.752886 27 C 4.966827 8.027356 10.984625 4.782679 6.664361 28 C 6.077177 9.994713 13.481692 7.369968 8.774015 29 C 6.285539 9.388270 12.191873 5.953972 7.824897 30 C 6.759531 10.294756 13.392334 7.157875 8.808447 31 C 8.184085 11.681107 14.638913 8.382087 10.048478 32 H 2.797449 2.361094 6.092762 3.311147 4.052533 33 H 3.241741 3.883386 7.410437 2.565851 2.075255 34 H 3.293181 2.292695 6.379933 3.357240 2.058589 35 H 4.400679 4.958850 6.931888 2.533333 5.181088 36 H 4.822414 3.918329 5.456510 3.125507 5.120332 37 H 3.893445 4.632060 7.088365 3.854928 5.911120 38 H 5.145237 4.566423 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833091 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762141 5.369355 42 H 5.780655 3.092717 5.749145 4.832916 2.128638 43 H 2.449417 6.824764 11.106478 6.073588 6.613252 44 H 7.958345 6.125997 6.627463 4.578679 3.128731 45 H 4.435367 8.713601 12.651219 6.959367 8.009063 46 H 4.893288 7.393039 10.047432 3.846388 5.986196 47 H 6.780830 10.862119 14.484285 8.413347 9.692304 48 H 7.109435 9.856190 12.292652 6.110770 8.122941 6 7 8 9 10 6 N 0.000000 7 N 5.116974 0.000000 8 N 6.985040 2.255330 0.000000 9 N 7.602955 10.708595 12.824565 0.000000 10 C 3.191121 2.945123 4.383064 10.307871 0.000000 11 C 2.483664 4.439019 5.825759 10.025288 1.556553 12 C 3.571663 2.419601 3.596771 10.384729 1.549791 13 C 4.631377 3.311418 4.125771 11.733297 1.531780 14 C 3.005309 5.365015 6.865202 10.069478 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501059 4.152136 4.297589 12.858758 2.570172 17 C 5.440749 3.592339 4.418362 12.084937 2.544919 18 C 1.375819 5.982480 7.793489 6.859209 4.382317 19 C 6.832177 5.042021 4.744566 14.146503 3.860738 20 C 6.783099 4.579560 4.853629 13.434256 3.840023 21 C 6.065242 2.199277 1.324105 12.360307 3.507250 22 C 2.314948 6.420910 7.942954 7.768040 4.753042 23 C 7.360780 5.196081 4.986785 14.384178 4.326846 24 C 2.448970 6.709125 8.678061 5.391744 5.484663 25 C 6.430834 1.323535 1.353612 11.832543 4.039360 26 C 3.734745 7.909729 9.799028 4.832229 6.781631 27 C 2.827978 6.495337 8.631455 4.832498 5.530226 28 C 4.870161 8.771624 10.742760 3.509811 7.876582 29 C 4.212086 7.515398 9.685219 3.509885 6.823792 30 C 5.063464 8.597884 10.693279 2.592093 7.897525 31 C 6.457866 9.732485 11.845248 1.163531 9.213747 32 H 3.327937 4.925424 5.933473 10.929982 2.141521 33 H 2.999029 2.717505 4.209076 9.417896 2.165549 34 H 4.022433 3.298834 3.917536 11.047833 2.202771 35 H 2.764328 5.292281 7.051372 9.268688 2.819046 36 H 4.039499 5.460163 6.747507 11.021517 2.763134 37 H 3.252202 6.374544 7.830122 10.137897 3.497058 38 H 3.752266 1.945369 4.033806 9.614908 1.929741 39 H 5.198973 3.496372 4.752029 11.357764 2.709138 40 H 7.576608 5.867037 5.273900 15.005171 4.724270 41 H 7.518785 5.168992 5.457149 13.820710 4.711580 42 H 6.402813 3.227060 2.154165 12.972649 3.908188 43 H 3.358825 7.255788 8.682417 7.738194 5.766146 44 H 7.142332 2.102566 2.149662 12.019699 4.873398 45 H 4.093837 8.330798 10.071700 5.636196 7.082038 46 H 2.452249 5.727556 7.916741 5.653465 4.738194 47 H 5.836948 9.732999 11.645784 3.491017 8.861998 48 H 4.845889 7.643959 9.863093 3.491092 7.148429 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891947 3.854835 2.489371 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486769 17 C 3.560772 3.635430 1.395885 3.611162 4.890497 18 C 3.665163 4.403777 5.861124 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851787 5.829123 20 C 4.740598 4.792198 2.440261 4.674857 6.151834 21 C 4.803706 2.523871 3.402000 5.991534 5.400927 22 C 3.912917 4.503594 6.154383 4.781116 2.437235 23 C 5.074264 5.062727 2.795203 5.183455 6.522001 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006423 6.469716 6.135867 26 C 6.153941 6.679956 8.288192 6.583031 4.722111 27 C 5.200574 5.762583 6.971107 5.365777 4.115721 28 C 7.344181 7.806682 9.382512 7.655681 5.970251 29 C 6.562180 7.034710 8.236530 6.632470 5.501240 30 C 7.522263 7.964044 9.362691 7.679840 6.298477 31 C 8.895428 9.286746 10.656456 8.982924 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088793 2.861094 4.219336 3.076709 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704677 4.007952 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745763 3.881457 2.131143 3.614353 4.907270 40 H 5.161829 5.049958 3.426965 5.636671 6.479468 41 H 5.623754 5.704731 3.426533 5.379602 7.006919 42 H 4.969319 2.862406 3.711427 6.238334 5.568108 43 H 4.949668 5.363955 7.153195 5.830697 3.498211 44 H 6.419492 4.448425 4.798485 7.183212 6.978389 45 H 6.339638 6.866934 8.569962 6.883314 4.849157 46 H 4.546828 5.147737 6.111155 4.615973 3.708905 47 H 8.285533 8.718648 10.374663 8.627649 6.868259 48 H 7.027464 7.462270 8.476170 6.967899 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439576 4.090586 6.840100 4.147088 4.710088 22 C 6.648420 7.243112 1.373371 8.011245 8.523771 23 C 2.370385 2.387640 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602655 4.080861 7.279433 5.197964 4.728862 26 C 9.106534 9.076495 2.508204 10.473305 10.449353 27 C 8.053266 7.460668 2.478545 9.350372 8.835402 28 C 10.292855 10.057038 3.777478 11.649388 11.439944 29 C 9.369542 8.619354 3.758526 10.646387 9.979759 30 C 10.413987 9.856068 4.267156 11.731386 11.230697 31 C 11.753568 11.064910 5.695691 13.054035 12.426613 32 H 2.755104 3.856806 4.315359 3.989102 4.830075 33 H 4.123331 4.468719 3.612503 5.446813 5.718653 34 H 2.909212 4.161340 4.713272 4.189209 5.156163 35 H 4.551095 3.809521 4.075131 5.572795 4.968533 36 H 3.362499 2.986329 5.339819 4.149280 3.837065 37 H 4.553004 4.616682 4.323595 5.522056 5.572663 38 H 3.982394 2.866324 4.858347 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347708 4.591186 7.109603 3.980422 5.090104 43 H 7.567212 8.278965 2.219677 8.921794 9.548362 44 H 5.483425 4.605834 7.994876 5.958154 5.140190 45 H 9.245736 9.484185 2.740927 10.617964 10.833675 46 H 7.274381 6.487859 2.665988 8.525296 7.850742 47 H 11.234241 11.094225 4.655314 12.600599 12.476505 48 H 9.696812 8.688757 4.628169 10.915088 10.011689 21 22 23 24 25 21 C 0.000000 22 C 6.853827 0.000000 23 C 4.711884 8.834997 0.000000 24 C 7.859902 2.536359 9.745295 0.000000 25 C 2.089800 7.649709 5.229694 8.000081 0.000000 26 C 8.956177 3.029973 11.059052 1.403609 9.169486 27 C 7.982685 3.768176 9.669790 1.403615 7.768145 28 C 10.003133 4.411597 12.148172 2.425137 10.004604 29 C 9.138498 4.951268 10.892312 2.425992 8.732555 30 C 10.088166 5.212568 12.075768 2.799652 9.808552 31 C 11.323473 6.617427 13.335113 4.228213 10.894363 32 H 4.797787 4.233791 4.856988 5.688929 5.924569 33 H 3.247339 3.775210 6.101401 4.630875 3.889929 34 H 2.645799 4.497222 5.139898 5.981284 4.132592 35 H 6.304743 4.871472 5.719493 4.864053 6.452096 36 H 5.961836 5.803190 4.323033 6.375249 6.415443 37 H 6.876152 4.697790 5.948926 5.370469 7.496864 38 H 3.671175 5.579698 5.076068 5.536367 3.129332 39 H 4.554643 7.206486 3.375042 7.309911 4.103668 40 H 4.637367 8.530625 2.164082 9.965337 5.932464 41 H 5.520200 9.390012 2.146713 9.746081 5.204375 42 H 1.080769 6.922287 4.803365 8.247421 3.149698 43 H 7.584228 1.081200 9.807877 2.945857 8.443377 44 H 3.135141 8.478654 5.778258 8.578735 1.081214 45 H 9.135297 2.738694 11.322555 2.164547 9.573101 46 H 7.324541 4.028944 8.748518 2.148134 7.000774 47 H 10.886068 5.076701 13.148452 3.409854 10.947003 48 H 9.440718 5.892824 11.027251 3.411061 8.805901 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810345 6.134355 8.076457 7.512716 8.386275 33 H 5.731550 4.910487 6.825369 6.149712 7.007714 34 H 7.024394 6.427535 8.244160 7.740382 8.562631 35 H 6.187662 4.660776 7.125531 5.841403 6.979680 36 H 7.661081 6.340310 8.715443 7.574333 8.680298 37 H 6.510400 5.573918 7.606942 6.818184 7.743865 38 H 6.874758 5.163496 7.721826 6.239472 7.448176 39 H 8.704011 6.881458 9.575355 7.946200 9.241389 40 H 11.149886 10.190483 12.375366 11.514542 12.545503 41 H 11.133038 9.363877 12.047860 10.426331 11.729277 42 H 9.279036 8.530609 10.407932 9.744375 10.622050 43 H 2.927632 4.311119 4.259506 5.312221 5.292653 44 H 9.750814 8.196439 10.477644 9.042352 10.155619 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322558 3.301127 0.000000 34 H 9.925561 2.578089 1.778482 0.000000 35 H 8.218947 3.061666 4.289298 4.727587 0.000000 36 H 9.955210 2.501238 4.743043 4.520136 1.775669 37 H 9.049743 2.483911 4.905945 4.855761 1.774303 38 H 8.613335 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310102 4.507687 4.621382 3.490808 40 H 13.895145 4.521076 6.126002 4.662602 6.452909 41 H 12.859395 5.808302 6.570002 6.159631 5.525930 42 H 11.905185 4.726797 3.641130 2.544268 6.711843 43 H 6.626685 5.172364 4.590713 5.262717 5.934189 44 H 11.147099 6.857672 4.779879 5.184206 7.047448 45 H 4.583095 6.842687 5.943390 7.047408 6.647465 46 H 4.597680 5.562940 4.412169 5.915215 3.817496 47 H 2.673674 8.957269 7.720364 9.090155 8.141633 48 H 2.673386 8.041533 6.636280 8.266497 6.066391 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133472 4.671949 2.394815 0.000000 40 H 4.961523 6.181009 6.006831 4.954202 0.000000 41 H 4.504953 6.274162 4.731747 2.501129 4.303173 42 H 6.195791 7.016027 4.496748 5.225012 4.233953 43 H 6.849209 5.674940 6.556678 8.261195 9.375903 44 H 7.091616 8.242641 3.648088 4.460366 6.723914 45 H 7.970073 6.712299 7.409561 9.223197 11.207073 46 H 5.513645 4.974568 4.242435 5.853886 9.416085 47 H 9.700347 8.515549 8.757405 10.637765 13.290274 48 H 7.821844 7.237796 6.324300 7.910279 11.839775 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432906 7.586899 0.000000 44 H 5.409547 4.166842 9.274844 0.000000 45 H 11.589673 9.337654 2.281355 10.236792 0.000000 46 H 8.334571 7.935102 4.777514 7.400553 4.298856 47 H 13.105028 11.246280 4.716270 11.429202 2.459482 48 H 10.351813 10.135697 6.332054 8.995361 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936413774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393816919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 840. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2717 1885. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 840. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2813 2472. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001244 -0.000001742 -0.000001426 2 9 0.000000812 -0.000001191 0.000001033 3 9 -0.000000694 0.000000879 0.000002664 4 8 -0.000000540 0.000000765 0.000000522 5 7 0.000000283 -0.000000461 0.000002216 6 7 0.000000176 -0.000000124 -0.000001345 7 7 -0.000000129 0.000000200 0.000002648 8 7 0.000000207 -0.000000395 0.000004090 9 7 -0.000000849 0.000001213 -0.000003379 10 6 -0.000000055 -0.000000004 0.000000645 11 6 0.000000125 -0.000000094 -0.000000668 12 6 0.000000563 -0.000000734 0.000001192 13 6 -0.000000187 0.000000287 0.000001070 14 6 -0.000000378 0.000000486 -0.000001266 15 6 0.000000469 -0.000000677 -0.000001071 16 6 0.000000208 -0.000000406 0.000001428 17 6 -0.000000841 0.000001127 0.000001429 18 6 0.000000535 -0.000000747 -0.000001804 19 6 0.000000050 -0.000000172 0.000001810 20 6 -0.000001036 0.000001320 0.000002020 21 6 0.000000665 -0.000000999 0.000003198 22 6 0.000001158 -0.000001557 -0.000001936 23 6 -0.000000411 0.000000725 0.000002169 24 6 0.000000288 -0.000000301 -0.000002144 25 6 -0.000000144 0.000000079 0.000003726 26 6 0.000000577 -0.000000765 -0.000002804 27 6 -0.000000393 0.000000596 -0.000001942 28 6 0.000000219 -0.000000411 -0.000002967 29 6 -0.000000702 0.000000916 -0.000002216 30 6 -0.000000291 0.000000527 -0.000002883 31 6 -0.000000512 0.000000898 -0.000003118 32 1 0.000000543 -0.000000721 -0.000000555 33 1 0.000000540 -0.000000794 0.000000886 34 1 0.000000903 -0.000001366 0.000001099 35 1 -0.000000730 0.000001080 -0.000001309 36 1 -0.000000575 0.000000828 -0.000000887 37 1 -0.000000220 0.000000361 -0.000002087 38 1 -0.000000585 0.000000844 0.000001290 39 1 -0.000001157 0.000001609 0.000001344 40 1 0.000000465 -0.000000680 0.000002002 41 1 -0.000001452 0.000002005 0.000002265 42 1 0.000000994 -0.000001477 0.000003095 43 1 0.000001530 -0.000002080 -0.000002224 44 1 -0.000000591 0.000000730 0.000004215 45 1 0.000001066 -0.000001400 -0.000003027 46 1 -0.000000606 0.000000916 -0.000001452 47 1 0.000000605 -0.000000727 -0.000003525 48 1 -0.000001144 0.000001633 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000039 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 18 19 45 DE= 1.82D-12 DEPred=-9.91D-12 R=-1.84D-01 Trust test=-1.84D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00141 0.00232 0.00343 0.00370 0.00636 Eigenvalues --- 0.00710 0.01018 0.01230 0.01452 0.01535 Eigenvalues --- 0.01814 0.01886 0.01925 0.02046 0.02060 Eigenvalues --- 0.02123 0.02130 0.02167 0.02168 0.02176 Eigenvalues --- 0.02184 0.02197 0.02206 0.02212 0.02223 Eigenvalues --- 0.02244 0.02250 0.02258 0.02266 0.02436 Eigenvalues --- 0.02475 0.02511 0.02782 0.03305 0.04062 Eigenvalues --- 0.04890 0.05101 0.05356 0.05618 0.05643 Eigenvalues --- 0.05680 0.05896 0.06204 0.06704 0.06807 Eigenvalues --- 0.07861 0.08504 0.08522 0.09170 0.12623 Eigenvalues --- 0.14255 0.14986 0.15535 0.15955 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16005 0.16013 Eigenvalues --- 0.16065 0.16107 0.16222 0.16341 0.17174 Eigenvalues --- 0.17601 0.19634 0.20542 0.21664 0.22065 Eigenvalues --- 0.22529 0.22742 0.23158 0.23933 0.24144 Eigenvalues --- 0.24325 0.24673 0.24949 0.25001 0.25095 Eigenvalues --- 0.25264 0.25652 0.25881 0.26512 0.27393 Eigenvalues --- 0.28006 0.28697 0.30400 0.31744 0.32082 Eigenvalues --- 0.32891 0.33596 0.34212 0.34452 0.34455 Eigenvalues --- 0.34572 0.34650 0.34886 0.35223 0.35341 Eigenvalues --- 0.35362 0.35396 0.35461 0.35545 0.35546 Eigenvalues --- 0.35634 0.35905 0.35967 0.36167 0.36225 Eigenvalues --- 0.36977 0.41039 0.41731 0.42323 0.42526 Eigenvalues --- 0.43086 0.44560 0.44891 0.45433 0.46083 Eigenvalues --- 0.46539 0.46664 0.47266 0.47442 0.47755 Eigenvalues --- 0.49072 0.49105 0.49688 0.49716 0.52124 Eigenvalues --- 0.52877 0.53750 0.55036 0.56411 0.61187 Eigenvalues --- 0.63317 0.67032 1.26136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.02919130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40833167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.226221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633102 2.627137 2 9 0 -3.562619 -1.017894 1.751494 3 9 0 -6.953648 -0.906180 -1.480720 4 8 0 -0.769902 0.275577 -1.203617 5 7 0 -2.138758 1.986176 0.764016 6 7 0 1.556319 -1.068445 0.257632 7 7 0 -1.855270 2.696693 -0.349336 8 7 0 -3.726412 3.486111 0.631563 9 7 0 8.613582 0.928056 -1.745847 10 6 0 -1.497814 -0.216156 -0.101785 11 6 0 -0.873090 -1.582556 0.305066 12 6 0 -1.381781 0.793726 1.068055 13 6 0 -2.971741 -0.418635 -0.466324 14 6 0 -0.802273 -2.536230 -0.888881 15 6 0 0.489300 -1.405996 0.914278 16 6 0 -3.934333 -0.803309 0.467782 17 6 0 -3.417784 -0.208284 -1.772193 18 6 0 2.655893 -0.964230 1.077971 19 6 0 -5.274494 -0.973800 0.158902 20 6 0 -4.752350 -0.368197 -2.134186 21 6 0 -3.260895 2.458859 1.325321 22 6 0 2.411824 -1.233711 2.402342 23 6 0 -5.660367 -0.748563 -1.155960 24 6 0 3.943026 -0.572129 0.491621 25 6 0 -2.836169 3.584626 -0.383340 26 6 0 5.139551 -0.645083 1.221775 27 6 0 3.982861 -0.109205 -0.832860 28 6 0 6.342448 -0.258792 0.652510 29 6 0 5.180378 0.278245 -1.413967 30 6 0 6.367821 0.206414 -0.671261 31 6 0 7.605544 0.603970 -1.263527 32 1 0 -1.531100 -2.008902 1.069140 33 1 0 -0.331262 1.063734 1.198461 34 1 0 -1.765298 0.383503 2.000848 35 1 0 -0.133748 -2.135220 -1.652119 36 1 0 -1.794002 -2.674800 -1.327451 37 1 0 -0.424503 -3.511274 -0.570415 38 1 0 -0.985367 1.225242 -1.278081 39 1 0 -2.686358 0.082982 -2.517838 40 1 0 -5.988726 -1.269238 0.918728 41 1 0 -5.088810 -0.202954 -3.151958 42 1 0 -3.686973 2.035969 2.224033 43 1 0 3.095113 -1.209356 3.239907 44 1 0 -2.900681 4.328063 -1.165749 45 1 0 5.137203 -1.017576 2.241131 46 1 0 3.057392 -0.055875 -1.396132 47 1 0 7.264096 -0.319559 1.222241 48 1 0 5.204022 0.638123 -2.437631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545732 4.266733 6.301749 0.000000 5 N 4.998333 3.467987 6.048779 2.944741 0.000000 6 N 2.562173 5.332701 8.687216 3.058258 4.820864 7 N 5.869863 4.596377 6.344618 2.787404 1.350834 8 N 7.094522 4.644043 5.845426 4.734592 2.188148 9 N 9.345256 12.817098 15.677161 9.421758 11.091973 10 C 3.815806 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105570 6.373358 2.395710 3.814237 12 C 3.593737 2.916353 6.358588 2.409018 1.444781 13 C 4.998338 2.372123 4.137907 2.423556 2.826785 14 C 3.952744 4.110527 6.391146 2.829552 4.997042 15 C 1.749197 4.155671 7.834749 2.983078 4.293728 16 C 5.234936 1.353564 3.594927 3.737805 3.330626 17 C 6.233194 3.618400 3.615846 2.751123 3.589418 18 C 2.536747 6.255110 9.944523 4.298701 5.638452 19 C 6.554623 2.338549 2.347869 4.869163 4.354361 20 C 7.394286 4.115347 2.358422 4.140084 4.557797 21 C 5.883921 3.515746 5.730076 4.167408 1.340777 22 C 1.712540 6.013663 10.143841 5.040264 5.810299 23 C 7.505851 3.595327 1.342716 4.996777 4.854569 24 C 3.975754 7.623693 11.078773 5.079777 6.603577 25 C 7.016599 5.125275 6.190736 3.986493 2.087546 26 C 4.702805 8.726245 12.394237 6.453819 7.752861 27 C 4.966830 8.027382 10.984630 4.782706 6.664447 28 C 6.077177 9.994716 13.481689 7.369958 8.774005 29 C 6.285543 9.388296 12.191878 5.953997 7.824985 30 C 6.759533 10.294771 13.392334 7.157882 8.808488 31 C 8.184088 11.681124 14.638914 8.382096 10.048525 32 H 2.797452 2.361095 6.092766 3.311146 4.052530 33 H 3.241714 3.883386 7.410436 2.565848 2.075255 34 H 3.293159 2.292696 6.379935 3.357239 2.058589 35 H 4.400689 4.958846 6.931879 2.533335 5.181089 36 H 4.822423 3.918322 5.456505 3.125514 5.120331 37 H 3.893464 4.632059 7.088363 3.854930 5.911120 38 H 5.145217 4.566422 6.340694 0.976644 2.465663 39 H 6.426908 4.495215 4.501535 2.331753 3.833090 40 H 6.972802 2.577338 2.611558 5.841825 5.044195 41 H 8.346993 5.199734 2.600997 4.762141 5.369353 42 H 5.780631 3.092707 5.749139 4.832915 2.128637 43 H 2.449415 6.824765 11.106477 6.073572 6.613234 44 H 7.958320 6.125988 6.627446 4.578679 3.128731 45 H 4.435366 8.713590 12.651216 6.959341 8.008996 46 H 4.893293 7.393076 10.047442 3.846441 5.986334 47 H 6.780830 10.862115 14.484280 8.413329 9.692268 48 H 7.109439 9.856224 12.292660 6.110810 8.123067 6 7 8 9 10 6 N 0.000000 7 N 5.116992 0.000000 8 N 6.985059 2.255330 0.000000 9 N 7.602954 10.708650 12.824632 0.000000 10 C 3.191129 2.945122 4.383061 10.307885 0.000000 11 C 2.483664 4.439019 5.825756 10.025286 1.556554 12 C 3.571680 2.419601 3.596770 10.384766 1.549791 13 C 4.631382 3.311414 4.125763 11.733307 1.531780 14 C 3.005302 5.365016 6.865197 10.069459 2.546772 15 C 1.297557 4.891399 6.464122 8.861604 2.529175 16 C 5.501065 4.152131 4.297578 12.858770 2.570171 17 C 5.440751 3.592334 4.418353 12.084939 2.544919 18 C 1.375819 5.982486 7.793499 6.859210 4.382319 19 C 6.832182 5.042015 4.744552 14.146512 3.860738 20 C 6.783099 4.579554 4.853618 13.434256 3.840023 21 C 6.065260 2.199277 1.324105 12.360366 3.507248 22 C 2.314948 6.420895 7.942941 7.768045 4.753034 23 C 7.360783 5.196075 4.986771 14.384181 4.326845 24 C 2.448970 6.709146 8.678086 5.391745 5.484669 25 C 6.430852 1.323535 1.353612 11.832607 4.039358 26 C 3.734750 7.909701 9.799001 4.832229 6.781622 27 C 2.827971 6.495431 8.631554 4.832498 5.530253 28 C 4.870164 8.771611 10.742750 3.509812 7.876578 29 C 4.212080 7.515495 9.685324 3.509885 6.823818 30 C 5.063463 8.597927 10.693330 2.592093 7.897536 31 C 6.457865 9.732535 11.845309 1.163531 9.213760 32 H 3.327937 4.925422 5.933468 10.929980 2.141522 33 H 2.999051 2.717504 4.209076 9.417941 2.165548 34 H 4.022448 3.298834 3.917536 11.047869 2.202772 35 H 2.764323 5.292283 7.051368 9.268669 2.819046 36 H 4.039494 5.460164 6.747501 11.021499 2.763135 37 H 3.252189 6.374545 7.830118 10.137864 3.497058 38 H 3.752276 1.945370 4.033807 9.614934 1.929741 39 H 5.198974 3.496369 4.752023 11.357763 2.709139 40 H 7.576613 5.867031 5.273885 15.005181 4.724269 41 H 7.518784 5.168987 5.457138 13.820705 4.711580 42 H 6.402829 3.227060 2.154165 12.972705 3.908185 43 H 3.358825 7.255768 8.682400 7.738203 5.766136 44 H 7.142350 2.102566 2.149662 12.019768 4.873395 45 H 4.093848 8.330726 10.071623 5.636195 7.082018 46 H 2.452234 5.727710 7.916894 5.653465 4.738241 47 H 5.836953 9.732958 11.645741 3.491017 8.861987 48 H 4.845880 7.644102 9.863247 3.491093 7.148467 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827970 4.486772 17 C 3.560773 3.635430 1.395885 3.611160 4.890496 18 C 3.665164 4.403784 5.861125 4.277686 2.217223 19 C 4.445706 4.370804 2.449854 4.851783 5.829126 20 C 4.740598 4.792197 2.440261 4.674854 6.151833 21 C 4.803704 2.523870 3.401995 5.991530 5.400928 22 C 3.912917 4.503583 6.154378 4.781121 2.437235 23 C 5.074265 5.062727 2.795203 5.183451 6.522002 24 C 4.924504 5.527333 6.982495 5.318021 3.578016 25 C 5.570221 3.465677 4.006415 6.469713 6.135867 26 C 6.153947 6.679938 8.288186 6.583052 4.722116 27 C 5.200567 5.762651 6.971125 5.365733 4.115717 28 C 7.344185 7.806675 9.382508 7.655694 5.970254 29 C 6.562174 7.034776 8.236547 6.632427 5.501236 30 C 7.522262 7.964075 9.362698 7.679825 6.298477 31 C 8.895427 9.286781 10.656464 8.982906 7.708679 32 H 1.094787 2.806604 2.638570 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187910 2.617948 34 H 2.745378 1.088793 2.861096 4.219336 3.076712 35 H 2.163940 4.187560 3.522355 1.090994 2.739771 36 H 2.169375 4.235452 2.686799 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418203 2.703139 3.785984 3.728873 39 H 3.745764 3.881457 2.131143 3.614354 4.907268 40 H 5.161829 5.049957 3.426965 5.636667 6.479471 41 H 5.623754 5.704731 3.426533 5.379600 7.006918 42 H 4.969316 2.862405 3.711422 6.238328 5.568109 43 H 4.949667 5.363940 7.153189 5.830703 3.498211 44 H 6.419490 4.448424 4.798477 7.183210 6.978390 45 H 6.339651 6.866883 8.569949 6.883362 4.849167 46 H 4.546814 5.147844 6.111186 4.615894 3.708897 47 H 8.285540 8.718622 10.374654 8.627675 6.868264 48 H 7.027453 7.462362 8.476196 6.967835 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620370 6.751625 0.000000 19 C 1.385823 2.786129 7.983471 0.000000 20 C 2.762012 1.392004 8.096620 2.428506 0.000000 21 C 3.439568 4.090581 6.840109 4.147079 4.710082 22 C 6.648419 7.243106 1.373371 8.011246 8.523766 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880787 7.709655 1.467740 9.232265 9.085484 25 C 4.602645 4.080852 7.279441 5.197952 4.728850 26 C 9.106531 9.076488 2.508205 10.473303 10.449346 27 C 8.053285 7.460678 2.478545 9.350387 8.835408 28 C 10.292854 10.057031 3.777479 11.649387 11.439938 29 C 9.369561 8.619363 3.758526 10.646402 9.979763 30 C 10.413997 9.856069 4.267157 11.731393 11.230696 31 C 11.753579 11.064912 5.695692 13.054043 12.426613 32 H 2.755107 3.856810 4.315360 3.989106 4.830079 33 H 4.123331 4.468718 3.612513 5.446813 5.718652 34 H 2.909215 4.161342 4.713280 4.189212 5.156165 35 H 4.551089 3.809514 4.075132 5.572788 4.968525 36 H 3.362493 2.986330 5.339819 4.149273 3.837064 37 H 4.553003 4.616682 4.323592 5.522055 5.572663 38 H 3.982393 2.866321 4.858347 5.029644 4.178771 39 H 3.355127 1.084346 6.524273 3.870423 2.149203 40 H 2.154292 3.869938 8.651463 1.083857 3.414789 41 H 3.846526 2.167050 8.857328 3.404479 1.084606 42 H 3.347701 4.591182 7.109613 3.980414 5.090099 43 H 7.567210 8.278957 2.219678 8.921793 9.548356 44 H 5.483415 4.605824 7.994883 5.958141 5.140176 45 H 9.245726 9.484173 2.740929 10.617958 10.833668 46 H 7.274411 6.487878 2.665988 8.525318 7.850754 47 H 11.234235 11.094214 4.655315 12.600594 12.476496 48 H 9.696839 8.688772 4.628169 10.915108 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853815 0.000000 23 C 4.711876 8.834995 0.000000 24 C 7.859925 2.536361 9.745297 0.000000 25 C 2.089800 7.649694 5.229681 8.000104 0.000000 26 C 8.956153 3.029970 11.059049 1.403609 9.169457 27 C 7.982775 3.768183 9.669799 1.403615 7.768245 28 C 10.003124 4.411596 12.148169 2.425137 10.004592 29 C 9.138592 4.951274 10.892320 2.425993 8.732661 30 C 10.088212 5.212572 12.075770 2.799653 9.808601 31 C 11.323526 6.617431 13.335116 4.228214 10.894421 32 H 4.797781 4.233792 4.856992 5.688928 5.924564 33 H 3.247340 3.775196 6.101400 4.630898 3.889929 34 H 2.645799 4.497213 5.139900 5.981301 4.132591 35 H 6.304741 4.871479 5.719485 4.864048 6.452094 36 H 5.961831 5.803194 4.323028 6.375244 6.415440 37 H 6.876148 4.697800 5.948925 5.370457 7.496861 38 H 3.671177 5.579683 5.076066 5.536375 3.129333 39 H 4.554641 7.206477 3.375042 7.309908 4.103662 40 H 4.637357 8.530628 2.164082 9.965344 5.932452 41 H 5.520194 9.390006 2.146713 9.746077 5.204364 42 H 1.080769 6.922277 4.803358 8.247443 3.149698 43 H 7.584212 1.081200 9.807875 2.945860 8.443358 44 H 3.135141 8.478639 5.778244 8.578758 1.081214 45 H 9.135226 2.738685 11.322549 2.164548 9.573024 46 H 7.324681 4.028952 8.748533 2.148133 7.000933 47 H 10.886031 5.076698 13.148446 3.409854 10.946959 48 H 9.440853 5.892832 11.027263 3.411061 8.806059 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810351 6.134347 8.076461 7.512709 8.386273 33 H 5.731527 4.910571 6.825360 6.149793 7.007751 34 H 7.024377 6.427596 8.244155 7.740442 8.562660 35 H 6.187685 4.660728 7.125546 5.841357 6.979665 36 H 7.661100 6.340271 8.715455 7.574294 8.680284 37 H 6.510430 5.573850 7.606958 6.818117 7.743839 38 H 6.874737 5.163551 7.721813 6.239525 7.448195 39 H 8.704001 6.881466 9.575346 7.946206 9.241388 40 H 11.149886 10.190499 12.375367 11.514558 12.545512 41 H 11.133031 9.363878 12.047852 10.426331 11.729273 42 H 9.279013 8.530693 10.407924 9.744462 10.622094 43 H 2.927625 4.311132 4.259505 5.312234 5.292661 44 H 9.750784 8.196543 10.477630 9.042464 10.155670 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322600 3.301125 0.000000 34 H 9.925595 2.578087 1.778482 0.000000 35 H 8.218929 3.061667 4.289303 4.727588 0.000000 36 H 9.955194 2.501237 4.743045 4.520135 1.775669 37 H 9.049713 2.483912 4.905947 4.855761 1.774302 38 H 8.613358 4.033232 2.566554 3.473930 3.486813 39 H 10.381136 4.310106 4.507686 4.621384 3.490804 40 H 13.895155 4.521079 6.126002 4.662605 6.452903 41 H 12.859390 5.808306 6.570000 6.159633 5.525922 42 H 11.905236 4.726790 3.641131 2.544266 6.711839 43 H 6.626693 5.172364 4.590696 5.262704 5.934196 44 H 11.147161 6.857668 4.779880 5.184206 7.047447 45 H 4.583094 6.842701 5.943326 7.047360 6.647515 46 H 4.597680 5.562926 4.412303 5.915308 3.817405 47 H 2.673674 8.957276 7.720333 9.090131 8.141662 48 H 2.673387 8.041521 6.636391 8.266580 6.066320 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821819 0.000000 39 H 3.133477 4.671951 2.394813 0.000000 40 H 4.961515 6.181007 6.006829 4.954202 0.000000 41 H 4.504954 6.274162 4.731744 2.501128 4.303173 42 H 6.195782 7.016021 4.496749 5.225010 4.233944 43 H 6.849214 5.674952 6.556660 8.261185 9.375905 44 H 7.091613 8.242639 3.648088 4.460358 6.723901 45 H 7.970118 6.712369 7.409518 9.223185 11.207069 46 H 5.513575 4.974453 4.242534 5.853903 9.416108 47 H 9.700373 8.515587 8.757377 10.637752 13.290271 48 H 7.821783 7.237699 6.324381 7.910292 11.839796 41 42 43 44 45 41 H 0.000000 42 H 5.989925 0.000000 43 H 10.432899 7.586885 0.000000 44 H 5.409533 4.166842 9.274824 0.000000 45 H 11.589666 9.337586 2.281330 10.236712 0.000000 46 H 8.334577 7.935229 4.777531 7.400718 4.298856 47 H 13.105018 11.246244 4.716263 11.429155 2.459479 48 H 10.351814 10.135822 6.332071 8.995530 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935638160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393041049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001124 -0.000001724 -0.000001528 2 9 0.000000729 -0.000001210 0.000000907 3 9 -0.000000850 0.000000857 0.000002637 4 8 -0.000000480 0.000000722 0.000000287 5 7 0.000000266 -0.000000684 0.000002474 6 7 0.000000246 -0.000000132 -0.000001337 7 7 -0.000000155 0.000000159 0.000002623 8 7 0.000000424 -0.000000342 0.000003821 9 7 -0.000000854 0.000001217 -0.000003375 10 6 -0.000000030 -0.000000111 0.000000851 11 6 0.000000192 -0.000000191 -0.000000664 12 6 0.000000640 -0.000000594 0.000001181 13 6 -0.000000230 0.000000273 0.000000872 14 6 -0.000000416 0.000000452 -0.000001226 15 6 0.000000485 -0.000000589 -0.000000896 16 6 0.000000236 -0.000000412 0.000001606 17 6 -0.000000794 0.000001116 0.000001501 18 6 0.000000279 -0.000000690 -0.000001937 19 6 0.000000073 -0.000000169 0.000001854 20 6 -0.000001098 0.000001303 0.000002025 21 6 0.000000844 -0.000001049 0.000003108 22 6 0.000001206 -0.000001611 -0.000001809 23 6 -0.000000228 0.000000758 0.000002135 24 6 0.000000274 -0.000000297 -0.000002222 25 6 -0.000000552 0.000000388 0.000003885 26 6 0.000000798 -0.000000727 -0.000002788 27 6 -0.000000415 0.000000635 -0.000002061 28 6 0.000000248 -0.000000426 -0.000003113 29 6 -0.000000567 0.000000966 -0.000002048 30 6 -0.000000287 0.000000510 -0.000002866 31 6 -0.000000660 0.000000866 -0.000003062 32 1 0.000000544 -0.000000717 -0.000000562 33 1 0.000000528 -0.000000770 0.000000912 34 1 0.000000884 -0.000001395 0.000001043 35 1 -0.000000706 0.000001115 -0.000001327 36 1 -0.000000575 0.000000841 -0.000000887 37 1 -0.000000231 0.000000385 -0.000002085 38 1 -0.000000595 0.000000851 0.000001350 39 1 -0.000001131 0.000001592 0.000001383 40 1 0.000000465 -0.000000683 0.000002018 41 1 -0.000001470 0.000002000 0.000002256 42 1 0.000000958 -0.000001443 0.000003073 43 1 0.000001606 -0.000002099 -0.000002234 44 1 -0.000000559 0.000000697 0.000004214 45 1 0.000001035 -0.000001484 -0.000003006 46 1 -0.000000615 0.000000950 -0.000001423 47 1 0.000000576 -0.000000754 -0.000003560 48 1 -0.000001166 0.000001648 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004214 RMS 0.000001458 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 0.000000060 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 18 19 46 DE= 1.46D-11 DEPred=-2.23D-11 R=-6.54D-01 Trust test=-6.54D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00149 0.00262 0.00332 0.00373 0.00634 Eigenvalues --- 0.00712 0.01017 0.01203 0.01455 0.01533 Eigenvalues --- 0.01815 0.01893 0.01923 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02166 0.02168 0.02174 Eigenvalues --- 0.02184 0.02197 0.02206 0.02212 0.02222 Eigenvalues --- 0.02244 0.02251 0.02258 0.02266 0.02432 Eigenvalues --- 0.02480 0.02511 0.02781 0.03317 0.04054 Eigenvalues --- 0.04884 0.05084 0.05346 0.05615 0.05643 Eigenvalues --- 0.05680 0.05899 0.06200 0.06700 0.06807 Eigenvalues --- 0.07870 0.08485 0.08516 0.09162 0.12589 Eigenvalues --- 0.14015 0.14922 0.15478 0.15958 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16005 0.16013 Eigenvalues --- 0.16064 0.16111 0.16210 0.16338 0.17164 Eigenvalues --- 0.17578 0.19706 0.20540 0.21601 0.22059 Eigenvalues --- 0.22509 0.22725 0.23115 0.23903 0.24139 Eigenvalues --- 0.24294 0.24676 0.24947 0.25001 0.25096 Eigenvalues --- 0.25271 0.25650 0.25861 0.26489 0.27369 Eigenvalues --- 0.28008 0.28702 0.30412 0.31682 0.32046 Eigenvalues --- 0.32830 0.33614 0.34223 0.34448 0.34452 Eigenvalues --- 0.34541 0.34648 0.34893 0.35180 0.35340 Eigenvalues --- 0.35361 0.35383 0.35454 0.35540 0.35547 Eigenvalues --- 0.35636 0.35905 0.35954 0.36119 0.36225 Eigenvalues --- 0.36970 0.40938 0.41706 0.42318 0.42583 Eigenvalues --- 0.43090 0.44482 0.44878 0.45390 0.45998 Eigenvalues --- 0.46536 0.46571 0.47219 0.47440 0.47722 Eigenvalues --- 0.48724 0.49087 0.49602 0.49703 0.52101 Eigenvalues --- 0.52881 0.53739 0.55014 0.56411 0.61072 Eigenvalues --- 0.63289 0.67054 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.45728064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47859 0.52141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 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-0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D102 0.02246 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 -0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D106 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 -0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 0.00000 -3.13961 D111 3.12492 0.00000 -0.00000 0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 -0.00000 0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 -0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.344935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633127 2.627136 2 9 0 -3.562614 -1.017882 1.751503 3 9 0 -6.953657 -0.906176 -1.480697 4 8 0 -0.769905 0.275553 -1.203632 5 7 0 -2.138741 1.986178 0.763991 6 7 0 1.556313 -1.068447 0.257635 7 7 0 -1.855253 2.696682 -0.349369 8 7 0 -3.726377 3.486132 0.631538 9 7 0 8.613567 0.928108 -1.745828 10 6 0 -1.497813 -0.216166 -0.101792 11 6 0 -0.873094 -1.582565 0.305069 12 6 0 -1.381771 0.793726 1.068039 13 6 0 -2.971744 -0.418642 -0.466323 14 6 0 -0.802280 -2.536249 -0.888870 15 6 0 0.489297 -1.406006 0.914280 16 6 0 -3.934333 -0.803304 0.467791 17 6 0 -3.417791 -0.208299 -1.772192 18 6 0 2.655889 -0.964239 1.077972 19 6 0 -5.274496 -0.973792 0.158918 20 6 0 -4.752359 -0.368210 -2.134177 21 6 0 -3.260867 2.458880 1.325301 22 6 0 2.411824 -1.233734 2.402341 23 6 0 -5.660374 -0.748563 -1.155944 24 6 0 3.943020 -0.572129 0.491625 25 6 0 -2.836141 3.584628 -0.383373 26 6 0 5.139552 -0.645129 1.221762 27 6 0 3.982845 -0.109147 -0.832837 28 6 0 6.342447 -0.258825 0.652502 29 6 0 5.180360 0.278316 -1.413939 30 6 0 6.367811 0.206440 -0.671249 31 6 0 7.605531 0.604009 -1.263511 32 1 0 -1.531106 -2.008903 1.069147 33 1 0 -0.331250 1.063728 1.198441 34 1 0 -1.765290 0.383512 2.000835 35 1 0 -0.133752 -2.135246 -1.652110 36 1 0 -1.794009 -2.674817 -1.327440 37 1 0 -0.424515 -3.511292 -0.570396 38 1 0 -0.985363 1.225219 -1.278102 39 1 0 -2.686367 0.082956 -2.517842 40 1 0 -5.988726 -1.269220 0.918750 41 1 0 -5.088823 -0.202973 -3.151949 42 1 0 -3.686944 2.036004 2.224020 43 1 0 3.095116 -1.209384 3.239905 44 1 0 -2.900651 4.328058 -1.165788 45 1 0 5.137211 -1.017670 2.241101 46 1 0 3.057371 -0.055783 -1.396096 47 1 0 7.264101 -0.319628 1.222219 48 1 0 5.203997 0.638239 -2.437588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545746 4.266735 6.301749 0.000000 5 N 4.998352 3.467993 6.048781 2.944741 0.000000 6 N 2.562173 5.332693 8.687216 3.058256 4.820846 7 N 5.869883 4.596382 6.344621 2.787403 1.350834 8 N 7.094540 4.644058 5.845446 4.734596 2.188148 9 N 9.345254 12.817082 15.677160 9.421748 11.091926 10 C 3.815816 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593756 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826788 14 C 3.952735 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638441 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883939 3.515760 5.730089 4.167411 1.340777 22 C 1.712540 6.013659 10.143841 5.040277 5.810307 23 C 7.505852 3.595327 1.342716 4.996777 4.854571 24 C 3.975753 7.623683 11.078773 5.079776 6.603555 25 C 7.016619 5.125285 6.190749 3.986494 2.087547 26 C 4.702805 8.726240 12.394238 6.453826 7.752863 27 C 4.966828 8.027364 10.984628 4.782689 6.664388 28 C 6.077176 9.994709 13.481690 7.369962 8.773997 29 C 6.285541 9.388277 12.191876 5.953980 7.824922 30 C 6.759532 10.294757 13.392334 7.157876 8.808451 31 C 8.184086 11.681109 14.638913 8.382088 10.048482 32 H 2.797449 2.361093 6.092764 3.311146 4.052532 33 H 3.241735 3.883386 7.410436 2.565852 2.075255 34 H 3.293177 2.292695 6.379931 3.357240 2.058589 35 H 4.400681 4.958849 6.931890 2.533333 5.181088 36 H 4.822416 3.918328 5.456514 3.125508 5.120333 37 H 3.893448 4.632060 7.088369 3.854928 5.911120 38 H 5.145233 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762141 5.369354 42 H 5.780648 3.092725 5.749153 4.832919 2.128638 43 H 2.449417 6.824762 11.106477 6.073585 6.613246 44 H 7.958340 6.125999 6.627461 4.578680 3.128731 45 H 4.435366 8.713591 12.651217 6.959355 8.009022 46 H 4.893291 7.393053 10.047438 3.846410 5.986248 47 H 6.780830 10.862111 14.484282 8.413337 9.692273 48 H 7.109437 9.856201 12.292657 6.110785 8.122983 6 7 8 9 10 6 N 0.000000 7 N 5.116975 0.000000 8 N 6.985042 2.255330 0.000000 9 N 7.602955 10.708601 12.824569 0.000000 10 C 3.191122 2.945122 4.383067 10.307872 0.000000 11 C 2.483664 4.439018 5.825761 10.025287 1.556553 12 C 3.571664 2.419602 3.596771 10.384733 1.549791 13 C 4.631378 3.311416 4.125776 11.733298 1.531780 14 C 3.005309 5.365015 6.865206 10.069474 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152135 4.297594 12.858759 2.570172 17 C 5.440751 3.592335 4.418366 12.084937 2.544919 18 C 1.375819 5.982478 7.793486 6.859209 4.382316 19 C 6.832178 5.042019 4.744571 14.146504 3.860738 20 C 6.783100 4.579556 4.853634 13.434256 3.840023 21 C 6.065243 2.199277 1.324105 12.360311 3.507253 22 C 2.314948 6.420905 7.942946 7.768042 4.753040 23 C 7.360782 5.196078 4.986790 14.384178 4.326846 24 C 2.448970 6.709125 8.678059 5.391744 5.484663 25 C 6.430836 1.323535 1.353612 11.832548 4.039361 26 C 3.734748 7.909706 9.798999 4.832229 6.781624 27 C 2.827975 6.495368 8.631485 4.832498 5.530235 28 C 4.870162 8.771605 10.742735 3.509812 7.876577 29 C 4.212083 7.515427 9.685248 3.509885 6.823799 30 C 5.063464 8.597888 10.693281 2.592093 7.897526 31 C 6.457866 9.732490 11.845252 1.163531 9.213748 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999030 2.717506 4.209074 9.417902 2.165549 34 H 4.022434 3.298834 3.917536 11.047838 2.202771 35 H 2.764328 5.292281 7.051375 9.268684 2.819046 36 H 4.039499 5.460163 6.747513 11.021513 2.763135 37 H 3.252201 6.374544 7.830126 10.137891 3.497058 38 H 3.752267 1.945368 4.033808 9.614910 1.929741 39 H 5.198975 3.496368 4.752033 11.357763 2.709138 40 H 7.576609 5.867035 5.273905 15.005172 4.724270 41 H 7.518787 5.168988 5.457154 13.820710 4.711580 42 H 6.402814 3.227060 2.154165 12.972652 3.908192 43 H 3.358825 7.255783 8.682408 7.738198 5.766144 44 H 7.142333 2.102566 2.149661 12.019705 4.873399 45 H 4.093842 8.330756 10.071649 5.636196 7.082027 46 H 2.452242 5.727615 7.916799 5.653464 4.738212 47 H 5.836951 9.732966 11.645743 3.491018 8.861989 48 H 4.845885 7.644008 9.863144 3.491092 7.148441 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403775 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740600 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400927 22 C 3.912917 4.503589 6.154381 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570224 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679939 8.288187 6.583044 4.722113 27 C 5.200570 5.762605 6.971113 5.365760 4.115719 28 C 7.344183 7.806669 9.382508 7.655691 5.970253 29 C 6.562177 7.034730 8.236535 6.632454 5.501238 30 C 7.522262 7.964047 9.362692 7.679837 6.298477 31 C 8.895428 9.286749 10.656457 8.982921 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617944 34 H 2.745378 1.088794 2.861093 4.219336 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636672 6.479468 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969323 2.862406 3.711434 6.238339 5.568109 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339644 6.866903 8.569955 6.883339 4.849161 46 H 4.546821 5.147777 6.111168 4.615940 3.708902 47 H 8.285536 8.718625 10.374656 8.627665 6.868262 48 H 7.027458 7.462301 8.476179 6.967874 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439582 4.090591 6.840096 4.147093 4.710093 22 C 6.648418 7.243111 1.373371 8.011244 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602656 4.080862 7.279431 5.197965 4.728861 26 C 9.106530 9.076492 2.508205 10.473302 10.449351 27 C 8.053272 7.460673 2.478545 9.350377 8.835406 28 C 10.292851 10.057035 3.777479 11.649385 11.439942 29 C 9.369548 8.619359 3.758526 10.646392 9.979762 30 C 10.413988 9.856069 4.267157 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426614 32 H 2.755104 3.856808 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909211 4.161339 4.713272 4.189208 5.156161 35 H 4.551095 3.809522 4.075132 5.572796 4.968535 36 H 3.362499 2.986333 5.339820 4.149282 3.837069 37 H 4.553005 4.616685 4.323596 5.522058 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347717 4.591193 7.109600 3.980431 5.090112 43 H 7.567210 8.278964 2.219678 8.921792 9.548361 44 H 5.483426 4.605833 7.994873 5.958154 5.140188 45 H 9.245728 9.484180 2.740928 10.617959 10.833673 46 H 7.274393 6.487869 2.665989 8.525305 7.850749 47 H 11.234235 11.094220 4.655314 12.600593 12.476501 48 H 9.696821 8.688764 4.628169 10.915095 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711889 8.834996 0.000000 24 C 7.859900 2.536360 9.745296 0.000000 25 C 2.089800 7.649703 5.229694 8.000080 0.000000 26 C 8.956151 3.029971 11.059050 1.403609 9.169459 27 C 7.982712 3.768180 9.669794 1.403615 7.768177 28 C 10.003111 4.411596 12.148169 2.425137 10.004581 29 C 9.138523 4.951271 10.892316 2.425992 8.732586 30 C 10.088168 5.212570 12.075768 2.799652 9.808555 31 C 11.323476 6.617429 13.335114 4.228213 10.894368 32 H 4.797789 4.233791 4.856989 5.688928 5.924569 33 H 3.247337 3.775204 6.101400 4.630875 3.889929 34 H 2.645798 4.497218 5.139896 5.981285 4.132591 35 H 6.304746 4.871474 5.719495 4.864053 6.452097 36 H 5.961842 5.803191 4.323036 6.375249 6.415446 37 H 6.876155 4.697793 5.948929 5.370468 7.496866 38 H 3.671177 5.579695 5.076068 5.536366 3.129334 39 H 4.554647 7.206485 3.375042 7.309911 4.103668 40 H 4.637372 8.530624 2.164082 9.965338 5.932465 41 H 5.520204 9.390012 2.146713 9.746082 5.204374 42 H 1.080769 6.922279 4.803373 8.247418 3.149698 43 H 7.584219 1.081200 9.807876 2.945858 8.443370 44 H 3.135141 8.478647 5.778257 8.578734 1.081214 45 H 9.135251 2.738689 11.322551 2.164548 9.573054 46 H 7.324593 4.028949 8.748525 2.148134 7.000835 47 H 10.886032 5.076699 13.148448 3.409854 10.946965 48 H 9.440762 5.892828 11.027256 3.411061 8.805954 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731528 4.910514 6.825352 6.149736 7.007717 34 H 7.024379 6.427555 8.244149 7.740400 8.562634 35 H 6.187676 4.660757 7.125542 5.841386 6.979678 36 H 7.661093 6.340295 8.715452 7.574318 8.680296 37 H 6.510419 5.573893 7.606957 6.818160 7.743861 38 H 6.874744 5.163515 7.721814 6.239489 7.448177 39 H 8.704008 6.881463 9.575352 7.946204 9.241390 40 H 11.149882 10.190488 12.375363 11.514546 12.545504 41 H 11.133037 9.363880 12.047859 10.426334 11.729278 42 H 9.279010 8.530634 10.407910 9.744398 10.622051 43 H 2.927628 4.311126 4.259504 5.312227 5.292656 44 H 9.750787 8.196473 10.477620 9.042385 10.155623 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322563 3.301126 0.000000 34 H 9.925566 2.578088 1.778482 0.000000 35 H 8.218944 3.061666 4.289299 4.727586 0.000000 36 H 9.955207 2.501238 4.743043 4.520135 1.775669 37 H 9.049737 2.483911 4.905944 4.855760 1.774303 38 H 8.613337 4.033232 2.566556 3.473929 3.486811 39 H 10.381137 4.310104 4.507687 4.621381 3.490810 40 H 13.895146 4.521076 6.126002 4.662601 6.452910 41 H 12.859395 5.808304 6.570002 6.159629 5.525932 42 H 11.905187 4.726801 3.641128 2.544267 6.711847 43 H 6.626688 5.172363 4.590707 5.262713 5.934191 44 H 11.147105 6.857672 4.779880 5.184206 7.047450 45 H 4.583094 6.842694 5.943352 7.047379 6.647490 46 H 4.597680 5.562933 4.412220 5.915250 3.817457 47 H 2.673675 8.957273 7.720337 9.090135 8.141650 48 H 2.673386 8.041527 6.636317 8.266525 6.066363 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961524 6.181010 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195798 7.016031 4.496751 5.225017 4.233962 43 H 6.849210 5.674943 6.556674 8.261194 9.375901 44 H 7.091619 8.242642 3.648089 4.460365 6.723914 45 H 7.970096 6.712336 7.409538 9.223193 11.207068 46 H 5.513615 4.974521 4.242474 5.853895 9.416093 47 H 9.700363 8.515574 8.757387 10.637760 13.290269 48 H 7.821820 7.237759 6.324329 7.910286 11.839782 41 42 43 44 45 41 H 0.000000 42 H 5.989936 0.000000 43 H 10.432905 7.586890 0.000000 44 H 5.409545 4.166842 9.274837 0.000000 45 H 11.589672 9.337608 2.281341 10.236744 0.000000 46 H 8.334577 7.935150 4.777523 7.400617 4.298856 47 H 13.105026 11.246244 4.716265 11.429162 2.459481 48 H 10.351816 10.135737 6.332062 8.995418 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934905712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392309162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2611 2173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001261 -0.000001721 -0.000001404 2 9 0.000000838 -0.000001202 0.000001032 3 9 -0.000000678 0.000000885 0.000002669 4 8 -0.000000560 0.000000756 0.000000563 5 7 0.000000240 -0.000000532 0.000002432 6 7 0.000000087 -0.000000186 -0.000001434 7 7 -0.000000109 0.000000222 0.000002615 8 7 0.000000270 -0.000000556 0.000004127 9 7 -0.000000833 0.000001198 -0.000003366 10 6 -0.000000046 0.000000032 0.000000584 11 6 0.000000168 -0.000000253 -0.000000603 12 6 0.000000518 -0.000000760 0.000001193 13 6 -0.000000220 0.000000258 0.000001142 14 6 -0.000000376 0.000000582 -0.000001265 15 6 0.000000463 -0.000000588 -0.000001123 16 6 0.000000245 -0.000000338 0.000001264 17 6 -0.000000782 0.000001112 0.000001531 18 6 0.000000518 -0.000000690 -0.000001870 19 6 0.000000108 -0.000000176 0.000001861 20 6 -0.000000963 0.000001343 0.000001984 21 6 0.000000590 -0.000000894 0.000003135 22 6 0.000001114 -0.000001572 -0.000001826 23 6 -0.000000545 0.000000671 0.000002203 24 6 0.000000292 -0.000000287 -0.000002181 25 6 -0.000000215 0.000000244 0.000003654 26 6 0.000000571 -0.000000755 -0.000002767 27 6 -0.000000393 0.000000554 -0.000001899 28 6 0.000000315 -0.000000373 -0.000003083 29 6 -0.000000636 0.000000964 -0.000002218 30 6 -0.000000320 0.000000486 -0.000002808 31 6 -0.000000535 0.000000916 -0.000003142 32 1 0.000000534 -0.000000732 -0.000000577 33 1 0.000000559 -0.000000799 0.000000879 34 1 0.000000947 -0.000001330 0.000001086 35 1 -0.000000747 0.000001059 -0.000001301 36 1 -0.000000573 0.000000839 -0.000000886 37 1 -0.000000220 0.000000355 -0.000002075 38 1 -0.000000594 0.000000815 0.000001291 39 1 -0.000001166 0.000001611 0.000001333 40 1 0.000000450 -0.000000679 0.000001980 41 1 -0.000001463 0.000002001 0.000002256 42 1 0.000001047 -0.000001494 0.000003034 43 1 0.000001538 -0.000002107 -0.000002207 44 1 -0.000000573 0.000000730 0.000004202 45 1 0.000001061 -0.000001421 -0.000003039 46 1 -0.000000650 0.000000922 -0.000001435 47 1 0.000000590 -0.000000732 -0.000003562 48 1 -0.000001129 0.000001622 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004202 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000021 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 18 19 47 DE= -4.18D-11 DEPred=-2.34D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00230 0.00352 0.00373 0.00641 Eigenvalues --- 0.00709 0.01017 0.01237 0.01455 0.01534 Eigenvalues --- 0.01814 0.01889 0.01924 0.02046 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02168 0.02176 Eigenvalues --- 0.02184 0.02197 0.02206 0.02214 0.02223 Eigenvalues --- 0.02244 0.02250 0.02258 0.02266 0.02435 Eigenvalues --- 0.02479 0.02512 0.02782 0.03313 0.04061 Eigenvalues --- 0.04891 0.05137 0.05362 0.05617 0.05645 Eigenvalues --- 0.05680 0.05902 0.06207 0.06705 0.06792 Eigenvalues --- 0.07864 0.08524 0.08535 0.09171 0.12651 Eigenvalues --- 0.14305 0.14965 0.15619 0.15959 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16013 Eigenvalues --- 0.16070 0.16110 0.16240 0.16346 0.17183 Eigenvalues --- 0.17621 0.19701 0.20553 0.21750 0.22060 Eigenvalues --- 0.22532 0.22742 0.23171 0.23927 0.24149 Eigenvalues --- 0.24369 0.24683 0.24948 0.25000 0.25101 Eigenvalues --- 0.25288 0.25690 0.25880 0.26499 0.27394 Eigenvalues --- 0.27993 0.28730 0.30451 0.31746 0.32145 Eigenvalues --- 0.32875 0.33623 0.34225 0.34452 0.34456 Eigenvalues --- 0.34571 0.34649 0.34887 0.35231 0.35341 Eigenvalues --- 0.35363 0.35401 0.35463 0.35548 0.35556 Eigenvalues --- 0.35642 0.35908 0.35969 0.36151 0.36229 Eigenvalues --- 0.36992 0.41084 0.41733 0.42338 0.42632 Eigenvalues --- 0.43096 0.44572 0.44920 0.45483 0.46071 Eigenvalues --- 0.46544 0.46746 0.47281 0.47452 0.47739 Eigenvalues --- 0.49047 0.49119 0.49713 0.49822 0.52128 Eigenvalues --- 0.53010 0.53786 0.55171 0.56427 0.61138 Eigenvalues --- 0.63298 0.67145 1.26205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-9.24229324D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67328 0.32672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 -0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 -0.00000 0.00000 2.69959 A1 1.56206 0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 0.00000 1.85977 A3 2.09164 0.00000 -0.00000 0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 -0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 0.00000 -0.00000 1.79109 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 -0.00000 0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 -0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 -0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 -0.00000 0.00000 1.88358 A21 1.91744 0.00000 -0.00000 0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 -0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 0.00000 -0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90664 0.00000 -0.00000 0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 0.00000 -0.00000 0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 -0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 -0.00000 0.00000 -0.00000 1.89372 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 -0.00000 0.00000 2.15534 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 -0.00000 0.00000 2.05809 A44 2.09293 -0.00000 -0.00000 0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 -0.00000 0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 -0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12226 0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 0.00000 -0.00000 2.09464 A54 1.92666 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 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.670523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633115 2.627138 2 9 0 -3.562617 -1.017889 1.751499 3 9 0 -6.953653 -0.906181 -1.480708 4 8 0 -0.769904 0.275563 -1.203625 5 7 0 -2.138750 1.986178 0.764001 6 7 0 1.556316 -1.068444 0.257635 7 7 0 -1.855261 2.696687 -0.349356 8 7 0 -3.726392 3.486125 0.631547 9 7 0 8.613574 0.928084 -1.745837 10 6 0 -1.497814 -0.216161 -0.101788 11 6 0 -0.873092 -1.582561 0.305069 12 6 0 -1.381777 0.793727 1.068046 13 6 0 -2.971743 -0.418640 -0.466324 14 6 0 -0.802276 -2.536241 -0.888872 15 6 0 0.489298 -1.406000 0.914281 16 6 0 -3.934333 -0.803307 0.467787 17 6 0 -3.417788 -0.208294 -1.772193 18 6 0 2.655891 -0.964234 1.077972 19 6 0 -5.274495 -0.973797 0.158911 20 6 0 -4.752355 -0.368206 -2.134181 21 6 0 -3.260880 2.458873 1.325308 22 6 0 2.411825 -1.233724 2.402342 23 6 0 -5.660371 -0.748565 -1.155951 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836153 3.584629 -0.383360 26 6 0 5.139553 -0.645115 1.221765 27 6 0 3.982851 -0.109166 -0.832845 28 6 0 6.342449 -0.258817 0.652503 29 6 0 5.180367 0.278291 -1.413949 30 6 0 6.367815 0.206429 -0.671254 31 6 0 7.605537 0.603991 -1.263519 32 1 0 -1.531103 -2.008902 1.069146 33 1 0 -0.331257 1.063732 1.198451 34 1 0 -1.765296 0.383510 2.000840 35 1 0 -0.133750 -2.135235 -1.652112 36 1 0 -1.794005 -2.674811 -1.327442 37 1 0 -0.424508 -3.511284 -0.570401 38 1 0 -0.985365 1.225229 -1.278092 39 1 0 -2.686363 0.082967 -2.517840 40 1 0 -5.988726 -1.269230 0.918739 41 1 0 -5.088817 -0.202966 -3.151954 42 1 0 -3.686959 2.035991 2.224024 43 1 0 3.095116 -1.209372 3.239906 44 1 0 -2.900663 4.328062 -1.165773 45 1 0 5.137210 -1.017641 2.241110 46 1 0 3.057379 -0.055812 -1.396108 47 1 0 7.264101 -0.319610 1.222224 48 1 0 5.204006 0.638199 -2.437603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545741 4.266734 6.301749 0.000000 5 N 4.998346 3.467992 6.048780 2.944741 0.000000 6 N 2.562173 5.332697 8.687216 3.058256 4.820854 7 N 5.869876 4.596383 6.344621 2.787404 1.350834 8 N 7.094535 4.644056 5.845441 4.734595 2.188148 9 N 9.345255 12.817090 15.677160 9.421753 11.091948 10 C 3.815812 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593750 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110528 6.391150 2.829551 4.997042 15 C 1.749197 4.155669 7.834750 2.983080 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330629 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255106 9.944523 4.298704 5.638447 19 C 6.554624 2.338548 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883934 3.515758 5.730085 4.167410 1.340777 22 C 1.712540 6.013663 10.143842 5.040272 5.810307 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623688 11.078774 5.079777 6.603566 25 C 7.016613 5.125284 6.190747 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453824 7.752867 27 C 4.966829 8.027372 10.984629 4.782695 6.664412 28 C 6.077177 9.994714 13.481690 7.369962 8.774005 29 C 6.285542 9.388286 12.191877 5.953987 7.824948 30 C 6.759533 10.294764 13.392335 7.157879 8.808469 31 C 8.184087 11.681117 14.638914 8.382092 10.048502 32 H 2.797450 2.361093 6.092766 3.311147 4.052532 33 H 3.241727 3.883386 7.410436 2.565851 2.075255 34 H 3.293172 2.292695 6.379931 3.357240 2.058589 35 H 4.400684 4.958847 6.931885 2.533333 5.181088 36 H 4.822418 3.918323 5.456510 3.125511 5.120332 37 H 3.893453 4.632058 7.088367 3.854929 5.911120 38 H 5.145227 4.566424 6.340695 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833089 40 H 6.972802 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780645 3.092721 5.749148 4.832918 2.128638 43 H 2.449417 6.824766 11.106479 6.073581 6.613245 44 H 7.958333 6.125998 6.627459 4.578681 3.128731 45 H 4.435366 8.713593 12.651218 6.959351 8.009018 46 H 4.893292 7.393062 10.047439 3.846421 5.986280 47 H 6.780830 10.862115 14.484282 8.413336 9.692277 48 H 7.109438 9.856211 12.292657 6.110794 8.123015 6 7 8 9 10 6 N 0.000000 7 N 5.116982 0.000000 8 N 6.985049 2.255330 0.000000 9 N 7.602955 10.708623 12.824597 0.000000 10 C 3.191125 2.945122 4.383066 10.307878 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571671 2.419602 3.596771 10.384749 1.549791 13 C 4.631379 3.311416 4.125773 11.733302 1.531780 14 C 3.005306 5.365016 6.865204 10.069467 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152135 4.297591 12.858764 2.570172 17 C 5.440751 3.592335 4.418362 12.084938 2.544919 18 C 1.375819 5.982483 7.793493 6.859209 4.382318 19 C 6.832180 5.042019 4.744567 14.146508 3.860738 20 C 6.783100 4.579556 4.853629 13.434256 3.840023 21 C 6.065250 2.199277 1.324105 12.360336 3.507251 22 C 2.314948 6.420903 7.942947 7.768043 4.753039 23 C 7.360782 5.196078 4.986785 14.384179 4.326846 24 C 2.448970 6.709135 8.678072 5.391745 5.484666 25 C 6.430843 1.323535 1.353612 11.832574 4.039361 26 C 3.734748 7.909708 9.799004 4.832229 6.781625 27 C 2.827973 6.495393 8.631512 4.832498 5.530242 28 C 4.870163 8.771611 10.742746 3.509812 7.876579 29 C 4.212082 7.515454 9.685278 3.509885 6.823807 30 C 5.063464 8.597906 10.693303 2.592093 7.897531 31 C 6.457866 9.732511 11.845277 1.163531 9.213754 32 H 3.327937 4.925423 5.933473 10.929981 2.141521 33 H 2.999040 2.717505 4.209075 9.417921 2.165549 34 H 4.022442 3.298834 3.917536 11.047854 2.202771 35 H 2.764326 5.292282 7.051373 9.268677 2.819046 36 H 4.039497 5.460165 6.747510 11.021507 2.763135 37 H 3.252195 6.374545 7.830124 10.137878 3.497058 38 H 3.752270 1.945369 4.033808 9.614921 1.929741 39 H 5.198974 3.496368 4.752029 11.357763 2.709138 40 H 7.576611 5.867035 5.273901 15.005176 4.724269 41 H 7.518785 5.168988 5.457149 13.820707 4.711580 42 H 6.402822 3.227060 2.154165 12.972677 3.908190 43 H 3.358825 7.255779 8.682408 7.738199 5.766142 44 H 7.142340 2.102566 2.149661 12.019732 4.873398 45 H 4.093844 8.330750 10.071645 5.636196 7.082025 46 H 2.452240 5.727649 7.916833 5.653465 4.738223 47 H 5.836951 9.732968 11.645749 3.491018 8.861990 48 H 4.845883 7.644043 9.863183 3.491092 7.148451 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486771 17 C 3.560774 3.635429 1.395885 3.611163 4.890498 18 C 3.665164 4.403781 5.861125 4.277686 2.217222 19 C 4.445707 4.370804 2.449854 4.851786 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402002 5.991535 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527325 6.982493 5.318023 3.578016 25 C 5.570223 3.465677 4.006423 6.469718 6.135868 26 C 6.153945 6.679943 8.288188 6.583045 4.722114 27 C 5.200569 5.762624 6.971118 5.365750 4.115718 28 C 7.344183 7.806675 9.382509 7.655690 5.970253 29 C 6.562176 7.034749 8.236540 6.632444 5.501238 30 C 7.522262 7.964061 9.362695 7.679831 6.298477 31 C 8.895427 9.286765 10.656460 8.982914 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861094 4.219335 3.076711 35 H 2.163939 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479470 41 H 5.623756 5.704730 3.426533 5.379604 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568110 43 H 4.949668 5.363950 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798485 7.183214 6.978390 45 H 6.339646 6.866900 8.569954 6.883344 4.849163 46 H 4.546819 5.147803 6.111174 4.615924 3.708900 47 H 8.285537 8.718629 10.374657 8.627666 6.868262 48 H 7.027457 7.462325 8.476186 6.967860 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090587 6.840103 4.147089 4.710089 22 C 6.648420 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880784 7.709655 1.467740 9.232263 9.085485 25 C 4.602655 4.080859 7.279436 5.197963 4.728859 26 C 9.106532 9.076491 2.508205 10.473304 10.449349 27 C 8.053278 7.460675 2.478545 9.350381 8.835406 28 C 10.292854 10.057034 3.777479 11.649387 11.439941 29 C 9.369554 8.619360 3.758526 10.646396 9.979762 30 C 10.413993 9.856069 4.267157 11.731390 11.230697 31 C 11.753574 11.064911 5.695692 13.054040 12.426613 32 H 2.755106 3.856809 4.315359 3.989105 4.830078 33 H 4.123331 4.468718 3.612508 5.446813 5.718653 34 H 2.909211 4.161339 4.713278 4.189208 5.156162 35 H 4.551092 3.809519 4.075131 5.572792 4.968531 36 H 3.362495 2.986333 5.339819 4.149277 3.837068 37 H 4.553003 4.616684 4.323593 5.522056 5.572666 38 H 3.982394 2.866322 4.858346 5.029645 4.178772 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404480 1.084606 42 H 3.347713 4.591188 7.109608 3.980426 5.090107 43 H 7.567212 8.278962 2.219678 8.921795 9.548360 44 H 5.483424 4.605832 7.994878 5.958153 5.140186 45 H 9.245729 9.484178 2.740928 10.617960 10.833671 46 H 7.274400 6.487872 2.665989 8.525310 7.850751 47 H 11.234237 11.094219 4.655314 12.600595 12.476500 48 H 9.696828 8.688766 4.628169 10.915100 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859912 2.536360 9.745297 0.000000 25 C 2.089800 7.649701 5.229691 8.000091 0.000000 26 C 8.956157 3.029971 11.059050 1.403609 9.169463 27 C 7.982737 3.768181 9.669796 1.403615 7.768203 28 C 10.003121 4.411596 12.148170 2.425137 10.004590 29 C 9.138551 4.951272 10.892318 2.425992 8.732615 30 C 10.088188 5.212571 12.075769 2.799652 9.808575 31 C 11.323499 6.617430 13.335115 4.228213 10.894391 32 H 4.797787 4.233792 4.856991 5.688928 5.924568 33 H 3.247338 3.775203 6.101400 4.630887 3.889929 34 H 2.645798 4.497220 5.139896 5.981295 4.132591 35 H 6.304744 4.871475 5.719490 4.864050 6.452097 36 H 5.961838 5.803192 4.323033 6.375247 6.415446 37 H 6.876153 4.697794 5.948927 5.370462 7.496865 38 H 3.671177 5.579690 5.076067 5.536370 3.129334 39 H 4.554644 7.206482 3.375042 7.309910 4.103666 40 H 4.637369 8.530627 2.164082 9.965341 5.932464 41 H 5.520200 9.390010 2.146713 9.746080 5.204371 42 H 1.080769 6.922283 4.803368 8.247431 3.149698 43 H 7.584221 1.081200 9.807877 2.945859 8.443368 44 H 3.135141 8.478646 5.778255 8.578745 1.081214 45 H 9.135248 2.738688 11.322552 2.164548 9.573048 46 H 7.324625 4.028950 8.748528 2.148134 7.000870 47 H 10.886038 5.076698 13.148448 3.409854 10.946968 48 H 9.440797 5.892830 11.027259 3.411061 8.805993 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512712 8.386274 33 H 5.731533 4.910538 6.825361 6.149760 7.007734 34 H 7.024384 6.427573 8.244157 7.740419 8.562648 35 H 6.187677 4.660746 7.125541 5.841375 6.979672 36 H 7.661094 6.340286 8.715451 7.574309 8.680290 37 H 6.510420 5.573876 7.606953 6.818143 7.743851 38 H 6.874743 5.163528 7.721816 6.239503 7.448185 39 H 8.704005 6.881463 9.575350 7.946204 9.241389 40 H 11.149885 10.190493 12.375366 11.514551 12.545508 41 H 11.133035 9.363879 12.047856 10.426332 11.729275 42 H 9.279017 8.530658 10.407922 9.744425 10.622072 43 H 2.927627 4.311128 4.259504 5.312229 5.292658 44 H 9.750790 8.196499 10.477628 9.042415 10.155643 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322581 3.301125 0.000000 34 H 9.925581 2.578087 1.778482 0.000000 35 H 8.218937 3.061666 4.289301 4.727587 0.000000 36 H 9.955201 2.501238 4.743044 4.520134 1.775669 37 H 9.049726 2.483912 4.905945 4.855760 1.774302 38 H 8.613347 4.033232 2.566555 3.473929 3.486812 39 H 10.381136 4.310105 4.507687 4.621381 3.490808 40 H 13.895150 4.521078 6.126002 4.662602 6.452905 41 H 12.859393 5.808306 6.570001 6.159629 5.525928 42 H 11.905210 4.726798 3.641129 2.544267 6.711844 43 H 6.626690 5.172364 4.590705 5.262714 5.934192 44 H 11.147129 6.857672 4.779880 5.184206 7.047449 45 H 4.583094 6.842696 5.943348 7.047378 6.647496 46 H 4.597680 5.562931 4.412252 5.915273 3.817439 47 H 2.673675 8.957274 7.720341 9.090139 8.141652 48 H 2.673386 8.041525 6.636347 8.266548 6.066348 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133478 4.671953 2.394813 0.000000 40 H 4.961519 6.181008 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731745 2.501129 4.303173 42 H 6.195792 7.016028 4.496750 5.225013 4.233957 43 H 6.849211 5.674944 6.556670 8.261191 9.375905 44 H 7.091619 8.242642 3.648089 4.460363 6.723913 45 H 7.970102 6.712344 7.409532 9.223190 11.207070 46 H 5.513602 4.974497 4.242496 5.853897 9.416099 47 H 9.700364 8.515574 8.757385 10.637757 13.290271 48 H 7.821807 7.237737 6.324348 7.910287 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432904 7.586893 0.000000 44 H 5.409543 4.166842 9.274834 0.000000 45 H 11.589670 9.337607 2.281337 10.236737 0.000000 46 H 8.334576 7.935180 4.777526 7.400653 4.298856 47 H 13.105023 11.246251 4.716265 11.429165 2.459480 48 H 10.351815 10.135770 6.332065 8.995460 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932827139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390230509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001283 -0.000001726 -0.000001455 2 9 0.000000841 -0.000001194 0.000001050 3 9 -0.000000697 0.000000886 0.000002665 4 8 -0.000000558 0.000000770 0.000000543 5 7 0.000000049 -0.000000545 0.000002606 6 7 0.000000036 -0.000000156 -0.000001480 7 7 0.000000013 0.000000192 0.000002464 8 7 0.000000324 -0.000000668 0.000004262 9 7 -0.000000806 0.000001226 -0.000003380 10 6 -0.000000085 -0.000000025 0.000000603 11 6 0.000000123 -0.000000184 -0.000000609 12 6 0.000000542 -0.000000801 0.000001178 13 6 -0.000000274 0.000000262 0.000001146 14 6 -0.000000369 0.000000575 -0.000001277 15 6 0.000000493 -0.000000633 -0.000001076 16 6 0.000000240 -0.000000327 0.000001161 17 6 -0.000000729 0.000001097 0.000001611 18 6 0.000000472 -0.000000722 -0.000001873 19 6 0.000000160 -0.000000167 0.000001903 20 6 -0.000000958 0.000001346 0.000001956 21 6 0.000000622 -0.000000835 0.000003096 22 6 0.000001096 -0.000001600 -0.000001726 23 6 -0.000000559 0.000000670 0.000002233 24 6 0.000000383 -0.000000277 -0.000002170 25 6 -0.000000299 0.000000307 0.000003641 26 6 0.000000642 -0.000000780 -0.000002748 27 6 -0.000000390 0.000000607 -0.000001986 28 6 0.000000300 -0.000000355 -0.000003192 29 6 -0.000000489 0.000000981 -0.000002143 30 6 -0.000000240 0.000000535 -0.000002878 31 6 -0.000000778 0.000000822 -0.000003024 32 1 0.000000548 -0.000000729 -0.000000585 33 1 0.000000560 -0.000000781 0.000000881 34 1 0.000000951 -0.000001322 0.000001073 35 1 -0.000000753 0.000001050 -0.000001293 36 1 -0.000000560 0.000000839 -0.000000877 37 1 -0.000000220 0.000000356 -0.000002073 38 1 -0.000000577 0.000000820 0.000001286 39 1 -0.000001171 0.000001599 0.000001325 40 1 0.000000445 -0.000000671 0.000001974 41 1 -0.000001474 0.000001998 0.000002236 42 1 0.000001084 -0.000001452 0.000002973 43 1 0.000001548 -0.000002096 -0.000002213 44 1 -0.000000560 0.000000728 0.000004182 45 1 0.000001051 -0.000001447 -0.000003051 46 1 -0.000000674 0.000000941 -0.000001423 47 1 0.000000573 -0.000000761 -0.000003564 48 1 -0.000001159 0.000001645 -0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004262 RMS 0.000001457 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 0.000000044 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 18 19 48 DE= 5.37D-11 DEPred=-4.67D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00278 0.00328 0.00373 0.00629 Eigenvalues --- 0.00713 0.01012 0.01196 0.01454 0.01534 Eigenvalues --- 0.01817 0.01890 0.01923 0.02046 0.02060 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02173 Eigenvalues --- 0.02184 0.02197 0.02207 0.02212 0.02222 Eigenvalues --- 0.02244 0.02250 0.02258 0.02266 0.02432 Eigenvalues --- 0.02478 0.02511 0.02782 0.03314 0.04054 Eigenvalues --- 0.04894 0.05105 0.05346 0.05613 0.05645 Eigenvalues --- 0.05680 0.05904 0.06197 0.06699 0.06814 Eigenvalues --- 0.07868 0.08492 0.08530 0.09161 0.12539 Eigenvalues --- 0.13909 0.14924 0.15489 0.15958 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16005 0.16015 Eigenvalues --- 0.16072 0.16112 0.16223 0.16336 0.17175 Eigenvalues --- 0.17583 0.19752 0.20544 0.21611 0.22050 Eigenvalues --- 0.22504 0.22736 0.23101 0.23888 0.24134 Eigenvalues --- 0.24331 0.24664 0.24944 0.25000 0.25108 Eigenvalues --- 0.25283 0.25684 0.25855 0.26481 0.27375 Eigenvalues --- 0.28004 0.28714 0.30466 0.31682 0.32077 Eigenvalues --- 0.32802 0.33639 0.34222 0.34450 0.34452 Eigenvalues --- 0.34550 0.34646 0.34893 0.35195 0.35339 Eigenvalues --- 0.35361 0.35380 0.35461 0.35546 0.35554 Eigenvalues --- 0.35646 0.35907 0.35957 0.36147 0.36224 Eigenvalues --- 0.37054 0.40851 0.41693 0.42324 0.42519 Eigenvalues --- 0.43094 0.44445 0.44931 0.45463 0.46025 Eigenvalues --- 0.46509 0.46547 0.47237 0.47439 0.47723 Eigenvalues --- 0.48810 0.49095 0.49612 0.49714 0.52158 Eigenvalues --- 0.53024 0.53779 0.54978 0.56406 0.61044 Eigenvalues --- 0.63270 0.66950 1.26163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.61351814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46689698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 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0.00000 2.10888 A59 2.25273 0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 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0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.537150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633144 2.627135 2 9 0 -3.562609 -1.017861 1.751513 3 9 0 -6.953665 -0.906171 -1.480673 4 8 0 -0.769906 0.275532 -1.203647 5 7 0 -2.138725 1.986180 0.763971 6 7 0 1.556309 -1.068451 0.257636 7 7 0 -1.855238 2.696674 -0.349396 8 7 0 -3.726355 3.486139 0.631513 9 7 0 8.613556 0.928150 -1.745808 10 6 0 -1.497812 -0.216174 -0.101799 11 6 0 -0.873097 -1.582573 0.305071 12 6 0 -1.381759 0.793726 1.068023 13 6 0 -2.971745 -0.418646 -0.466321 14 6 0 -0.802287 -2.536265 -0.888862 15 6 0 0.489294 -1.406015 0.914281 16 6 0 -3.934332 -0.803294 0.467800 17 6 0 -3.417797 -0.208315 -1.772190 18 6 0 2.655885 -0.964247 1.077973 19 6 0 -5.274497 -0.973778 0.158935 20 6 0 -4.752367 -0.368222 -2.134169 21 6 0 -3.260846 2.458891 1.325282 22 6 0 2.411823 -1.233748 2.402341 23 6 0 -5.660380 -0.748561 -1.155927 24 6 0 3.943016 -0.572129 0.491628 25 6 0 -2.836123 3.584624 -0.383402 26 6 0 5.139554 -0.645175 1.221750 27 6 0 3.982832 -0.109092 -0.832814 28 6 0 6.342447 -0.258861 0.652493 29 6 0 5.180345 0.278382 -1.413913 30 6 0 6.367802 0.206461 -0.671237 31 6 0 7.605521 0.604042 -1.263495 32 1 0 -1.531111 -2.008904 1.069151 33 1 0 -0.331236 1.063724 1.198417 34 1 0 -1.765274 0.383522 2.000826 35 1 0 -0.133757 -2.135270 -1.652105 36 1 0 -1.794017 -2.674831 -1.327433 37 1 0 -0.424527 -3.511307 -0.570382 38 1 0 -0.985359 1.225200 -1.278121 39 1 0 -2.686374 0.082930 -2.517846 40 1 0 -5.988725 -1.269195 0.918773 41 1 0 -5.088835 -0.202994 -3.151941 42 1 0 -3.686921 2.036023 2.224006 43 1 0 3.095115 -1.209398 3.239904 44 1 0 -2.900632 4.328049 -1.165823 45 1 0 5.137219 -1.017763 2.241072 46 1 0 3.057353 -0.055693 -1.396062 47 1 0 7.264107 -0.319700 1.222198 48 1 0 5.203976 0.638349 -2.437546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770985 4.686018 0.000000 4 O 4.545757 4.266734 6.301749 0.000000 5 N 4.998363 3.467989 6.048783 2.944741 0.000000 6 N 2.562173 5.332687 8.687216 3.058254 4.820832 7 N 5.869896 4.596380 6.344623 2.787403 1.350834 8 N 7.094550 4.644054 5.845447 4.734595 2.188148 9 N 9.345252 12.817067 15.677161 9.421742 11.091887 10 C 3.815822 2.888053 5.669543 1.409145 2.451671 11 C 2.840292 3.105570 6.373359 2.395712 3.814237 12 C 3.593766 2.916353 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952730 4.110536 6.391158 2.829548 4.997042 15 C 1.749197 4.155663 7.834748 2.983086 4.293724 16 C 5.234935 1.353564 3.594927 3.737805 3.330629 17 C 6.233202 3.618400 3.615847 2.751122 3.589422 18 C 2.536747 6.255094 9.944521 4.298708 5.638431 19 C 6.554619 2.338548 2.347869 4.869163 4.354364 20 C 7.394289 4.115346 2.358422 4.140083 4.557801 21 C 5.883947 3.515756 5.730090 4.167411 1.340776 22 C 1.712540 6.013652 10.143839 5.040285 5.810308 23 C 7.505849 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623673 11.078773 5.079776 6.603536 25 C 7.016631 5.125282 6.190751 3.986494 2.087547 26 C 4.702805 8.726235 12.394239 6.453834 7.752866 27 C 4.966827 8.027346 10.984626 4.782674 6.664334 28 C 6.077176 9.994702 13.481692 7.369967 8.773991 29 C 6.285539 9.388259 12.191875 5.953966 7.824866 30 C 6.759531 10.294744 13.392335 7.157871 8.808418 31 C 8.184084 11.681095 14.638914 8.382082 10.048446 32 H 2.797447 2.361094 6.092760 3.311147 4.052533 33 H 3.241751 3.883385 7.410437 2.565851 2.075255 34 H 3.293182 2.292694 6.379933 3.357240 2.058589 35 H 4.400676 4.958855 6.931899 2.533331 5.181087 36 H 4.822411 3.918338 5.456520 3.125503 5.120333 37 H 3.893438 4.632065 7.088371 3.854927 5.911120 38 H 5.145245 4.566423 6.340698 0.976644 2.465661 39 H 6.426919 4.495215 4.501535 2.331751 3.833093 40 H 6.972794 2.577337 2.611558 5.841825 5.044198 41 H 8.346998 5.199734 2.600997 4.762140 5.369357 42 H 5.780654 3.092719 5.749154 4.832919 2.128637 43 H 2.449418 6.824755 11.106474 6.073595 6.613248 44 H 7.958353 6.125995 6.627463 4.578680 3.128731 45 H 4.435367 8.713591 12.651217 6.959370 8.009048 46 H 4.893289 7.393030 10.047435 3.846381 5.986168 47 H 6.780830 10.862107 14.484285 8.413346 9.692280 48 H 7.109435 9.856178 12.292655 6.110762 8.122907 6 7 8 9 10 6 N 0.000000 7 N 5.116963 0.000000 8 N 6.985028 2.255330 0.000000 9 N 7.602955 10.708562 12.824522 0.000000 10 C 3.191117 2.945122 4.383067 10.307861 0.000000 11 C 2.483664 4.439018 5.825761 10.025289 1.556553 12 C 3.571649 2.419601 3.596771 10.384702 1.549791 13 C 4.631375 3.311417 4.125776 11.733292 1.531780 14 C 3.005314 5.365014 6.865207 10.069490 2.546771 15 C 1.297557 4.891397 6.464118 8.861604 2.529175 16 C 5.501056 4.152134 4.297592 12.858750 2.570172 17 C 5.440750 3.592338 4.418369 12.084937 2.544919 18 C 1.375819 5.982471 7.793475 6.859209 4.382314 19 C 6.832176 5.042019 4.744570 14.146498 3.860738 20 C 6.783100 4.579559 4.853638 13.434259 3.840023 21 C 6.065228 2.199277 1.324105 12.360266 3.507252 22 C 2.314948 6.420910 7.942946 7.768040 4.753043 23 C 7.360781 5.196080 4.986791 14.384177 4.326846 24 C 2.448970 6.709109 8.678038 5.391744 5.484657 25 C 6.430824 1.323535 1.353612 11.832504 4.039361 26 C 3.734745 7.909714 9.799004 4.832229 6.781626 27 C 2.827979 6.495312 8.631425 4.832498 5.530218 28 C 4.870161 8.771603 10.742730 3.509811 7.876576 29 C 4.212086 7.515368 9.685183 3.509884 6.823783 30 C 5.063465 8.597856 10.693243 2.592093 7.897517 31 C 6.457866 9.732454 11.845208 1.163531 9.213738 32 H 3.327938 4.925424 5.933475 10.929983 2.141521 33 H 2.999012 2.717505 4.209074 9.417863 2.165549 34 H 4.022418 3.298834 3.917536 11.047804 2.202771 35 H 2.764332 5.292280 7.051376 9.268700 2.819046 36 H 4.039503 5.460162 6.747514 11.021528 2.763134 37 H 3.252210 6.374543 7.830126 10.137916 3.497058 38 H 3.752261 1.945368 4.033808 9.614891 1.929741 39 H 5.198975 3.496373 4.752037 11.357766 2.709138 40 H 7.576605 5.867034 5.273902 15.005163 4.724270 41 H 7.518788 5.168992 5.457158 13.820717 4.711580 42 H 6.402799 3.227060 2.154165 12.972607 3.908191 43 H 3.358826 7.255789 8.682409 7.738192 5.766147 44 H 7.142323 2.102566 2.149662 12.019660 4.873399 45 H 4.093836 8.330787 10.071681 5.636196 7.082035 46 H 2.452250 5.727529 7.916712 5.653465 4.738185 47 H 5.836948 9.732979 11.645753 3.491017 8.861992 48 H 4.845889 7.643924 9.863054 3.491092 7.148418 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060947 0.000000 15 C 1.502804 2.891943 3.854834 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827979 4.486767 17 C 3.560772 3.635430 1.395885 3.611165 4.890498 18 C 3.665163 4.403764 5.861122 4.277690 2.217222 19 C 4.445707 4.370804 2.449854 4.851794 5.829122 20 C 4.740598 4.792198 2.440261 4.674862 6.151835 21 C 4.803707 2.523871 3.402005 5.991538 5.400923 22 C 3.912917 4.503589 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795203 5.183461 6.522000 24 C 4.924505 5.527297 6.982488 5.318033 3.578016 25 C 5.570223 3.465677 4.006425 6.469718 6.135866 26 C 6.153941 6.679939 8.288189 6.583037 4.722111 27 C 5.200575 5.762560 6.971103 5.365787 4.115721 28 C 7.344182 7.806661 9.382508 7.655689 5.970252 29 C 6.562181 7.034685 8.236525 6.632481 5.501240 30 C 7.522264 7.964019 9.362686 7.679850 6.298477 31 C 8.895429 9.286719 10.656450 8.982935 7.708679 32 H 1.094787 2.806607 2.638565 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187905 2.617941 34 H 2.745377 1.088793 2.861094 4.219336 3.076702 35 H 2.163939 4.187556 3.522365 1.090994 2.739770 36 H 2.169375 4.235452 2.686806 1.093194 3.442191 37 H 2.165098 4.704676 4.007955 1.093088 2.733413 38 H 3.225320 2.418201 2.703142 3.785981 3.728876 39 H 3.745762 3.881458 2.131143 3.614354 4.907272 40 H 5.161830 5.049957 3.426965 5.636679 6.479465 41 H 5.623754 5.704732 3.426533 5.379607 7.006921 42 H 4.969321 2.862406 3.711434 6.238339 5.568103 43 H 4.949668 5.363951 7.153194 5.830697 3.498211 44 H 6.419492 4.448424 4.798487 7.183214 6.978389 45 H 6.339638 6.866921 8.569959 6.883317 4.849156 46 H 4.546829 5.147712 6.111151 4.615984 3.708906 47 H 8.285534 8.718628 10.374659 8.627656 6.868259 48 H 7.027465 7.462242 8.476165 6.967911 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620361 6.751628 0.000000 19 C 1.385823 2.786129 7.983463 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439580 4.090593 6.840084 4.147092 4.710095 22 C 6.648414 7.243113 1.373371 8.011240 8.523771 23 C 2.370385 2.387640 8.613773 1.388702 1.387840 24 C 7.880775 7.709656 1.467740 9.232256 9.085487 25 C 4.602655 4.080865 7.279423 5.197964 4.728865 26 C 9.106528 9.076496 2.508204 10.473300 10.449354 27 C 8.053260 7.460669 2.478545 9.350369 8.835405 28 C 10.292848 10.057038 3.777478 11.649382 11.439946 29 C 9.369536 8.619355 3.758526 10.646384 9.979762 30 C 10.413980 9.856069 4.267156 11.731381 11.230699 31 C 11.753561 11.064910 5.695691 13.054030 12.426616 32 H 2.755103 3.856803 4.315359 3.989100 4.830071 33 H 4.123331 4.468719 3.612488 5.446813 5.718654 34 H 2.909212 4.161340 4.713256 4.189209 5.156164 35 H 4.551101 3.809527 4.075134 5.572804 4.968542 36 H 3.362508 2.986331 5.339822 4.149291 3.837070 37 H 4.553009 4.616684 4.323601 5.522062 5.572667 38 H 3.982395 2.866326 4.858345 5.029647 4.178775 39 H 3.355127 1.084346 6.524280 3.870423 2.149203 40 H 2.154292 3.869938 8.651453 1.083857 3.414789 41 H 3.846526 2.167050 8.857334 3.404480 1.084606 42 H 3.347715 4.591194 7.109585 3.980429 5.090113 43 H 7.567206 8.278966 2.219677 8.921787 9.548362 44 H 5.483424 4.605837 7.994867 5.958153 5.140192 45 H 9.245730 9.484185 2.740926 10.617959 10.833676 46 H 7.274376 6.487860 2.665989 8.525293 7.850745 47 H 11.234234 11.094226 4.655314 12.600593 12.476506 48 H 9.696806 8.688758 4.628169 10.915085 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853817 0.000000 23 C 4.711890 8.834994 0.000000 24 C 7.859878 2.536359 9.745295 0.000000 25 C 2.089800 7.649706 5.229695 8.000062 0.000000 26 C 8.956153 3.029973 11.059051 1.403609 9.169468 27 C 7.982655 3.768176 9.669791 1.403615 7.768118 28 C 10.003103 4.411597 12.148171 2.425137 10.004579 29 C 9.138463 4.951267 10.892313 2.425992 8.732522 30 C 10.088132 5.212568 12.075767 2.799651 9.808520 31 C 11.323435 6.617427 13.335113 4.228213 10.894327 32 H 4.797789 4.233791 4.856985 5.688929 5.924569 33 H 3.247337 3.775207 6.101400 4.630853 3.889928 34 H 2.645799 4.497211 5.139898 5.981263 4.132592 35 H 6.304746 4.871472 5.719503 4.864059 6.452098 36 H 5.961844 5.803190 4.323042 6.375255 6.415446 37 H 6.876155 4.697790 5.948931 5.370481 7.496865 38 H 3.671177 5.579702 5.076070 5.536359 3.129334 39 H 4.554650 7.206490 3.375042 7.309914 4.103673 40 H 4.637370 8.530617 2.164082 9.965332 5.932463 41 H 5.520208 9.390014 2.146713 9.746085 5.204379 42 H 1.080769 6.922274 4.803373 8.247395 3.149698 43 H 7.584218 1.081200 9.807874 2.945856 8.443375 44 H 3.135141 8.478653 5.778259 8.578718 1.081214 45 H 9.135277 2.738693 11.322553 2.164547 9.573087 46 H 7.324513 4.028944 8.748519 2.148134 7.000746 47 H 10.886038 5.076700 13.148451 3.409854 10.946978 48 H 9.440681 5.892824 11.027252 3.411061 8.805863 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810346 6.134356 8.076458 7.512717 8.386276 33 H 5.731529 4.910457 6.825344 6.149680 7.007683 34 H 7.024373 6.427511 8.244137 7.740356 8.562604 35 H 6.187667 4.660787 7.125539 5.841415 6.979690 36 H 7.661086 6.340319 8.715450 7.574343 8.680307 37 H 6.510410 5.573934 7.606955 6.818202 7.743882 38 H 6.874752 5.163483 7.721817 6.239456 7.448162 39 H 8.704015 6.881462 9.575359 7.946203 9.241393 40 H 11.149879 10.190478 12.375359 11.514536 12.545496 41 H 11.133042 9.363883 12.047865 10.426338 11.729283 42 H 9.279009 8.530579 10.407900 9.744340 10.622015 43 H 2.927631 4.311119 4.259505 5.312220 5.292652 44 H 9.750798 8.196413 10.477620 9.042319 10.155588 45 H 1.085285 3.406915 2.133563 3.878242 3.390370 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322526 3.301129 0.000000 34 H 9.925533 2.578091 1.778482 0.000000 35 H 8.218958 3.061666 4.289293 4.727585 0.000000 36 H 9.955220 2.501238 4.743041 4.520138 1.775669 37 H 9.049761 2.483911 4.905942 4.855760 1.774303 38 H 8.613320 4.033232 2.566553 3.473929 3.486810 39 H 10.381140 4.310099 4.507688 4.621382 3.490813 40 H 13.895138 4.521074 6.126002 4.662602 6.452918 41 H 12.859402 5.808298 6.570003 6.159632 5.525938 42 H 11.905145 4.726800 3.641128 2.544268 6.711847 43 H 6.626683 5.172363 4.590712 5.262707 5.934189 44 H 11.147064 6.857672 4.779879 5.184206 7.047450 45 H 4.583095 6.842687 5.943376 7.047391 6.647467 46 H 4.597680 5.562941 4.412137 5.915191 3.817509 47 H 2.673674 8.957270 7.720341 9.090132 8.141640 48 H 2.673386 8.041534 6.636245 8.266469 6.066405 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983290 4.821817 0.000000 39 H 3.133470 4.671949 2.394817 0.000000 40 H 4.961535 6.181016 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731749 2.501129 4.303173 42 H 6.195801 7.016031 4.496751 5.225019 4.233958 43 H 6.849209 5.674940 6.556682 8.261199 9.375894 44 H 7.091617 8.242642 3.648089 4.460370 6.723912 45 H 7.970076 6.712305 7.409558 9.223201 11.207066 46 H 5.513654 4.974586 4.242418 5.853889 9.416081 47 H 9.700354 8.515562 8.757397 10.637769 13.290266 48 H 7.821855 7.237817 6.324281 7.910282 11.839770 41 42 43 44 45 41 H 0.000000 42 H 5.989938 0.000000 43 H 10.432908 7.586885 0.000000 44 H 5.409551 4.166842 9.274844 0.000000 45 H 11.589676 9.337631 2.281354 10.236781 0.000000 46 H 8.334577 7.935074 4.777514 7.400526 4.298856 47 H 13.105033 11.246247 4.716269 11.429179 2.459482 48 H 10.351820 10.135660 6.332053 8.995323 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628067 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1940826269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1398229540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 4.28D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001181 -0.000001749 -0.000001352 2 9 0.000000832 -0.000001212 0.000001039 3 9 -0.000000582 0.000000891 0.000002700 4 8 -0.000000503 0.000000726 0.000000616 5 7 0.000000788 -0.000000648 0.000001978 6 7 0.000000266 -0.000000155 -0.000001241 7 7 -0.000000434 0.000000235 0.000002915 8 7 0.000000199 -0.000000166 0.000003770 9 7 -0.000000815 0.000001211 -0.000003390 10 6 0.000000042 0.000000137 0.000000607 11 6 0.000000224 -0.000000226 -0.000000647 12 6 0.000000485 -0.000000614 0.000001210 13 6 -0.000000076 0.000000287 0.000001074 14 6 -0.000000381 0.000000502 -0.000001272 15 6 0.000000418 -0.000000594 -0.000001133 16 6 0.000000170 -0.000000413 0.000001580 17 6 -0.000000958 0.000001137 0.000001271 18 6 0.000000559 -0.000000705 -0.000001821 19 6 0.000000038 -0.000000184 0.000001824 20 6 -0.000001005 0.000001318 0.000002070 21 6 0.000000583 -0.000000936 0.000003127 22 6 0.000001210 -0.000001499 -0.000002140 23 6 -0.000000520 0.000000720 0.000002019 24 6 0.000000066 -0.000000329 -0.000002178 25 6 -0.000000154 0.000000058 0.000003817 26 6 0.000000586 -0.000000726 -0.000002813 27 6 -0.000000350 0.000000561 -0.000001925 28 6 0.000000308 -0.000000407 -0.000002976 29 6 -0.000000829 0.000000910 -0.000002209 30 6 -0.000000339 0.000000478 -0.000002792 31 6 -0.000000439 0.000000930 -0.000003157 32 1 0.000000521 -0.000000737 -0.000000553 33 1 0.000000550 -0.000000851 0.000000882 34 1 0.000000902 -0.000001381 0.000001123 35 1 -0.000000720 0.000001086 -0.000001321 36 1 -0.000000604 0.000000835 -0.000000897 37 1 -0.000000227 0.000000356 -0.000002079 38 1 -0.000000666 0.000000817 0.000001287 39 1 -0.000001147 0.000001624 0.000001349 40 1 0.000000449 -0.000000687 0.000002004 41 1 -0.000001437 0.000001999 0.000002304 42 1 0.000000932 -0.000001584 0.000003256 43 1 0.000001520 -0.000002119 -0.000002194 44 1 -0.000000596 0.000000699 0.000004270 45 1 0.000001081 -0.000001409 -0.000003000 46 1 -0.000000590 0.000000914 -0.000001428 47 1 0.000000584 -0.000000725 -0.000003553 48 1 -0.000001119 0.000001628 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004270 RMS 0.000001456 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 0.000000061 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= -2.27D-12 DEPred=-1.54D-11 R= 1.48D-01 Trust test= 1.48D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00223 0.00358 0.00373 0.00650 Eigenvalues --- 0.00709 0.01021 0.01253 0.01448 0.01536 Eigenvalues --- 0.01815 0.01892 0.01928 0.02046 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02168 0.02176 Eigenvalues --- 0.02184 0.02197 0.02207 0.02216 0.02223 Eigenvalues --- 0.02244 0.02251 0.02259 0.02266 0.02435 Eigenvalues --- 0.02478 0.02511 0.02782 0.03313 0.04064 Eigenvalues --- 0.04890 0.05126 0.05377 0.05621 0.05645 Eigenvalues --- 0.05679 0.05899 0.06205 0.06706 0.06807 Eigenvalues --- 0.07862 0.08528 0.08542 0.09175 0.12647 Eigenvalues --- 0.14384 0.14965 0.15570 0.15960 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16016 Eigenvalues --- 0.16071 0.16112 0.16243 0.16354 0.17163 Eigenvalues --- 0.17619 0.19774 0.20551 0.21696 0.22059 Eigenvalues --- 0.22534 0.22748 0.23160 0.23971 0.24159 Eigenvalues --- 0.24372 0.24689 0.24950 0.25001 0.25118 Eigenvalues --- 0.25280 0.25707 0.25881 0.26473 0.27408 Eigenvalues --- 0.27996 0.28722 0.30503 0.31744 0.32142 Eigenvalues --- 0.32880 0.33642 0.34235 0.34452 0.34458 Eigenvalues --- 0.34583 0.34647 0.34887 0.35214 0.35342 Eigenvalues --- 0.35363 0.35401 0.35464 0.35551 0.35561 Eigenvalues --- 0.35657 0.35912 0.35979 0.36178 0.36250 Eigenvalues --- 0.37132 0.41206 0.41798 0.42323 0.42605 Eigenvalues --- 0.43108 0.44531 0.44867 0.45475 0.46058 Eigenvalues --- 0.46544 0.46747 0.47256 0.47445 0.47881 Eigenvalues --- 0.49073 0.49106 0.49731 0.49817 0.52287 Eigenvalues --- 0.52831 0.53766 0.55224 0.56478 0.61110 Eigenvalues --- 0.63289 0.67220 1.26241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.20573842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41412 0.58588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 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1.92666 A55 2.14138 0.00000 -0.00000 0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 0.00000 0.00000 -0.00000 0.00000 1.92152 A58 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A59 2.25272 -0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 -0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 0.00000 2.08284 A65 2.07581 0.00000 -0.00000 0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 0.00000 2.12246 A68 2.15720 -0.00000 -0.00000 0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A71 2.07534 -0.00000 -0.00000 0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 -0.00000 0.00000 2.10858 A73 2.07374 0.00000 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-2.98963 D43 1.21246 -0.00000 -0.00000 -0.00000 -0.00000 1.21246 D44 -0.89780 0.00000 -0.00000 -0.00000 -0.00000 -0.89780 D45 -0.88602 0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.96712 -0.00000 -0.00000 -0.00000 -0.00000 -2.96712 D47 1.20580 -0.00000 -0.00000 -0.00000 -0.00000 1.20580 D48 -3.05703 -0.00000 -0.00000 0.00000 -0.00000 -3.05703 D49 0.07323 -0.00000 -0.00000 0.00000 -0.00000 0.07323 D50 1.15574 -0.00000 -0.00000 0.00000 -0.00000 1.15573 D51 -1.99719 -0.00000 -0.00000 0.00000 -0.00000 -1.99719 D52 -0.95578 0.00000 -0.00000 0.00000 -0.00000 -0.95578 D53 2.17448 -0.00000 -0.00000 0.00000 -0.00000 2.17448 D54 1.11578 -0.00000 -0.00000 0.00000 -0.00000 1.11578 D55 -0.98277 -0.00000 -0.00000 0.00000 -0.00000 -0.98277 D56 -3.07506 -0.00000 -0.00000 0.00000 -0.00000 -3.07506 D57 -1.05355 0.00000 -0.00000 0.00000 -0.00000 -1.05355 D58 3.13109 0.00000 -0.00000 0.00000 -0.00000 3.13108 D59 1.03879 0.00000 -0.00000 0.00000 -0.00000 1.03879 D60 -3.12176 -0.00000 -0.00000 0.00000 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0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13171 -0.00000 -0.00000 0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 -0.00000 -0.00000 0.02247 D103 0.00785 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13343 D106 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.179488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633131 2.627136 2 9 0 -3.562613 -1.017876 1.751505 3 9 0 -6.953659 -0.906174 -1.480691 4 8 0 -0.769905 0.275548 -1.203636 5 7 0 -2.138737 1.986178 0.763987 6 7 0 1.556312 -1.068448 0.257635 7 7 0 -1.855250 2.696680 -0.349374 8 7 0 -3.726373 3.486132 0.631533 9 7 0 8.613564 0.928117 -1.745823 10 6 0 -1.497813 -0.216168 -0.101794 11 6 0 -0.873095 -1.582567 0.305069 12 6 0 -1.381768 0.793726 1.068035 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802281 -2.536253 -0.888869 15 6 0 0.489296 -1.406008 0.914280 16 6 0 -3.934333 -0.803301 0.467793 17 6 0 -3.417792 -0.208303 -1.772192 18 6 0 2.655888 -0.964241 1.077972 19 6 0 -5.274496 -0.973787 0.158922 20 6 0 -4.752361 -0.368212 -2.134175 21 6 0 -3.260863 2.458881 1.325297 22 6 0 2.411824 -1.233738 2.402341 23 6 0 -5.660375 -0.748562 -1.155940 24 6 0 3.943019 -0.572129 0.491625 25 6 0 -2.836138 3.584626 -0.383379 26 6 0 5.139553 -0.645138 1.221760 27 6 0 3.982842 -0.109136 -0.832832 28 6 0 6.342447 -0.258832 0.652500 29 6 0 5.180357 0.278330 -1.413934 30 6 0 6.367809 0.206445 -0.671246 31 6 0 7.605529 0.604016 -1.263507 32 1 0 -1.531107 -2.008904 1.069148 33 1 0 -0.331247 1.063727 1.198435 34 1 0 -1.765285 0.383514 2.000833 35 1 0 -0.133753 -2.135252 -1.652109 36 1 0 -1.794011 -2.674820 -1.327439 37 1 0 -0.424518 -3.511295 -0.570393 38 1 0 -0.985362 1.225215 -1.278106 39 1 0 -2.686368 0.082950 -2.517843 40 1 0 -5.988726 -1.269212 0.918755 41 1 0 -5.088826 -0.202978 -3.151948 42 1 0 -3.686939 2.036007 2.224017 43 1 0 3.095116 -1.209388 3.239904 44 1 0 -2.900648 4.328056 -1.165795 45 1 0 5.137213 -1.017689 2.241095 46 1 0 3.057367 -0.055764 -1.396089 47 1 0 7.264102 -0.319642 1.222215 48 1 0 5.203993 0.638262 -2.437579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545749 4.266734 6.301749 0.000000 5 N 4.998355 3.467990 6.048781 2.944741 0.000000 6 N 2.562173 5.332692 8.687216 3.058255 4.820843 7 N 5.869887 4.596380 6.344621 2.787404 1.350834 8 N 7.094542 4.644055 5.845444 4.734596 2.188148 9 N 9.345254 12.817078 15.677160 9.421747 11.091918 10 C 3.815817 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593758 2.916354 6.358588 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952734 4.110532 6.391154 2.829549 4.997042 15 C 1.749197 4.155666 7.834749 2.983083 4.293725 16 C 5.234937 1.353564 3.594927 3.737806 3.330629 17 C 6.233200 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255100 9.944522 4.298705 5.638439 19 C 6.554622 2.338548 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557799 21 C 5.883941 3.515757 5.730088 4.167411 1.340777 22 C 1.712540 6.013658 10.143840 5.040279 5.810307 23 C 7.505851 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623681 11.078773 5.079776 6.603551 25 C 7.016622 5.125282 6.190748 3.986495 2.087547 26 C 4.702805 8.726239 12.394238 6.453828 7.752863 27 C 4.966828 8.027360 10.984628 4.782686 6.664377 28 C 6.077176 9.994707 13.481691 7.369963 8.773995 29 C 6.285541 9.388273 12.191876 5.953977 7.824911 30 C 6.759532 10.294754 13.392334 7.157875 8.808443 31 C 8.184086 11.681106 14.638913 8.382086 10.048474 32 H 2.797449 2.361094 6.092763 3.311147 4.052532 33 H 3.241739 3.883386 7.410436 2.565851 2.075255 34 H 3.293177 2.292694 6.379932 3.357240 2.058589 35 H 4.400680 4.958851 6.931892 2.533332 5.181088 36 H 4.822415 3.918331 5.456515 3.125507 5.120333 37 H 3.893446 4.632062 7.088369 3.854928 5.911120 38 H 5.145236 4.566423 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833091 40 H 6.972798 2.577337 2.611558 5.841825 5.044198 41 H 8.346997 5.199734 2.600997 4.762140 5.369355 42 H 5.780649 3.092721 5.749153 4.832919 2.128638 43 H 2.449417 6.824761 11.106477 6.073588 6.613246 44 H 7.958343 6.125996 6.627459 4.578681 3.128731 45 H 4.435367 8.713591 12.651217 6.959358 8.009027 46 H 4.893290 7.393048 10.047437 3.846404 5.986232 47 H 6.780830 10.862110 14.484283 8.413339 9.692274 48 H 7.109437 9.856196 12.292656 6.110780 8.122967 6 7 8 9 10 6 N 0.000000 7 N 5.116973 0.000000 8 N 6.985039 2.255330 0.000000 9 N 7.602955 10.708593 12.824559 0.000000 10 C 3.191121 2.945122 4.383067 10.307869 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571660 2.419601 3.596771 10.384725 1.549791 13 C 4.631377 3.311416 4.125775 11.733297 1.531780 14 C 3.005310 5.365015 6.865206 10.069478 2.546771 15 C 1.297557 4.891398 6.464120 8.861604 2.529175 16 C 5.501059 4.152134 4.297592 12.858757 2.570172 17 C 5.440751 3.592336 4.418367 12.084937 2.544919 18 C 1.375819 5.982477 7.793484 6.859209 4.382316 19 C 6.832178 5.042018 4.744568 14.146502 3.860738 20 C 6.783100 4.579556 4.853634 13.434256 3.840023 21 C 6.065239 2.199277 1.324105 12.360301 3.507252 22 C 2.314948 6.420907 7.942946 7.768042 4.753041 23 C 7.360781 5.196077 4.986788 14.384177 4.326846 24 C 2.448970 6.709122 8.678055 5.391744 5.484661 25 C 6.430834 1.323535 1.353612 11.832540 4.039361 26 C 3.734747 7.909708 9.799000 4.832229 6.781624 27 C 2.827975 6.495357 8.631473 4.832498 5.530231 28 C 4.870162 8.771604 10.742734 3.509812 7.876576 29 C 4.212084 7.515415 9.685234 3.509884 6.823796 30 C 5.063464 8.597882 10.693273 2.592093 7.897524 31 C 6.457866 9.732483 11.845243 1.163531 9.213746 32 H 3.327937 4.925423 5.933474 10.929982 2.141521 33 H 2.999026 2.717506 4.209074 9.417892 2.165549 34 H 4.022430 3.298834 3.917536 11.047830 2.202771 35 H 2.764329 5.292281 7.051376 9.268687 2.819046 36 H 4.039500 5.460163 6.747513 11.021516 2.763134 37 H 3.252203 6.374544 7.830126 10.137896 3.497058 38 H 3.752266 1.945369 4.033808 9.614906 1.929741 39 H 5.198974 3.496370 4.752034 11.357764 2.709138 40 H 7.576608 5.867033 5.273902 15.005170 4.724270 41 H 7.518787 5.168989 5.457155 13.820711 4.711580 42 H 6.402810 3.227060 2.154165 12.972642 3.908191 43 H 3.358825 7.255785 8.682408 7.738197 5.766144 44 H 7.142332 2.102566 2.149662 12.019697 4.873398 45 H 4.093841 8.330763 10.071656 5.636196 7.082028 46 H 2.452244 5.727598 7.916781 5.653464 4.738206 47 H 5.836950 9.732969 11.645745 3.491018 8.861990 48 H 4.845886 7.643991 9.863125 3.491092 7.148436 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560773 3.635430 1.395885 3.611164 4.890498 18 C 3.665164 4.403772 5.861123 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851790 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400926 22 C 3.912917 4.503589 6.154381 4.781117 2.437235 23 C 5.074265 5.062727 2.795202 5.183458 6.522001 24 C 4.924504 5.527311 6.982490 5.318028 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153943 6.679939 8.288187 6.583043 4.722113 27 C 5.200571 5.762595 6.971111 5.365766 4.115719 28 C 7.344183 7.806666 9.382508 7.655691 5.970253 29 C 6.562178 7.034720 8.236533 6.632460 5.501238 30 C 7.522263 7.964040 9.362690 7.679840 6.298477 31 C 8.895428 9.286742 10.656455 8.982924 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088793 2.861094 4.219335 3.076707 35 H 2.163939 4.187557 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745763 3.881457 2.131143 3.614355 4.907271 40 H 5.161830 5.049957 3.426965 5.636675 6.479468 41 H 5.623755 5.704731 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711433 6.238338 5.568107 43 H 4.949668 5.363950 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798485 7.183214 6.978390 45 H 6.339643 6.866906 8.569956 6.883335 4.849160 46 H 4.546823 5.147763 6.111164 4.615949 3.708902 47 H 8.285536 8.718625 10.374657 8.627664 6.868261 48 H 7.027460 7.462288 8.476176 6.967882 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090591 6.840093 4.147091 4.710093 22 C 6.648417 7.243112 1.373371 8.011243 8.523770 23 C 2.370385 2.387640 8.613775 1.388702 1.387840 24 C 7.880779 7.709656 1.467740 9.232260 9.085486 25 C 4.602654 4.080862 7.279429 5.197963 4.728861 26 C 9.106529 9.076493 2.508205 10.473302 10.449351 27 C 8.053269 7.460672 2.478545 9.350375 8.835406 28 C 10.292850 10.057035 3.777479 11.649384 11.439943 29 C 9.369545 8.619358 3.758526 10.646390 9.979762 30 C 10.413986 9.856069 4.267157 11.731385 11.230698 31 C 11.753567 11.064910 5.695692 13.054035 12.426614 32 H 2.755104 3.856806 4.315359 3.989103 4.830075 33 H 4.123331 4.468719 3.612498 5.446813 5.718653 34 H 2.909211 4.161339 4.713267 4.189209 5.156163 35 H 4.551097 3.809523 4.075133 5.572798 4.968537 36 H 3.362502 2.986332 5.339821 4.149285 3.837069 37 H 4.553006 4.616684 4.323597 5.522059 5.572666 38 H 3.982394 2.866323 4.858346 5.029645 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347715 4.591193 7.109596 3.980429 5.090112 43 H 7.567209 8.278964 2.219678 8.921791 9.548361 44 H 5.483423 4.605834 7.994873 5.958152 5.140188 45 H 9.245728 9.484181 2.740927 10.617959 10.833673 46 H 7.274389 6.487867 2.665989 8.525302 7.850749 47 H 11.234234 11.094221 4.655314 12.600593 12.476502 48 H 9.696818 8.688762 4.628169 10.915093 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711888 8.834996 0.000000 24 C 7.859895 2.536360 9.745296 0.000000 25 C 2.089800 7.649704 5.229693 8.000076 0.000000 26 C 8.956151 3.029971 11.059050 1.403609 9.169461 27 C 7.982700 3.768179 9.669793 1.403615 7.768165 28 C 10.003108 4.411596 12.148170 2.425137 10.004581 29 C 9.138511 4.951270 10.892315 2.425992 8.732573 30 C 10.088160 5.212570 12.075768 2.799652 9.808548 31 C 11.323467 6.617429 13.335113 4.228213 10.894360 32 H 4.797788 4.233791 4.856988 5.688929 5.924569 33 H 3.247337 3.775205 6.101400 4.630870 3.889929 34 H 2.645799 4.497216 5.139897 5.981279 4.132591 35 H 6.304746 4.871474 5.719497 4.864054 6.452098 36 H 5.961841 5.803191 4.323038 6.375251 6.415446 37 H 6.876155 4.697792 5.948930 5.370472 7.496865 38 H 3.671178 5.579696 5.076068 5.536365 3.129334 39 H 4.554648 7.206486 3.375042 7.309911 4.103670 40 H 4.637370 8.530623 2.164082 9.965336 5.932462 41 H 5.520205 9.390012 2.146713 9.746082 5.204375 42 H 1.080769 6.922278 4.803373 8.247412 3.149698 43 H 7.584219 1.081200 9.807876 2.945858 8.443371 44 H 3.135141 8.478649 5.778256 8.578731 1.081214 45 H 9.135256 2.738690 11.322552 2.164548 9.573061 46 H 7.324576 4.028948 8.748524 2.148134 7.000817 47 H 10.886033 5.076699 13.148449 3.409854 10.946968 48 H 9.440745 5.892827 11.027255 3.411061 8.805936 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810348 6.134352 8.076459 7.512714 8.386275 33 H 5.731528 4.910501 6.825350 6.149723 7.007709 34 H 7.024376 6.427545 8.244145 7.740390 8.562627 35 H 6.187674 4.660763 7.125541 5.841392 6.979680 36 H 7.661092 6.340300 8.715452 7.574324 8.680298 37 H 6.510418 5.573902 7.606957 6.818169 7.743866 38 H 6.874746 5.163508 7.721815 6.239482 7.448174 39 H 8.704009 6.881463 9.575353 7.946203 9.241390 40 H 11.149882 10.190486 12.375362 11.514544 12.545502 41 H 11.133038 9.363881 12.047860 10.426335 11.729279 42 H 9.279009 8.530622 10.407907 9.744385 10.622043 43 H 2.927628 4.311125 4.259504 5.312226 5.292655 44 H 9.750790 8.196461 10.477621 9.042372 10.155617 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322554 3.301127 0.000000 34 H 9.925558 2.578089 1.778482 0.000000 35 H 8.218947 3.061666 4.289297 4.727586 0.000000 36 H 9.955210 2.501238 4.743043 4.520136 1.775669 37 H 9.049743 2.483911 4.905944 4.855760 1.774303 38 H 8.613333 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310102 4.507687 4.621381 3.490811 40 H 13.895144 4.521076 6.126002 4.662601 6.452912 41 H 12.859397 5.808302 6.570002 6.159630 5.525934 42 H 11.905177 4.726800 3.641128 2.544267 6.711847 43 H 6.626687 5.172363 4.590709 5.262711 5.934190 44 H 11.147097 6.857672 4.779880 5.184206 7.047450 45 H 4.583094 6.842693 5.943356 7.047380 6.647485 46 H 4.597680 5.562935 4.412202 5.915237 3.817468 47 H 2.673674 8.957273 7.720337 9.090132 8.141648 48 H 2.673386 8.041528 6.636301 8.266512 6.066372 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133474 4.671951 2.394814 0.000000 40 H 4.961528 6.181012 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731747 2.501129 4.303173 42 H 6.195798 7.016031 4.496751 5.225018 4.233959 43 H 6.849210 5.674942 6.556677 8.261195 9.375899 44 H 7.091618 8.242642 3.648089 4.460367 6.723911 45 H 7.970093 6.712331 7.409542 9.223194 11.207067 46 H 5.513623 4.974534 4.242463 5.853894 9.416091 47 H 9.700361 8.515572 8.757389 10.637762 13.290268 48 H 7.821827 7.237771 6.324318 7.910285 11.839780 41 42 43 44 45 41 H 0.000000 42 H 5.989936 0.000000 43 H 10.432906 7.586888 0.000000 44 H 5.409546 4.166842 9.274840 0.000000 45 H 11.589673 9.337612 2.281344 10.236752 0.000000 46 H 8.334577 7.935134 4.777521 7.400599 4.298856 47 H 13.105027 11.246243 4.716266 11.429166 2.459481 48 H 10.351817 10.135720 6.332060 8.995399 4.963529 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936678462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394081824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001240 -0.000001729 -0.000001400 2 9 0.000000818 -0.000001187 0.000000963 3 9 -0.000000710 0.000000881 0.000002659 4 8 -0.000000537 0.000000773 0.000000565 5 7 0.000000385 -0.000000564 0.000002333 6 7 0.000000167 -0.000000167 -0.000001362 7 7 -0.000000219 0.000000192 0.000002683 8 7 0.000000297 -0.000000429 0.000003975 9 7 -0.000000883 0.000001197 -0.000003341 10 6 -0.000000070 0.000000038 0.000000589 11 6 0.000000185 -0.000000227 -0.000000593 12 6 0.000000496 -0.000000714 0.000001191 13 6 -0.000000240 0.000000247 0.000001149 14 6 -0.000000387 0.000000561 -0.000001249 15 6 0.000000422 -0.000000613 -0.000001127 16 6 0.000000283 -0.000000361 0.000001371 17 6 -0.000000784 0.000001107 0.000001509 18 6 0.000000568 -0.000000687 -0.000001814 19 6 0.000000116 -0.000000172 0.000001868 20 6 -0.000000980 0.000001342 0.000001970 21 6 0.000000627 -0.000000928 0.000003144 22 6 0.000001161 -0.000001552 -0.000001974 23 6 -0.000000503 0.000000689 0.000002189 24 6 0.000000205 -0.000000304 -0.000002187 25 6 -0.000000241 0.000000226 0.000003728 26 6 0.000000526 -0.000000774 -0.000002810 27 6 -0.000000398 0.000000555 -0.000001837 28 6 0.000000296 -0.000000462 -0.000002900 29 6 -0.000000870 0.000000973 -0.000002295 30 6 -0.000000447 0.000000441 -0.000002716 31 6 -0.000000175 0.000001020 -0.000003316 32 1 0.000000532 -0.000000728 -0.000000580 33 1 0.000000559 -0.000000803 0.000000880 34 1 0.000000938 -0.000001341 0.000001098 35 1 -0.000000732 0.000001070 -0.000001316 36 1 -0.000000584 0.000000836 -0.000000893 37 1 -0.000000219 0.000000350 -0.000002078 38 1 -0.000000605 0.000000808 0.000001286 39 1 -0.000001165 0.000001607 0.000001326 40 1 0.000000444 -0.000000675 0.000001987 41 1 -0.000001459 0.000001998 0.000002262 42 1 0.000001016 -0.000001519 0.000003102 43 1 0.000001526 -0.000002110 -0.000002210 44 1 -0.000000576 0.000000707 0.000004229 45 1 0.000001078 -0.000001443 -0.000003046 46 1 -0.000000618 0.000000950 -0.000001429 47 1 0.000000623 -0.000000750 -0.000003575 48 1 -0.000001106 0.000001670 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000038 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 18 19 50 DE= -2.82D-11 DEPred=-2.18D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00278 0.00321 0.00369 0.00624 Eigenvalues --- 0.00716 0.01010 0.01192 0.01458 0.01534 Eigenvalues --- 0.01816 0.01893 0.01924 0.02046 0.02060 Eigenvalues --- 0.02123 0.02130 0.02163 0.02168 0.02173 Eigenvalues --- 0.02183 0.02197 0.02207 0.02214 0.02222 Eigenvalues --- 0.02244 0.02251 0.02259 0.02266 0.02436 Eigenvalues --- 0.02476 0.02511 0.02782 0.03324 0.04054 Eigenvalues --- 0.04894 0.05110 0.05349 0.05611 0.05645 Eigenvalues --- 0.05681 0.05909 0.06194 0.06698 0.06829 Eigenvalues --- 0.07865 0.08493 0.08540 0.09168 0.12519 Eigenvalues --- 0.13757 0.14936 0.15498 0.15958 0.15997 Eigenvalues --- 0.16000 0.16004 0.16006 0.16006 0.16014 Eigenvalues --- 0.16066 0.16112 0.16212 0.16345 0.17180 Eigenvalues --- 0.17579 0.19868 0.20545 0.21541 0.22049 Eigenvalues --- 0.22487 0.22738 0.23067 0.23882 0.24145 Eigenvalues --- 0.24335 0.24669 0.24957 0.25003 0.25119 Eigenvalues --- 0.25280 0.25696 0.25849 0.26460 0.27361 Eigenvalues --- 0.28064 0.28719 0.30520 0.31661 0.32041 Eigenvalues --- 0.32820 0.33619 0.34229 0.34437 0.34452 Eigenvalues --- 0.34518 0.34642 0.34902 0.35159 0.35342 Eigenvalues --- 0.35363 0.35391 0.35456 0.35541 0.35550 Eigenvalues --- 0.35652 0.35908 0.35960 0.36091 0.36233 Eigenvalues --- 0.36974 0.40984 0.41734 0.42214 0.42408 Eigenvalues --- 0.43099 0.44499 0.44916 0.45397 0.46021 Eigenvalues --- 0.46541 0.46602 0.47186 0.47443 0.47724 Eigenvalues --- 0.48743 0.49098 0.49636 0.49716 0.52231 Eigenvalues --- 0.52908 0.53749 0.54993 0.56433 0.61056 Eigenvalues --- 0.63257 0.66965 1.26207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.76558489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54714099D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 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0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 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-0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.518581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633137 2.627139 2 9 0 -3.562610 -1.017861 1.751513 3 9 0 -6.953662 -0.906178 -1.480678 4 8 0 -0.769906 0.275535 -1.203644 5 7 0 -2.138729 1.986182 0.763971 6 7 0 1.556310 -1.068449 0.257638 7 7 0 -1.855240 2.696676 -0.349395 8 7 0 -3.726361 3.486138 0.631507 9 7 0 8.613558 0.928143 -1.745812 10 6 0 -1.497812 -0.216172 -0.101796 11 6 0 -0.873097 -1.582570 0.305075 12 6 0 -1.381762 0.793729 1.068026 13 6 0 -2.971744 -0.418646 -0.466321 14 6 0 -0.802286 -2.536263 -0.888858 15 6 0 0.489295 -1.406011 0.914284 16 6 0 -3.934332 -0.803296 0.467800 17 6 0 -3.417795 -0.208316 -1.772190 18 6 0 2.655887 -0.964244 1.077974 19 6 0 -5.274497 -0.973782 0.158933 20 6 0 -4.752365 -0.368226 -2.134170 21 6 0 -3.260853 2.458890 1.325277 22 6 0 2.411824 -1.233743 2.402343 23 6 0 -5.660378 -0.748566 -1.155930 24 6 0 3.943017 -0.572128 0.491628 25 6 0 -2.836126 3.584624 -0.383405 26 6 0 5.139558 -0.645190 1.221744 27 6 0 3.982830 -0.109079 -0.832810 28 6 0 6.342451 -0.258877 0.652487 29 6 0 5.180344 0.278394 -1.413909 30 6 0 6.367804 0.206458 -0.671239 31 6 0 7.605523 0.604037 -1.263498 32 1 0 -1.531109 -2.008901 1.069156 33 1 0 -0.331240 1.063728 1.198421 34 1 0 -1.765278 0.383525 2.000827 35 1 0 -0.133757 -2.135268 -1.652101 36 1 0 -1.794016 -2.674831 -1.327427 37 1 0 -0.424524 -3.511305 -0.570377 38 1 0 -0.985360 1.225202 -1.278119 39 1 0 -2.686372 0.082930 -2.517845 40 1 0 -5.988725 -1.269199 0.918770 41 1 0 -5.088831 -0.202999 -3.151943 42 1 0 -3.686930 2.036022 2.224000 43 1 0 3.095117 -1.209391 3.239905 44 1 0 -2.900634 4.328049 -1.165826 45 1 0 5.137224 -1.017789 2.241062 46 1 0 3.057350 -0.055668 -1.396054 47 1 0 7.264113 -0.319728 1.222187 48 1 0 5.203973 0.638371 -2.437539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770987 4.686018 0.000000 4 O 4.545755 4.266734 6.301749 0.000000 5 N 4.998363 3.467990 6.048783 2.944740 0.000000 6 N 2.562173 5.332689 8.687215 3.058254 4.820835 7 N 5.869895 4.596381 6.344625 2.787403 1.350834 8 N 7.094551 4.644054 5.845446 4.734594 2.188148 9 N 9.345253 12.817070 15.677161 9.421743 11.091895 10 C 3.815822 2.888053 5.669543 1.409145 2.451671 11 C 2.840292 3.105570 6.373358 2.395711 3.814237 12 C 3.593766 2.916353 6.358589 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952730 4.110534 6.391155 2.829548 4.997042 15 C 1.749197 4.155664 7.834748 2.983085 4.293724 16 C 5.234937 1.353564 3.594928 3.737805 3.330629 17 C 6.233202 3.618400 3.615847 2.751122 3.589421 18 C 2.536747 6.255097 9.944521 4.298707 5.638435 19 C 6.554621 2.338548 2.347870 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557801 21 C 5.883949 3.515755 5.730088 4.167409 1.340777 22 C 1.712540 6.013656 10.143840 5.040284 5.810311 23 C 7.505851 3.595327 1.342717 4.996776 4.854573 24 C 3.975752 7.623675 11.078772 5.079775 6.603541 25 C 7.016631 5.125283 6.190752 3.986493 2.087547 26 C 4.702805 8.726240 12.394239 6.453836 7.752879 27 C 4.966826 8.027346 10.984624 4.782672 6.664331 28 C 6.077176 9.994707 13.481692 7.369969 8.774003 29 C 6.285538 9.388260 12.191873 5.953964 7.824865 30 C 6.759530 10.294747 13.392334 7.157872 8.808424 31 C 8.184085 11.681098 14.638914 8.382083 10.048453 32 H 2.797448 2.361095 6.092760 3.311147 4.052533 33 H 3.241750 3.883385 7.410437 2.565851 2.075255 34 H 3.293184 2.292694 6.379933 3.357240 2.058589 35 H 4.400677 4.958853 6.931894 2.533331 5.181087 36 H 4.822412 3.918335 5.456516 3.125505 5.120333 37 H 3.893439 4.632064 7.088369 3.854928 5.911120 38 H 5.145243 4.566423 6.340698 0.976644 2.465660 39 H 6.426919 4.495215 4.501535 2.331751 3.833093 40 H 6.972796 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369357 42 H 5.780657 3.092718 5.749149 4.832917 2.128638 43 H 2.449418 6.824759 11.106476 6.073593 6.613250 44 H 7.958352 6.125997 6.627466 4.578679 3.128731 45 H 4.435367 8.713597 12.651219 6.959372 8.009065 46 H 4.893288 7.393028 10.047432 3.846375 5.986158 47 H 6.780830 10.862114 14.484286 8.413350 9.692297 48 H 7.109434 9.856178 12.292652 6.110759 8.122901 6 7 8 9 10 6 N 0.000000 7 N 5.116965 0.000000 8 N 6.985031 2.255330 0.000000 9 N 7.602956 10.708567 12.824531 0.000000 10 C 3.191118 2.945122 4.383066 10.307864 0.000000 11 C 2.483664 4.439019 5.825760 10.025290 1.556553 12 C 3.571653 2.419601 3.596771 10.384708 1.549791 13 C 4.631375 3.311418 4.125774 11.733293 1.531780 14 C 3.005313 5.365015 6.865205 10.069488 2.546771 15 C 1.297557 4.891397 6.464119 8.861605 2.529175 16 C 5.501057 4.152136 4.297591 12.858752 2.570172 17 C 5.440750 3.592340 4.418367 12.084937 2.544919 18 C 1.375819 5.982473 7.793479 6.859209 4.382315 19 C 6.832176 5.042021 4.744569 14.146499 3.860738 20 C 6.783099 4.579561 4.853635 13.434258 3.840023 21 C 6.065232 2.199277 1.324105 12.360276 3.507251 22 C 2.314948 6.420911 7.942950 7.768040 4.753043 23 C 7.360780 5.196082 4.986790 14.384177 4.326846 24 C 2.448970 6.709112 8.678044 5.391744 5.484658 25 C 6.430826 1.323535 1.353612 11.832510 4.039361 26 C 3.734744 7.909724 9.799019 4.832230 6.781629 27 C 2.827979 6.495307 8.631422 4.832498 5.530216 28 C 4.870160 8.771613 10.742744 3.509812 7.876579 29 C 4.212087 7.515365 9.685181 3.509885 6.823782 30 C 5.063464 8.597861 10.693251 2.592093 7.897518 31 C 6.457867 9.732459 11.845216 1.163531 9.213740 32 H 3.327938 4.925424 5.933475 10.929984 2.141521 33 H 2.999016 2.717504 4.209075 9.417871 2.165549 34 H 4.022423 3.298834 3.917537 11.047812 2.202771 35 H 2.764332 5.292280 7.051374 9.268699 2.819046 36 H 4.039502 5.460163 6.747512 11.021527 2.763134 37 H 3.252208 6.374544 7.830125 10.137913 3.497058 38 H 3.752262 1.945368 4.033806 9.614895 1.929741 39 H 5.198974 3.496373 4.752034 11.357765 2.709138 40 H 7.576606 5.867036 5.273902 15.005165 4.724269 41 H 7.518786 5.168994 5.457156 13.820714 4.711580 42 H 6.402803 3.227060 2.154165 12.972618 3.908189 43 H 3.358825 7.255789 8.682413 7.738192 5.766147 44 H 7.142324 2.102566 2.149661 12.019665 4.873398 45 H 4.093834 8.330803 10.071701 5.636197 7.082039 46 H 2.452252 5.727515 7.916699 5.653465 4.738181 47 H 5.836947 9.732993 11.645773 3.491018 8.861997 48 H 4.845891 7.643915 9.863046 3.491092 7.148417 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854834 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827977 4.486768 17 C 3.560772 3.635430 1.395885 3.611164 4.890498 18 C 3.665163 4.403768 5.861122 4.277689 2.217222 19 C 4.445706 4.370804 2.449854 4.851792 5.829122 20 C 4.740598 4.792198 2.440261 4.674859 6.151834 21 C 4.803707 2.523871 3.402003 5.991536 5.400924 22 C 3.912917 4.503592 6.154383 4.781115 2.437235 23 C 5.074264 5.062727 2.795202 5.183459 6.522000 24 C 4.924504 5.527302 6.982488 5.318032 3.578016 25 C 5.570223 3.465677 4.006425 6.469717 6.135866 26 C 6.153940 6.679949 8.288191 6.583031 4.722110 27 C 5.200575 5.762559 6.971102 5.365790 4.115721 28 C 7.344181 7.806671 9.382510 7.655684 5.970251 29 C 6.562182 7.034685 8.236524 6.632483 5.501240 30 C 7.522264 7.964025 9.362687 7.679848 6.298477 31 C 8.895430 9.286726 10.656452 8.982933 7.708679 32 H 1.094787 2.806607 2.638565 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745377 1.088793 2.861094 4.219336 3.076705 35 H 2.163939 4.187556 3.522363 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703142 3.785981 3.728876 39 H 3.745762 3.881458 2.131143 3.614353 4.907271 40 H 5.161829 5.049957 3.426965 5.636677 6.479466 41 H 5.623754 5.704732 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711430 6.238337 5.568106 43 H 4.949668 5.363953 7.153195 5.830697 3.498211 44 H 6.419492 4.448424 4.798487 7.183213 6.978389 45 H 6.339635 6.866934 8.569963 6.883308 4.849155 46 H 4.546831 5.147706 6.111148 4.615992 3.708907 47 H 8.285532 8.718641 10.374662 8.627649 6.868259 48 H 7.027466 7.462239 8.476163 6.967916 6.135341 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620362 6.751628 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439578 4.090590 6.840089 4.147090 4.710092 22 C 6.648417 7.243113 1.373371 8.011242 8.523771 23 C 2.370385 2.387640 8.613774 1.388702 1.387840 24 C 7.880776 7.709655 1.467740 9.232257 9.085486 25 C 4.602656 4.080865 7.279425 5.197966 4.728866 26 C 9.106531 9.076497 2.508204 10.473303 10.449354 27 C 8.053259 7.460666 2.478544 9.350368 8.835402 28 C 10.292851 10.057039 3.777478 11.649385 11.439946 29 C 9.369535 8.619353 3.758526 10.646383 9.979759 30 C 10.413982 9.856068 4.267156 11.731382 11.230698 31 C 11.753563 11.064910 5.695692 13.054032 12.426615 32 H 2.755103 3.856804 4.315359 3.989101 4.830072 33 H 4.123331 4.468719 3.612493 5.446813 5.718654 34 H 2.909212 4.161340 4.713262 4.189209 5.156163 35 H 4.551099 3.809524 4.075133 5.572800 4.968538 36 H 3.362505 2.986330 5.339821 4.149287 3.837068 37 H 4.553007 4.616683 4.323599 5.522060 5.572665 38 H 3.982395 2.866326 4.858345 5.029647 4.178775 39 H 3.355127 1.084346 6.524279 3.870423 2.149203 40 H 2.154292 3.869938 8.651454 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404479 1.084606 42 H 3.347711 4.591190 7.109592 3.980426 5.090109 43 H 7.567208 8.278966 2.219677 8.921790 9.548362 44 H 5.483426 4.605838 7.994869 5.958156 5.140194 45 H 9.245734 9.484187 2.740926 10.617962 10.833677 46 H 7.274373 6.487856 2.665989 8.525291 7.850742 47 H 11.234238 11.094227 4.655314 12.600596 12.476507 48 H 9.696804 8.688754 4.628169 10.915083 10.011689 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711888 8.834996 0.000000 24 C 7.859885 2.536359 9.745294 0.000000 25 C 2.089800 7.649708 5.229697 8.000065 0.000000 26 C 8.956167 3.029973 11.059052 1.403609 9.169480 27 C 7.982654 3.768175 9.669789 1.403615 7.768113 28 C 10.003118 4.411597 12.148171 2.425137 10.004591 29 C 9.138463 4.951266 10.892311 2.425992 8.732518 30 C 10.088140 5.212568 12.075767 2.799652 9.808526 31 C 11.323444 6.617427 13.335113 4.228213 10.894333 32 H 4.797788 4.233791 4.856985 5.688929 5.924569 33 H 3.247338 3.775209 6.101401 4.630859 3.889929 34 H 2.645799 4.497216 5.139898 5.981270 4.132592 35 H 6.304744 4.871472 5.719499 4.864058 6.452097 36 H 5.961841 5.803189 4.323039 6.375254 6.415446 37 H 6.876154 4.697789 5.948929 5.370477 7.496865 38 H 3.671176 5.579701 5.076070 5.536361 3.129333 39 H 4.554647 7.206489 3.375042 7.309913 4.103672 40 H 4.637369 8.530620 2.164082 9.965333 5.932465 41 H 5.520205 9.390014 2.146713 9.746083 5.204380 42 H 1.080769 6.922281 4.803369 8.247403 3.149698 43 H 7.584223 1.081200 9.807875 2.945856 8.443376 44 H 3.135141 8.478654 5.778261 8.578720 1.081214 45 H 9.135298 2.738695 11.322554 2.164547 9.573105 46 H 7.324502 4.028943 8.748516 2.148134 7.000731 47 H 10.886058 5.076701 13.148452 3.409854 10.946996 48 H 9.440675 5.892823 11.027249 3.411061 8.805853 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810344 6.134356 8.076457 7.512718 8.386276 33 H 5.731542 4.910456 6.825356 6.149681 7.007691 34 H 7.024385 6.427512 8.244148 7.740358 8.562611 35 H 6.187662 4.660790 7.125534 5.841418 6.979689 36 H 7.661081 6.340322 8.715445 7.574345 8.680306 37 H 6.510401 5.573938 7.606947 6.818204 7.743879 38 H 6.874758 5.163479 7.721822 6.239454 7.448164 39 H 8.704014 6.881458 9.575358 7.946200 9.241391 40 H 11.149882 10.190478 12.375362 11.514536 12.545498 41 H 11.133041 9.363880 12.047864 10.426334 11.729281 42 H 9.279025 8.530579 10.407916 9.744341 10.622024 43 H 2.927633 4.311117 4.259505 5.312218 5.292651 44 H 9.750809 8.196407 10.477632 9.042314 10.155593 45 H 1.085285 3.406915 2.133563 3.878243 3.390370 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149340 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322534 3.301128 0.000000 34 H 9.925541 2.578090 1.778482 0.000000 35 H 8.218957 3.061666 4.289295 4.727585 0.000000 36 H 9.955219 2.501238 4.743042 4.520138 1.775669 37 H 9.049758 2.483911 4.905943 4.855761 1.774303 38 H 8.613323 4.033232 2.566553 3.473929 3.486810 39 H 10.381139 4.310100 4.507688 4.621382 3.490811 40 H 13.895140 4.521075 6.126002 4.662602 6.452915 41 H 12.859400 5.808299 6.570003 6.159631 5.525935 42 H 11.905156 4.726799 3.641130 2.544268 6.711845 43 H 6.626683 5.172363 4.590713 5.262712 5.934188 44 H 11.147069 6.857672 4.779879 5.184206 7.047449 45 H 4.583096 6.842685 5.943392 7.047406 6.647459 46 H 4.597681 5.562943 4.412130 5.915186 3.817519 47 H 2.673675 8.957268 7.720356 9.090145 8.141633 48 H 2.673386 8.041535 6.636242 8.266468 6.066411 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821818 0.000000 39 H 3.133471 4.671949 2.394817 0.000000 40 H 4.961531 6.181014 6.006832 4.954202 0.000000 41 H 4.504955 6.274164 4.731749 2.501129 4.303173 42 H 6.195797 7.016030 4.496749 5.225015 4.233955 43 H 6.849209 5.674939 6.556681 8.261198 9.375897 44 H 7.091618 8.242642 3.648088 4.460370 6.723915 45 H 7.970068 6.712291 7.409566 9.223201 11.207070 46 H 5.513662 4.974596 4.242409 5.853884 9.416079 47 H 9.700347 8.515550 8.757405 10.637769 13.290270 48 H 7.821860 7.237823 6.324275 7.910278 11.839769 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432907 7.586892 0.000000 44 H 5.409552 4.166842 9.274844 0.000000 45 H 11.589676 9.337652 2.281359 10.236798 0.000000 46 H 8.334573 7.935066 4.777511 7.400510 4.298856 47 H 13.105032 11.246268 4.716271 11.429196 2.459482 48 H 10.351816 10.135656 6.332051 8.995311 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628067 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1939551165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1396954358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2446 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 3359 2803. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001213 -0.000001758 -0.000001361 2 9 0.000000845 -0.000001218 0.000001104 3 9 -0.000000556 0.000000893 0.000002712 4 8 -0.000000527 0.000000717 0.000000616 5 7 0.000000484 -0.000000531 0.000002154 6 7 0.000000147 -0.000000144 -0.000001341 7 7 -0.000000184 0.000000220 0.000002688 8 7 0.000000227 -0.000000438 0.000004083 9 7 -0.000000821 0.000001217 -0.000003388 10 6 0.000000058 0.000000056 0.000000560 11 6 0.000000133 -0.000000162 -0.000000664 12 6 0.000000530 -0.000000693 0.000001216 13 6 -0.000000110 0.000000302 0.000001059 14 6 -0.000000369 0.000000498 -0.000001302 15 6 0.000000529 -0.000000607 -0.000001112 16 6 0.000000097 -0.000000403 0.000001413 17 6 -0.000000915 0.000001125 0.000001349 18 6 0.000000406 -0.000000751 -0.000001915 19 6 0.000000099 -0.000000175 0.000001848 20 6 -0.000000996 0.000001320 0.000002084 21 6 0.000000496 -0.000000883 0.000003182 22 6 0.000001172 -0.000001544 -0.000001900 23 6 -0.000000569 0.000000714 0.000002043 24 6 0.000000280 -0.000000297 -0.000002140 25 6 -0.000000174 0.000000103 0.000003747 26 6 0.000000641 -0.000000736 -0.000002788 27 6 -0.000000335 0.000000608 -0.000002040 28 6 0.000000288 -0.000000364 -0.000003102 29 6 -0.000000591 0.000000921 -0.000002139 30 6 -0.000000276 0.000000527 -0.000002895 31 6 -0.000000732 0.000000829 -0.000003013 32 1 0.000000535 -0.000000738 -0.000000560 33 1 0.000000548 -0.000000820 0.000000886 34 1 0.000000905 -0.000001369 0.000001112 35 1 -0.000000733 0.000001076 -0.000001303 36 1 -0.000000579 0.000000841 -0.000000877 37 1 -0.000000230 0.000000374 -0.000002071 38 1 -0.000000640 0.000000830 0.000001286 39 1 -0.000001148 0.000001614 0.000001360 40 1 0.000000449 -0.000000683 0.000001991 41 1 -0.000001450 0.000002003 0.000002275 42 1 0.000001016 -0.000001495 0.000003097 43 1 0.000001533 -0.000002106 -0.000002183 44 1 -0.000000580 0.000000729 0.000004214 45 1 0.000001069 -0.000001400 -0.000003017 46 1 -0.000000623 0.000000908 -0.000001431 47 1 0.000000577 -0.000000727 -0.000003546 48 1 -0.000001141 0.000001617 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004214 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000044 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 51 DE= 2.05D-11 DEPred=-9.52D-12 R=-2.15D+00 Trust test=-2.15D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00228 0.00346 0.00369 0.00642 Eigenvalues --- 0.00709 0.01018 0.01246 0.01455 0.01536 Eigenvalues --- 0.01815 0.01893 0.01928 0.02046 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02168 0.02177 Eigenvalues --- 0.02184 0.02197 0.02207 0.02218 0.02223 Eigenvalues --- 0.02244 0.02251 0.02260 0.02266 0.02433 Eigenvalues --- 0.02475 0.02511 0.02783 0.03323 0.04056 Eigenvalues --- 0.04890 0.05108 0.05376 0.05620 0.05645 Eigenvalues --- 0.05679 0.05906 0.06201 0.06704 0.06824 Eigenvalues --- 0.07853 0.08525 0.08550 0.09176 0.12601 Eigenvalues --- 0.14290 0.14961 0.15514 0.15960 0.15997 Eigenvalues --- 0.16000 0.16004 0.16006 0.16006 0.16015 Eigenvalues --- 0.16064 0.16110 0.16237 0.16346 0.17168 Eigenvalues --- 0.17639 0.19806 0.20577 0.21615 0.22054 Eigenvalues --- 0.22523 0.22744 0.23125 0.23905 0.24165 Eigenvalues --- 0.24372 0.24685 0.24953 0.25001 0.25112 Eigenvalues --- 0.25274 0.25708 0.25888 0.26495 0.27380 Eigenvalues --- 0.28030 0.28681 0.30535 0.31753 0.32141 Eigenvalues --- 0.32871 0.33637 0.34234 0.34452 0.34457 Eigenvalues --- 0.34571 0.34646 0.34890 0.35216 0.35342 Eigenvalues --- 0.35363 0.35410 0.35466 0.35551 0.35557 Eigenvalues --- 0.35665 0.35914 0.35974 0.36129 0.36233 Eigenvalues --- 0.37033 0.40982 0.41721 0.42313 0.42516 Eigenvalues --- 0.43118 0.44567 0.44910 0.45484 0.46110 Eigenvalues --- 0.46551 0.46724 0.47352 0.47467 0.47776 Eigenvalues --- 0.49079 0.49135 0.49723 0.49833 0.52224 Eigenvalues --- 0.52827 0.53765 0.55080 0.56462 0.61103 Eigenvalues --- 0.63284 0.67022 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.72534401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37328 0.62672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.639896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633132 2.627137 2 9 0 -3.562613 -1.017871 1.751508 3 9 0 -6.953659 -0.906177 -1.480688 4 8 0 -0.769905 0.275544 -1.203638 5 7 0 -2.138735 1.986180 0.763982 6 7 0 1.556312 -1.068447 0.257637 7 7 0 -1.855248 2.696679 -0.349381 8 7 0 -3.726370 3.486134 0.631524 9 7 0 8.613563 0.928124 -1.745821 10 6 0 -1.497813 -0.216169 -0.101794 11 6 0 -0.873095 -1.582568 0.305072 12 6 0 -1.381766 0.793728 1.068033 13 6 0 -2.971744 -0.418644 -0.466322 14 6 0 -0.802283 -2.536256 -0.888864 15 6 0 0.489296 -1.406008 0.914282 16 6 0 -3.934332 -0.803299 0.467795 17 6 0 -3.417793 -0.208308 -1.772192 18 6 0 2.655888 -0.964242 1.077973 19 6 0 -5.274496 -0.973786 0.158925 20 6 0 -4.752361 -0.368218 -2.134174 21 6 0 -3.260861 2.458884 1.325290 22 6 0 2.411824 -1.233739 2.402342 23 6 0 -5.660375 -0.748564 -1.155938 24 6 0 3.943019 -0.572128 0.491626 25 6 0 -2.836136 3.584625 -0.383388 26 6 0 5.139555 -0.645158 1.221754 27 6 0 3.982838 -0.109115 -0.832824 28 6 0 6.342449 -0.258850 0.652494 29 6 0 5.180352 0.278353 -1.413925 30 6 0 6.367807 0.206449 -0.671244 31 6 0 7.605528 0.604022 -1.263505 32 1 0 -1.531107 -2.008902 1.069151 33 1 0 -0.331245 1.063728 1.198431 34 1 0 -1.765284 0.383518 2.000832 35 1 0 -0.133754 -2.135257 -1.652105 36 1 0 -1.794012 -2.674824 -1.327434 37 1 0 -0.424519 -3.511298 -0.570387 38 1 0 -0.985362 1.225211 -1.278110 39 1 0 -2.686369 0.082943 -2.517844 40 1 0 -5.988726 -1.269208 0.918759 41 1 0 -5.088826 -0.202986 -3.151947 42 1 0 -3.686937 2.036012 2.224011 43 1 0 3.095117 -1.209388 3.239905 44 1 0 -2.900645 4.328053 -1.165806 45 1 0 5.137217 -1.017727 2.241082 46 1 0 3.057361 -0.055728 -1.396076 47 1 0 7.264107 -0.319676 1.222204 48 1 0 5.203985 0.638302 -2.437564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545751 4.266734 6.301749 0.000000 5 N 4.998358 3.467990 6.048782 2.944741 0.000000 6 N 2.562173 5.332691 8.687215 3.058255 4.820841 7 N 5.869890 4.596380 6.344622 2.787403 1.350834 8 N 7.094546 4.644054 5.845445 4.734595 2.188148 9 N 9.345254 12.817077 15.677160 9.421746 11.091912 10 C 3.815819 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593761 2.916354 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952733 4.110533 6.391154 2.829549 4.997042 15 C 1.749197 4.155666 7.834749 2.983084 4.293725 16 C 5.234938 1.353564 3.594927 3.737806 3.330629 17 C 6.233201 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255100 9.944522 4.298706 5.638439 19 C 6.554622 2.338548 2.347869 4.869163 4.354364 20 C 7.394290 4.115347 2.358422 4.140083 4.557800 21 C 5.883944 3.515756 5.730088 4.167411 1.340777 22 C 1.712540 6.013658 10.143841 5.040280 5.810309 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623680 11.078773 5.079775 6.603549 25 C 7.016625 5.125282 6.190749 3.986494 2.087547 26 C 4.702805 8.726241 12.394239 6.453831 7.752871 27 C 4.966827 8.027356 10.984626 4.782680 6.664361 28 C 6.077176 9.994708 13.481691 7.369965 8.774000 29 C 6.285540 9.388269 12.191874 5.953972 7.824896 30 C 6.759531 10.294753 13.392334 7.157874 8.808439 31 C 8.184086 11.681104 14.638913 8.382085 10.048469 32 H 2.797448 2.361095 6.092762 3.311147 4.052532 33 H 3.241743 3.883385 7.410437 2.565851 2.075255 34 H 3.293180 2.292694 6.379932 3.357240 2.058589 35 H 4.400679 4.958852 6.931892 2.533332 5.181088 36 H 4.822414 3.918332 5.456515 3.125506 5.120333 37 H 3.893443 4.632063 7.088369 3.854928 5.911120 38 H 5.145239 4.566423 6.340696 0.976644 2.465661 39 H 6.426917 4.495215 4.501535 2.331752 3.833092 40 H 6.972798 2.577337 2.611558 5.841825 5.044198 41 H 8.346998 5.199734 2.600997 4.762140 5.369356 42 H 5.780653 3.092720 5.749152 4.832919 2.128638 43 H 2.449417 6.824761 11.106477 6.073589 6.613249 44 H 7.958347 6.125996 6.627461 4.578680 3.128731 45 H 4.435367 8.713594 12.651218 6.959364 8.009043 46 H 4.893289 7.393041 10.047435 3.846393 5.986205 47 H 6.780830 10.862113 14.484284 8.413343 9.692285 48 H 7.109436 9.856190 12.292654 6.110772 8.122944 6 7 8 9 10 6 N 0.000000 7 N 5.116971 0.000000 8 N 6.985037 2.255330 0.000000 9 N 7.602955 10.708586 12.824552 0.000000 10 C 3.191120 2.945122 4.383066 10.307868 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571658 2.419601 3.596771 10.384721 1.549791 13 C 4.631377 3.311416 4.125775 11.733296 1.531780 14 C 3.005311 5.365015 6.865206 10.069481 2.546771 15 C 1.297557 4.891398 6.464120 8.861605 2.529175 16 C 5.501059 4.152134 4.297591 12.858756 2.570172 17 C 5.440750 3.592337 4.418367 12.084936 2.544919 18 C 1.375819 5.982477 7.793483 6.859209 4.382316 19 C 6.832177 5.042019 4.744568 14.146502 3.860738 20 C 6.783100 4.579558 4.853635 13.434256 3.840023 21 C 6.065238 2.199277 1.324105 12.360295 3.507252 22 C 2.314948 6.420909 7.942949 7.768041 4.753042 23 C 7.360781 5.196079 4.986789 14.384177 4.326846 24 C 2.448970 6.709120 8.678053 5.391744 5.484661 25 C 6.430831 1.323535 1.353612 11.832532 4.039361 26 C 3.734746 7.909716 9.799009 4.832230 6.781627 27 C 2.827977 6.495340 8.631456 4.832498 5.530226 28 C 4.870161 8.771610 10.742741 3.509812 7.876578 29 C 4.212085 7.515399 9.685217 3.509885 6.823791 30 C 5.063464 8.597876 10.693267 2.592093 7.897522 31 C 6.457866 9.732477 11.845236 1.163531 9.213745 32 H 3.327937 4.925424 5.933474 10.929983 2.141521 33 H 2.999023 2.717506 4.209075 9.417887 2.165549 34 H 4.022428 3.298834 3.917536 11.047826 2.202771 35 H 2.764330 5.292281 7.051375 9.268691 2.819046 36 H 4.039500 5.460163 6.747512 11.021519 2.763134 37 H 3.252204 6.374544 7.830125 10.137901 3.497058 38 H 3.752265 1.945369 4.033808 9.614903 1.929741 39 H 5.198974 3.496371 4.752034 11.357764 2.709138 40 H 7.576608 5.867034 5.273902 15.005169 4.724270 41 H 7.518786 5.168991 5.457155 13.820711 4.711580 42 H 6.402809 3.227060 2.154165 12.972636 3.908191 43 H 3.358825 7.255787 8.682411 7.738195 5.766146 44 H 7.142329 2.102566 2.149661 12.019688 4.873398 45 H 4.093838 8.330779 10.071675 5.636197 7.082033 46 H 2.452247 5.727568 7.916752 5.653465 4.738197 47 H 5.836949 9.732980 11.645758 3.491018 8.861993 48 H 4.845888 7.643965 9.863098 3.491092 7.148429 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827976 4.486769 17 C 3.560772 3.635430 1.395885 3.611164 4.890498 18 C 3.665163 4.403772 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851790 5.829123 20 C 4.740599 4.792198 2.440261 4.674859 6.151834 21 C 4.803707 2.523871 3.402004 5.991537 5.400925 22 C 3.912917 4.503591 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183458 6.522001 24 C 4.924504 5.527309 6.982490 5.318029 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153942 6.679944 8.288189 6.583038 4.722112 27 C 5.200573 5.762583 6.971108 5.365774 4.115720 28 C 7.344182 7.806670 9.382509 7.655688 5.970252 29 C 6.562179 7.034708 8.236530 6.632468 5.501239 30 C 7.522263 7.964036 9.362689 7.679842 6.298477 31 C 8.895429 9.286738 10.656454 8.982927 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088793 2.861094 4.219336 3.076706 35 H 2.163939 4.187557 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728876 39 H 3.745763 3.881457 2.131143 3.614354 4.907271 40 H 5.161830 5.049957 3.426965 5.636675 6.479468 41 H 5.623754 5.704731 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711433 6.238338 5.568107 43 H 4.949668 5.363952 7.153194 5.830697 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978390 45 H 6.339640 6.866918 8.569959 6.883324 4.849158 46 H 4.546826 5.147743 6.111158 4.615965 3.708904 47 H 8.285534 8.718633 10.374659 8.627657 6.868260 48 H 7.027462 7.462271 8.476171 6.967894 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751627 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090591 6.840093 4.147091 4.710093 22 C 6.648418 7.243112 1.373371 8.011243 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880779 7.709655 1.467740 9.232259 9.085485 25 C 4.602655 4.080863 7.279429 5.197963 4.728863 26 C 9.106530 9.076494 2.508204 10.473303 10.449352 27 C 8.053266 7.460669 2.478545 9.350372 8.835404 28 C 10.292851 10.057036 3.777478 11.649385 11.439943 29 C 9.369542 8.619356 3.758526 10.646388 9.979760 30 C 10.413985 9.856068 4.267156 11.731384 11.230697 31 C 11.753566 11.064910 5.695692 13.054034 12.426614 32 H 2.755104 3.856806 4.315359 3.989102 4.830074 33 H 4.123331 4.468719 3.612497 5.446813 5.718654 34 H 2.909211 4.161340 4.713267 4.189209 5.156163 35 H 4.551097 3.809523 4.075133 5.572798 4.968536 36 H 3.362502 2.986331 5.339820 4.149285 3.837068 37 H 4.553006 4.616683 4.323597 5.522059 5.572666 38 H 3.982394 2.866324 4.858346 5.029645 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347714 4.591193 7.109596 3.980428 5.090112 43 H 7.567209 8.278965 2.219677 8.921792 9.548362 44 H 5.483424 4.605835 7.994872 5.958152 5.140190 45 H 9.245731 9.484183 2.740927 10.617961 10.833674 46 H 7.274383 6.487862 2.665989 8.525298 7.850745 47 H 11.234236 11.094223 4.655314 12.600595 12.476504 48 H 9.696813 8.688759 4.628169 10.915089 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711888 8.834996 0.000000 24 C 7.859893 2.536359 9.745295 0.000000 25 C 2.089800 7.649706 5.229694 8.000074 0.000000 26 C 8.956159 3.029972 11.059051 1.403609 9.169470 27 C 7.982684 3.768178 9.669791 1.403615 7.768147 28 C 10.003114 4.411597 12.148170 2.425137 10.004588 29 C 9.138495 4.951269 10.892313 2.425992 8.732555 30 C 10.088155 5.212569 12.075767 2.799652 9.808543 31 C 11.323461 6.617428 13.335113 4.228213 10.894353 32 H 4.797788 4.233791 4.856987 5.688929 5.924569 33 H 3.247337 3.775207 6.101400 4.630868 3.889929 34 H 2.645799 4.497217 5.139897 5.981277 4.132591 35 H 6.304746 4.871473 5.719497 4.864055 6.452098 36 H 5.961841 5.803190 4.323037 6.375251 6.415446 37 H 6.876155 4.697791 5.948929 5.370473 7.496865 38 H 3.671177 5.579699 5.076068 5.536364 3.129334 39 H 4.554648 7.206487 3.375042 7.309911 4.103671 40 H 4.637369 8.530623 2.164082 9.965336 5.932463 41 H 5.520205 9.390013 2.146713 9.746082 5.204376 42 H 1.080769 6.922280 4.803372 8.247411 3.149698 43 H 7.584222 1.081200 9.807876 2.945857 8.443374 44 H 3.135141 8.478652 5.778257 8.578729 1.081214 45 H 9.135273 2.738692 11.322553 2.164547 9.573079 46 H 7.324550 4.028946 8.748521 2.148134 7.000786 47 H 10.886045 5.076700 13.148450 3.409854 10.946981 48 H 9.440721 5.892826 11.027253 3.411061 8.805907 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810346 6.134354 8.076458 7.512715 8.386275 33 H 5.731535 4.910486 6.825354 6.149709 7.007705 34 H 7.024381 6.427534 8.244148 7.740380 8.562623 35 H 6.187669 4.660773 7.125538 5.841401 6.979683 36 H 7.661087 6.340307 8.715449 7.574331 8.680300 37 H 6.510411 5.573915 7.606952 6.818181 7.743870 38 H 6.874751 5.163498 7.721819 6.239472 7.448172 39 H 8.704010 6.881460 9.575355 7.946201 9.241390 40 H 11.149883 10.190483 12.375363 11.514541 12.545501 41 H 11.133039 9.363879 12.047861 10.426334 11.729279 42 H 9.279017 8.530608 10.407913 9.744371 10.622038 43 H 2.927630 4.311122 4.259505 5.312223 5.292654 44 H 9.750799 8.196443 10.477628 9.042353 10.155610 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322549 3.301127 0.000000 34 H 9.925554 2.578089 1.778482 0.000000 35 H 8.218950 3.061666 4.289297 4.727586 0.000000 36 H 9.955213 2.501238 4.743043 4.520136 1.775669 37 H 9.049747 2.483911 4.905944 4.855760 1.774303 38 H 8.613331 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310102 4.507687 4.621382 3.490810 40 H 13.895143 4.521076 6.126002 4.662601 6.452913 41 H 12.859397 5.808301 6.570003 6.159631 5.525933 42 H 11.905172 4.726800 3.641129 2.544267 6.711846 43 H 6.626686 5.172363 4.590711 5.262713 5.934189 44 H 11.147090 6.857672 4.779880 5.184206 7.047450 45 H 4.583095 6.842690 5.943371 7.047392 6.647475 46 H 4.597680 5.562937 4.412177 5.915219 3.817487 47 H 2.673675 8.957271 7.720346 9.090140 8.141642 48 H 2.673386 8.041531 6.636282 8.266498 6.066386 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133473 4.671950 2.394815 0.000000 40 H 4.961528 6.181012 6.006830 4.954202 0.000000 41 H 4.504956 6.274164 4.731747 2.501129 4.303173 42 H 6.195797 7.016030 4.496750 5.225018 4.233958 43 H 6.849209 5.674940 6.556679 8.261196 9.375900 44 H 7.091618 8.242642 3.648089 4.460368 6.723912 45 H 7.970083 6.712315 7.409552 9.223196 11.207069 46 H 5.513637 4.974557 4.242444 5.853889 9.416086 47 H 9.700355 8.515562 8.757396 10.637764 13.290270 48 H 7.821839 7.237790 6.324304 7.910282 11.839776 41 42 43 44 45 41 H 0.000000 42 H 5.989936 0.000000 43 H 10.432906 7.586891 0.000000 44 H 5.409548 4.166842 9.274842 0.000000 45 H 11.589674 9.337629 2.281349 10.236771 0.000000 46 H 8.334575 7.935110 4.777518 7.400567 4.298856 47 H 13.105028 11.246255 4.716268 11.429180 2.459481 48 H 10.351815 10.135699 6.332057 8.995369 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937085927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394489230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2808 2545. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001277 -0.000001712 -0.000001470 2 9 0.000000814 -0.000001184 0.000000938 3 9 -0.000000726 0.000000880 0.000002654 4 8 -0.000000552 0.000000788 0.000000576 5 7 0.000000369 -0.000000532 0.000002291 6 7 0.000000108 -0.000000169 -0.000001443 7 7 -0.000000205 0.000000145 0.000002744 8 7 0.000000253 -0.000000425 0.000004005 9 7 -0.000000752 0.000001238 -0.000003404 10 6 -0.000000091 0.000000020 0.000000592 11 6 0.000000186 -0.000000200 -0.000000582 12 6 0.000000490 -0.000000699 0.000001201 13 6 -0.000000285 0.000000238 0.000001147 14 6 -0.000000386 0.000000553 -0.000001256 15 6 0.000000327 -0.000000653 -0.000001062 16 6 0.000000316 -0.000000349 0.000001328 17 6 -0.000000736 0.000001105 0.000001578 18 6 0.000000650 -0.000000689 -0.000001723 19 6 0.000000150 -0.000000174 0.000001894 20 6 -0.000000971 0.000001350 0.000001946 21 6 0.000000675 -0.000000969 0.000003158 22 6 0.000001123 -0.000001569 -0.000001925 23 6 -0.000000528 0.000000678 0.000002206 24 6 0.000000217 -0.000000296 -0.000002213 25 6 -0.000000222 0.000000232 0.000003698 26 6 0.000000609 -0.000000760 -0.000002804 27 6 -0.000000331 0.000000588 -0.000001909 28 6 0.000000340 -0.000000348 -0.000003187 29 6 -0.000000581 0.000000966 -0.000002160 30 6 -0.000000241 0.000000509 -0.000002830 31 6 -0.000000817 0.000000815 -0.000003008 32 1 0.000000547 -0.000000722 -0.000000594 33 1 0.000000545 -0.000000804 0.000000881 34 1 0.000000947 -0.000001333 0.000001083 35 1 -0.000000735 0.000001066 -0.000001317 36 1 -0.000000572 0.000000836 -0.000000890 37 1 -0.000000218 0.000000353 -0.000002080 38 1 -0.000000590 0.000000806 0.000001277 39 1 -0.000001173 0.000001610 0.000001323 40 1 0.000000439 -0.000000678 0.000001981 41 1 -0.000001467 0.000002002 0.000002249 42 1 0.000001018 -0.000001508 0.000003085 43 1 0.000001528 -0.000002105 -0.000002212 44 1 -0.000000578 0.000000721 0.000004218 45 1 0.000001063 -0.000001440 -0.000003019 46 1 -0.000000649 0.000000939 -0.000001440 47 1 0.000000558 -0.000000751 -0.000003570 48 1 -0.000001140 0.000001634 -0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000025 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 18 19 52 DE= -9.09D-12 DEPred=-1.64D-11 R= 5.55D-01 Trust test= 5.55D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00265 0.00321 0.00370 0.00632 Eigenvalues --- 0.00713 0.01015 0.01206 0.01456 0.01535 Eigenvalues --- 0.01816 0.01894 0.01926 0.02046 0.02060 Eigenvalues --- 0.02123 0.02130 0.02164 0.02168 0.02174 Eigenvalues --- 0.02183 0.02197 0.02207 0.02215 0.02223 Eigenvalues --- 0.02244 0.02251 0.02260 0.02266 0.02435 Eigenvalues --- 0.02479 0.02511 0.02782 0.03326 0.04057 Eigenvalues --- 0.04896 0.05105 0.05351 0.05614 0.05646 Eigenvalues --- 0.05681 0.05914 0.06192 0.06699 0.06839 Eigenvalues --- 0.07865 0.08502 0.08545 0.09171 0.12537 Eigenvalues --- 0.13843 0.14932 0.15528 0.15959 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16014 Eigenvalues --- 0.16064 0.16112 0.16217 0.16341 0.17193 Eigenvalues --- 0.17588 0.19875 0.20551 0.21612 0.22048 Eigenvalues --- 0.22497 0.22740 0.23089 0.23899 0.24159 Eigenvalues --- 0.24357 0.24686 0.24953 0.25004 0.25115 Eigenvalues --- 0.25290 0.25713 0.25859 0.26462 0.27382 Eigenvalues --- 0.28040 0.28729 0.30563 0.31697 0.32080 Eigenvalues --- 0.32824 0.33638 0.34227 0.34446 0.34452 Eigenvalues --- 0.34530 0.34640 0.34897 0.35163 0.35341 Eigenvalues --- 0.35364 0.35391 0.35460 0.35550 0.35552 Eigenvalues --- 0.35663 0.35910 0.35970 0.36089 0.36229 Eigenvalues --- 0.37005 0.40814 0.41712 0.42314 0.42536 Eigenvalues --- 0.43114 0.44500 0.44958 0.45452 0.45998 Eigenvalues --- 0.46544 0.46570 0.47224 0.47443 0.47727 Eigenvalues --- 0.48836 0.49085 0.49612 0.49722 0.52197 Eigenvalues --- 0.52944 0.53757 0.55011 0.56463 0.61054 Eigenvalues --- 0.63246 0.66940 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.86333435D-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= 1.58901792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 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2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 -0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12620 0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 -0.00000 0.00000 -0.00000 -0.00000 3.00613 D9 0.01314 -0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 0.00000 0.00000 -0.00000 -0.00000 -1.01167 D11 1.06826 -0.00000 0.00000 -0.00000 -0.00000 1.06825 D12 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D13 1.94710 0.00000 0.00000 -0.00000 -0.00000 1.94710 D14 -2.25616 -0.00000 0.00000 -0.00000 -0.00000 -2.25616 D15 -0.18830 -0.00000 0.00000 -0.00000 -0.00000 -0.18830 D16 -0.02039 0.00000 0.00000 0.00000 0.00000 -0.02039 D17 3.12985 -0.00000 0.00000 -0.00000 -0.00000 3.12985 D18 -2.99381 0.00000 0.00000 0.00000 0.00000 -2.99381 D19 0.15643 0.00000 0.00000 0.00000 0.00000 0.15643 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12686 0.00000 0.00000 0.00000 0.00000 3.12686 D22 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D24 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D25 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 0.01769 -0.00000 0.00000 -0.00000 -0.00000 0.01769 D27 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13301 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93648 0.00000 0.00000 0.00000 0.00000 -0.93648 D31 1.22130 -0.00000 0.00000 0.00000 0.00000 1.22130 D32 -3.01178 0.00000 0.00000 0.00000 0.00000 -3.01178 D33 -3.00713 0.00000 0.00000 0.00000 0.00000 -3.00713 D34 -0.84935 -0.00000 0.00000 0.00000 0.00000 -0.84935 D35 1.20076 0.00000 0.00000 0.00000 0.00000 1.20076 D36 1.16897 -0.00000 0.00000 0.00000 0.00000 1.16897 D37 -2.95643 -0.00000 0.00000 0.00000 0.00000 -2.95643 D38 -0.90633 0.00000 0.00000 0.00000 0.00000 -0.90633 D39 1.23636 -0.00000 0.00000 -0.00000 -0.00000 1.23636 D40 -0.84473 0.00000 0.00000 -0.00000 -0.00000 -0.84474 D41 -2.95500 0.00000 0.00000 -0.00000 -0.00000 -2.95500 D42 -2.98963 -0.00000 0.00000 -0.00000 -0.00000 -2.98963 D43 1.21246 0.00000 0.00000 -0.00000 -0.00000 1.21246 D44 -0.89780 0.00000 0.00000 -0.00000 -0.00000 -0.89780 D45 -0.88602 -0.00000 0.00000 -0.00000 -0.00000 -0.88602 D46 -2.96712 -0.00000 0.00000 -0.00000 -0.00000 -2.96712 D47 1.20580 -0.00000 0.00000 -0.00000 -0.00000 1.20580 D48 -3.05703 -0.00000 0.00000 -0.00000 -0.00000 -3.05703 D49 0.07323 0.00000 0.00000 0.00000 0.00000 0.07323 D50 1.15574 0.00000 0.00000 -0.00000 -0.00000 1.15573 D51 -1.99719 0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.95578 -0.00000 0.00000 -0.00000 -0.00000 -0.95578 D53 2.17448 -0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.11578 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98277 0.00000 0.00000 0.00000 0.00000 -0.98277 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05355 -0.00000 0.00000 -0.00000 -0.00000 -1.05355 D58 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D59 1.03879 -0.00000 0.00000 -0.00000 -0.00000 1.03879 D60 -3.12176 0.00000 0.00000 0.00000 0.00000 -3.12176 D61 1.06287 0.00000 0.00000 0.00000 0.00000 1.06287 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87921 0.00000 0.00000 0.00000 0.00000 1.87921 D64 -1.25125 0.00000 0.00000 0.00000 0.00000 -1.25124 D65 -2.23763 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00596 D85 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D86 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D87 3.13050 -0.00000 0.00000 -0.00000 -0.00000 3.13050 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96767 0.00000 0.00000 0.00002 0.00002 -2.96765 D90 0.17596 0.00000 0.00000 0.00002 0.00002 0.17598 D91 0.18850 0.00000 0.00000 0.00002 0.00002 0.18852 D92 -2.95105 0.00000 0.00000 0.00002 0.00002 -2.95104 D93 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 -0.00000 0.00000 0.00000 0.00000 -3.13171 D102 0.02247 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.314991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633134 2.627139 2 9 0 -3.562612 -1.017866 1.751510 3 9 0 -6.953660 -0.906179 -1.480684 4 8 0 -0.769905 0.275540 -1.203640 5 7 0 -2.138733 1.986181 0.763976 6 7 0 1.556311 -1.068447 0.257638 7 7 0 -1.855244 2.696678 -0.349389 8 7 0 -3.726367 3.486136 0.631514 9 7 0 8.613560 0.928132 -1.745817 10 6 0 -1.497813 -0.216170 -0.101795 11 6 0 -0.873096 -1.582568 0.305074 12 6 0 -1.381765 0.793729 1.068029 13 6 0 -2.971744 -0.418645 -0.466321 14 6 0 -0.802284 -2.536259 -0.888860 15 6 0 0.489295 -1.406008 0.914284 16 6 0 -3.934332 -0.803298 0.467797 17 6 0 -3.417794 -0.208312 -1.772191 18 6 0 2.655888 -0.964243 1.077974 19 6 0 -5.274496 -0.973785 0.158929 20 6 0 -4.752363 -0.368222 -2.134173 21 6 0 -3.260858 2.458888 1.325283 22 6 0 2.411825 -1.233741 2.402343 23 6 0 -5.660376 -0.748566 -1.155934 24 6 0 3.943018 -0.572128 0.491627 25 6 0 -2.836132 3.584625 -0.383397 26 6 0 5.139557 -0.645177 1.221748 27 6 0 3.982834 -0.109095 -0.832816 28 6 0 6.342451 -0.258867 0.652490 29 6 0 5.180348 0.278376 -1.413916 30 6 0 6.367806 0.206453 -0.671242 31 6 0 7.605525 0.604029 -1.263502 32 1 0 -1.531108 -2.008901 1.069154 33 1 0 -0.331243 1.063729 1.198427 34 1 0 -1.765282 0.383523 2.000829 35 1 0 -0.133755 -2.135262 -1.652102 36 1 0 -1.794013 -2.674827 -1.327430 37 1 0 -0.424521 -3.511301 -0.570381 38 1 0 -0.985361 1.225206 -1.278115 39 1 0 -2.686370 0.082936 -2.517844 40 1 0 -5.988725 -1.269205 0.918764 41 1 0 -5.088828 -0.202993 -3.151945 42 1 0 -3.686935 2.036018 2.224005 43 1 0 3.095118 -1.209389 3.239905 44 1 0 -2.900640 4.328051 -1.165817 45 1 0 5.137222 -1.017763 2.241071 46 1 0 3.057355 -0.055694 -1.396063 47 1 0 7.264111 -0.319707 1.222194 48 1 0 5.203979 0.638341 -2.437550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545753 4.266734 6.301749 0.000000 5 N 4.998361 3.467990 6.048783 2.944740 0.000000 6 N 2.562173 5.332690 8.687215 3.058254 4.820839 7 N 5.869893 4.596381 6.344624 2.787403 1.350834 8 N 7.094550 4.644055 5.845446 4.734595 2.188148 9 N 9.345253 12.817073 15.677160 9.421744 11.091904 10 C 3.815821 2.888053 5.669543 1.409145 2.451671 11 C 2.840292 3.105570 6.373359 2.395711 3.814237 12 C 3.593764 2.916354 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952731 4.110533 6.391154 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983085 4.293725 16 C 5.234938 1.353564 3.594928 3.737805 3.330630 17 C 6.233202 3.618400 3.615847 2.751123 3.589421 18 C 2.536747 6.255099 9.944522 4.298707 5.638438 19 C 6.554622 2.338548 2.347870 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557800 21 C 5.883948 3.515757 5.730089 4.167410 1.340777 22 C 1.712540 6.013657 10.143841 5.040283 5.810311 23 C 7.505851 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623678 11.078773 5.079776 6.603546 25 C 7.016629 5.125283 6.190751 3.986494 2.087547 26 C 4.702805 8.726241 12.394239 6.453834 7.752877 27 C 4.966826 8.027351 10.984625 4.782676 6.664346 28 C 6.077176 9.994708 13.481692 7.369967 8.774004 29 C 6.285539 9.388264 12.191874 5.953968 7.824881 30 C 6.759531 10.294750 13.392334 7.157873 8.808433 31 C 8.184085 11.681101 14.638913 8.382084 10.048462 32 H 2.797448 2.361094 6.092761 3.311147 4.052533 33 H 3.241747 3.883385 7.410437 2.565851 2.075255 34 H 3.293183 2.292694 6.379932 3.357240 2.058589 35 H 4.400678 4.958852 6.931893 2.533332 5.181087 36 H 4.822413 3.918333 5.456515 3.125506 5.120333 37 H 3.893441 4.632063 7.088369 3.854928 5.911120 38 H 5.145241 4.566423 6.340697 0.976644 2.465661 39 H 6.426918 4.495215 4.501535 2.331752 3.833092 40 H 6.972798 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369357 42 H 5.780656 3.092720 5.749151 4.832918 2.128638 43 H 2.449418 6.824761 11.106477 6.073591 6.613251 44 H 7.958350 6.125997 6.627464 4.578680 3.128731 45 H 4.435367 8.713597 12.651219 6.959369 8.009058 46 H 4.893288 7.393034 10.047433 3.846383 5.986180 47 H 6.780830 10.862114 14.484285 8.413347 9.692294 48 H 7.109435 9.856184 12.292653 6.110765 8.122922 6 7 8 9 10 6 N 0.000000 7 N 5.116968 0.000000 8 N 6.985034 2.255330 0.000000 9 N 7.602955 10.708578 12.824542 0.000000 10 C 3.191119 2.945122 4.383066 10.307866 0.000000 11 C 2.483664 4.439019 5.825761 10.025289 1.556553 12 C 3.571656 2.419601 3.596771 10.384715 1.549791 13 C 4.631376 3.311417 4.125775 11.733294 1.531780 14 C 3.005312 5.365015 6.865205 10.069484 2.546771 15 C 1.297557 4.891398 6.464120 8.861604 2.529176 16 C 5.501058 4.152135 4.297592 12.858754 2.570172 17 C 5.440750 3.592338 4.418367 12.084936 2.544919 18 C 1.375819 5.982476 7.793482 6.859209 4.382316 19 C 6.832176 5.042020 4.744569 14.146500 3.860738 20 C 6.783100 4.579559 4.853635 13.434257 3.840023 21 C 6.065235 2.199277 1.324105 12.360286 3.507252 22 C 2.314948 6.420911 7.942951 7.768040 4.753043 23 C 7.360780 5.196080 4.986790 14.384177 4.326846 24 C 2.448970 6.709117 8.678050 5.391744 5.484660 25 C 6.430829 1.323535 1.353612 11.832522 4.039361 26 C 3.734745 7.909723 9.799017 4.832229 6.781629 27 C 2.827978 6.495323 8.631438 4.832498 5.530221 28 C 4.870160 8.771614 10.742745 3.509812 7.876579 29 C 4.212086 7.515382 9.685199 3.509885 6.823787 30 C 5.063464 8.597870 10.693261 2.592093 7.897521 31 C 6.457866 9.732469 11.845227 1.163531 9.213743 32 H 3.327938 4.925424 5.933475 10.929983 2.141521 33 H 2.999020 2.717505 4.209075 9.417880 2.165549 34 H 4.022426 3.298834 3.917536 11.047820 2.202771 35 H 2.764331 5.292281 7.051375 9.268694 2.819046 36 H 4.039501 5.460163 6.747512 11.021522 2.763134 37 H 3.252206 6.374544 7.830125 10.137906 3.497058 38 H 3.752264 1.945368 4.033807 9.614900 1.929741 39 H 5.198974 3.496372 4.752034 11.357764 2.709138 40 H 7.576607 5.867036 5.273903 15.005167 4.724269 41 H 7.518786 5.168992 5.457155 13.820713 4.711580 42 H 6.402806 3.227060 2.154165 12.972628 3.908190 43 H 3.358825 7.255789 8.682414 7.738193 5.766147 44 H 7.142327 2.102566 2.149661 12.019678 4.873398 45 H 4.093836 8.330794 10.071692 5.636196 7.082037 46 H 2.452250 5.727540 7.916723 5.653464 4.738189 47 H 5.836948 9.732990 11.645770 3.491018 8.861996 48 H 4.845889 7.643939 9.863071 3.491092 7.148423 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854835 2.489371 0.000000 16 C 3.163054 3.070240 1.395389 3.827976 4.486768 17 C 3.560772 3.635430 1.395885 3.611164 4.890498 18 C 3.665163 4.403771 5.861123 4.277689 2.217222 19 C 4.445706 4.370804 2.449854 4.851791 5.829123 20 C 4.740598 4.792198 2.440261 4.674859 6.151834 21 C 4.803707 2.523871 3.402004 5.991536 5.400925 22 C 3.912917 4.503593 6.154383 4.781115 2.437235 23 C 5.074265 5.062727 2.795202 5.183458 6.522001 24 C 4.924504 5.527307 6.982489 5.318030 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153941 6.679949 8.288191 6.583034 4.722111 27 C 5.200574 5.762571 6.971105 5.365782 4.115721 28 C 7.344181 7.806673 9.382510 7.655685 5.970251 29 C 6.562181 7.034697 8.236527 6.632475 5.501240 30 C 7.522263 7.964032 9.362688 7.679844 6.298477 31 C 8.895429 9.286733 10.656453 8.982929 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187906 2.617943 34 H 2.745377 1.088793 2.861094 4.219336 3.076706 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728876 39 H 3.745763 3.881457 2.131143 3.614354 4.907271 40 H 5.161829 5.049957 3.426965 5.636675 6.479467 41 H 5.623754 5.704732 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711432 6.238338 5.568107 43 H 4.949668 5.363954 7.153195 5.830697 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339637 6.866929 8.569961 6.883315 4.849156 46 H 4.546829 5.147723 6.111153 4.615980 3.708906 47 H 8.285533 8.718639 10.374662 8.627652 6.868259 48 H 7.027464 7.462255 8.476167 6.967906 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620364 6.751628 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439579 4.090591 6.840092 4.147091 4.710093 22 C 6.648418 7.243113 1.373371 8.011243 8.523771 23 C 2.370385 2.387640 8.613774 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232258 9.085486 25 C 4.602656 4.080864 7.279428 5.197965 4.728864 26 C 9.106531 9.076496 2.508204 10.473303 10.449353 27 C 8.053262 7.460668 2.478545 9.350370 8.835403 28 C 10.292851 10.057038 3.777478 11.649385 11.439945 29 C 9.369539 8.619354 3.758526 10.646385 9.979759 30 C 10.413984 9.856068 4.267156 11.731383 11.230698 31 C 11.753564 11.064910 5.695691 13.054033 12.426614 32 H 2.755103 3.856805 4.315359 3.989101 4.830073 33 H 4.123331 4.468719 3.612496 5.446813 5.718654 34 H 2.909211 4.161340 4.713265 4.189209 5.156163 35 H 4.551098 3.809524 4.075133 5.572799 4.968537 36 H 3.362503 2.986331 5.339821 4.149285 3.837068 37 H 4.553006 4.616683 4.323598 5.522059 5.572665 38 H 3.982395 2.866324 4.858347 5.029646 4.178774 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404480 1.084606 42 H 3.347714 4.591191 7.109595 3.980428 5.090110 43 H 7.567209 8.278966 2.219677 8.921791 9.548362 44 H 5.483425 4.605836 7.994871 5.958154 5.140192 45 H 9.245733 9.484185 2.740926 10.617962 10.833676 46 H 7.274378 6.487859 2.665989 8.525294 7.850743 47 H 11.234238 11.094226 4.655314 12.600596 12.476506 48 H 9.696808 8.688756 4.628169 10.915086 10.011690 21 22 23 24 25 21 C 0.000000 22 C 6.853823 0.000000 23 C 4.711888 8.834996 0.000000 24 C 7.859890 2.536359 9.745295 0.000000 25 C 2.089800 7.649708 5.229695 8.000071 0.000000 26 C 8.956166 3.029973 11.059052 1.403609 9.169478 27 C 7.982669 3.768176 9.669790 1.403615 7.768129 28 C 10.003118 4.411597 12.148171 2.425137 10.004592 29 C 9.138479 4.951267 10.892312 2.425992 8.732537 30 C 10.088149 5.212568 12.075767 2.799652 9.808535 31 C 11.323453 6.617427 13.335113 4.228213 10.894344 32 H 4.797788 4.233791 4.856986 5.688929 5.924569 33 H 3.247338 3.775209 6.101401 4.630865 3.889929 34 H 2.645799 4.497218 5.139897 5.981275 4.132591 35 H 6.304745 4.871472 5.719498 4.864056 6.452097 36 H 5.961841 5.803190 4.323038 6.375252 6.415446 37 H 6.876154 4.697789 5.948929 5.370474 7.496865 38 H 3.671176 5.579701 5.076069 5.536363 3.129333 39 H 4.554647 7.206488 3.375042 7.309912 4.103671 40 H 4.637370 8.530622 2.164082 9.965335 5.932465 41 H 5.520205 9.390014 2.146713 9.746083 5.204378 42 H 1.080769 6.922282 4.803371 8.247408 3.149698 43 H 7.584224 1.081200 9.807876 2.945856 8.443377 44 H 3.135141 8.478654 5.778259 8.578726 1.081214 45 H 9.135289 2.738694 11.322554 2.164547 9.573096 46 H 7.324524 4.028944 8.748518 2.148134 7.000757 47 H 10.886055 5.076701 13.148452 3.409854 10.946992 48 H 9.440697 5.892824 11.027251 3.411061 8.805879 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810345 6.134355 8.076457 7.512717 8.386275 33 H 5.731541 4.910471 6.825357 6.149695 7.007699 34 H 7.024385 6.427523 8.244150 7.740369 8.562618 35 H 6.187664 4.660782 7.125534 5.841409 6.979685 36 H 7.661083 6.340315 8.715446 7.574338 8.680302 37 H 6.510404 5.573927 7.606947 6.818193 7.743873 38 H 6.874756 5.163489 7.721822 6.239463 7.448169 39 H 8.704013 6.881459 9.575357 7.946201 9.241391 40 H 11.149883 10.190480 12.375362 11.514539 12.545499 41 H 11.133040 9.363879 12.047863 10.426334 11.729280 42 H 9.279024 8.530593 10.407917 9.744356 10.622032 43 H 2.927632 4.311119 4.259505 5.312220 5.292652 44 H 9.750807 8.196424 10.477633 9.042333 10.155603 45 H 1.085285 3.406915 2.133563 3.878242 3.390370 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322543 3.301127 0.000000 34 H 9.925548 2.578090 1.778482 0.000000 35 H 8.218952 3.061666 4.289296 4.727586 0.000000 36 H 9.955215 2.501238 4.743042 4.520137 1.775669 37 H 9.049751 2.483911 4.905943 4.855760 1.774303 38 H 8.613327 4.033232 2.566555 3.473929 3.486811 39 H 10.381138 4.310101 4.507688 4.621382 3.490811 40 H 13.895141 4.521075 6.126002 4.662601 6.452913 41 H 12.859398 5.808301 6.570003 6.159631 5.525934 42 H 11.905165 4.726800 3.641129 2.544268 6.711846 43 H 6.626684 5.172363 4.590714 5.262714 5.934188 44 H 11.147080 6.857672 4.779879 5.184206 7.047449 45 H 4.583095 6.842687 5.943385 7.047402 6.647465 46 H 4.597680 5.562940 4.412152 5.915202 3.817504 47 H 2.673674 8.957269 7.720354 9.090145 8.141636 48 H 2.673386 8.041533 6.636261 8.266483 6.066399 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133472 4.671950 2.394816 0.000000 40 H 4.961529 6.181012 6.006831 4.954202 0.000000 41 H 4.504956 6.274164 4.731748 2.501129 4.303173 42 H 6.195797 7.016030 4.496750 5.225016 4.233958 43 H 6.849209 5.674939 6.556681 8.261198 9.375899 44 H 7.091618 8.242642 3.648088 4.460368 6.723914 45 H 7.970074 6.712300 7.409561 9.223199 11.207070 46 H 5.513650 4.974578 4.242425 5.853886 9.416082 47 H 9.700350 8.515554 8.757402 10.637767 13.290271 48 H 7.821850 7.237807 6.324289 7.910280 11.839772 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432907 7.586893 0.000000 44 H 5.409550 4.166842 9.274845 0.000000 45 H 11.589675 9.337644 2.281355 10.236788 0.000000 46 H 8.334574 7.935086 4.777514 7.400536 4.298856 47 H 13.105030 11.246265 4.716270 11.429192 2.459482 48 H 10.351815 10.135677 6.332053 8.995339 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937904801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395308077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2676 1899. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3093 1664. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001221 -0.000001750 -0.000001311 2 9 0.000000847 -0.000001213 0.000001073 3 9 -0.000000608 0.000000892 0.000002690 4 8 -0.000000545 0.000000737 0.000000585 5 7 0.000000388 -0.000000533 0.000002262 6 7 0.000000196 -0.000000156 -0.000001355 7 7 -0.000000162 0.000000220 0.000002629 8 7 0.000000295 -0.000000478 0.000004042 9 7 -0.000000846 0.000001205 -0.000003362 10 6 0.000000021 0.000000057 0.000000548 11 6 0.000000149 -0.000000205 -0.000000632 12 6 0.000000514 -0.000000730 0.000001194 13 6 -0.000000141 0.000000283 0.000001127 14 6 -0.000000375 0.000000540 -0.000001273 15 6 0.000000556 -0.000000587 -0.000001161 16 6 0.000000162 -0.000000381 0.000001386 17 6 -0.000000877 0.000001122 0.000001387 18 6 0.000000443 -0.000000705 -0.000001910 19 6 0.000000067 -0.000000171 0.000001811 20 6 -0.000000997 0.000001326 0.000002042 21 6 0.000000513 -0.000000879 0.000003189 22 6 0.000001154 -0.000001552 -0.000001954 23 6 -0.000000524 0.000000696 0.000002134 24 6 0.000000221 -0.000000305 -0.000002167 25 6 -0.000000215 0.000000181 0.000003739 26 6 0.000000554 -0.000000758 -0.000002789 27 6 -0.000000395 0.000000561 -0.000001902 28 6 0.000000295 -0.000000402 -0.000002998 29 6 -0.000000740 0.000000940 -0.000002234 30 6 -0.000000337 0.000000482 -0.000002801 31 6 -0.000000426 0.000000939 -0.000003186 32 1 0.000000514 -0.000000739 -0.000000559 33 1 0.000000567 -0.000000813 0.000000879 34 1 0.000000919 -0.000001362 0.000001126 35 1 -0.000000735 0.000001075 -0.000001305 36 1 -0.000000590 0.000000838 -0.000000890 37 1 -0.000000223 0.000000363 -0.000002074 38 1 -0.000000620 0.000000821 0.000001299 39 1 -0.000001154 0.000001616 0.000001341 40 1 0.000000457 -0.000000679 0.000001986 41 1 -0.000001447 0.000002003 0.000002280 42 1 0.000001022 -0.000001514 0.000003089 43 1 0.000001528 -0.000002108 -0.000002189 44 1 -0.000000573 0.000000714 0.000004223 45 1 0.000001067 -0.000001400 -0.000003023 46 1 -0.000000616 0.000000907 -0.000001432 47 1 0.000000599 -0.000000717 -0.000003548 48 1 -0.000001121 0.000001619 -0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001454 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 0.000000038 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 18 19 53 DE= -2.73D-12 DEPred=-1.31D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00230 0.00353 0.00371 0.00641 Eigenvalues --- 0.00709 0.01016 0.01240 0.01457 0.01537 Eigenvalues --- 0.01816 0.01893 0.01929 0.02046 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02168 0.02177 Eigenvalues --- 0.02184 0.02197 0.02207 0.02219 0.02223 Eigenvalues --- 0.02244 0.02251 0.02260 0.02266 0.02432 Eigenvalues --- 0.02476 0.02511 0.02783 0.03325 0.04062 Eigenvalues --- 0.04893 0.05115 0.05378 0.05621 0.05646 Eigenvalues --- 0.05680 0.05909 0.06199 0.06705 0.06831 Eigenvalues --- 0.07857 0.08523 0.08555 0.09181 0.12599 Eigenvalues --- 0.14265 0.14948 0.15559 0.15960 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16016 Eigenvalues --- 0.16066 0.16111 0.16239 0.16344 0.17177 Eigenvalues --- 0.17651 0.19846 0.20578 0.21631 0.22053 Eigenvalues --- 0.22517 0.22747 0.23151 0.23938 0.24171 Eigenvalues --- 0.24393 0.24699 0.24958 0.25002 0.25117 Eigenvalues --- 0.25296 0.25735 0.25887 0.26485 0.27396 Eigenvalues --- 0.28022 0.28711 0.30580 0.31759 0.32134 Eigenvalues --- 0.32871 0.33656 0.34233 0.34452 0.34457 Eigenvalues --- 0.34585 0.34646 0.34890 0.35227 0.35342 Eigenvalues --- 0.35364 0.35410 0.35470 0.35552 0.35565 Eigenvalues --- 0.35670 0.35917 0.35973 0.36111 0.36240 Eigenvalues --- 0.37098 0.41170 0.41807 0.42320 0.42513 Eigenvalues --- 0.43128 0.44580 0.44928 0.45478 0.46068 Eigenvalues --- 0.46549 0.46717 0.47290 0.47454 0.47798 Eigenvalues --- 0.49051 0.49139 0.49667 0.49788 0.52192 Eigenvalues --- 0.52931 0.53771 0.55126 0.56491 0.61177 Eigenvalues --- 0.63259 0.67048 1.26316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.32886331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28653782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 -0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00001 0.00001 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 -0.00000 0.00000 0.00001 0.00001 3.12621 D5 -2.85307 0.00000 0.00000 -0.00001 -0.00001 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00001 -0.00001 -0.76851 D7 1.34133 -0.00000 0.00000 -0.00001 -0.00001 1.34132 D8 3.00613 0.00000 0.00000 -0.00001 -0.00001 3.00612 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 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0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000561 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-3.767559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633077 2.627139 2 9 0 -3.562623 -1.017904 1.751488 3 9 0 -6.953639 -0.906188 -1.480740 4 8 0 -0.769901 0.275597 -1.203603 5 7 0 -2.138775 1.986176 0.764035 6 7 0 1.556324 -1.068440 0.257631 7 7 0 -1.855285 2.696703 -0.349309 8 7 0 -3.726444 3.486094 0.631580 9 7 0 8.613596 0.928011 -1.745864 10 6 0 -1.497815 -0.216146 -0.101778 11 6 0 -0.873086 -1.582547 0.305065 12 6 0 -1.381790 0.793729 1.068069 13 6 0 -2.971740 -0.418629 -0.466325 14 6 0 -0.802266 -2.536215 -0.888887 15 6 0 0.489303 -1.405985 0.914277 16 6 0 -3.934333 -0.803313 0.467775 17 6 0 -3.417778 -0.208272 -1.772195 18 6 0 2.655897 -0.964220 1.077970 19 6 0 -5.274492 -0.973810 0.158889 20 6 0 -4.752342 -0.368190 -2.134194 21 6 0 -3.260921 2.458842 1.325334 22 6 0 2.411825 -1.233690 2.402343 23 6 0 -5.660361 -0.748567 -1.155973 24 6 0 3.943032 -0.572129 0.491618 25 6 0 -2.836193 3.584626 -0.383315 26 6 0 5.139552 -0.645056 1.221782 27 6 0 3.982873 -0.109243 -0.832876 28 6 0 6.342451 -0.258776 0.652513 29 6 0 5.180391 0.278196 -1.413987 30 6 0 6.367831 0.206392 -0.671271 31 6 0 7.605556 0.603935 -1.263542 32 1 0 -1.531095 -2.008899 1.069137 33 1 0 -0.331274 1.063742 1.198478 34 1 0 -1.765306 0.383497 2.000859 35 1 0 -0.133743 -2.135197 -1.652124 36 1 0 -1.793995 -2.674787 -1.327457 37 1 0 -0.424491 -3.511258 -0.570426 38 1 0 -0.985371 1.225261 -1.278063 39 1 0 -2.686351 0.083002 -2.517835 40 1 0 -5.988726 -1.269255 0.918710 41 1 0 -5.088798 -0.202942 -3.151966 42 1 0 -3.687002 2.035940 2.224039 43 1 0 3.095113 -1.209331 3.239910 44 1 0 -2.900707 4.328069 -1.165718 45 1 0 5.137200 -1.017518 2.241149 46 1 0 3.057408 -0.055933 -1.396155 47 1 0 7.264096 -0.319522 1.222252 48 1 0 5.204041 0.638044 -2.437661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545720 4.266732 6.301749 0.000000 5 N 4.998318 3.467982 6.048777 2.944741 0.000000 6 N 2.562173 5.332708 8.687216 3.058261 4.820879 7 N 5.869847 4.596374 6.344617 2.787406 1.350834 8 N 7.094508 4.644031 5.845411 4.734589 2.188148 9 N 9.345257 12.817113 15.677162 9.421768 11.092015 10 C 3.815798 2.888052 5.669543 1.409145 2.451670 11 C 2.840294 3.105571 6.373358 2.395710 3.814237 12 C 3.593723 2.916351 6.358588 2.409017 1.444781 13 C 4.998334 2.372123 4.137907 2.423556 2.826783 14 C 3.952751 4.110525 6.391141 2.829554 4.997041 15 C 1.749198 4.155675 7.834750 2.983074 4.293730 16 C 5.234936 1.353564 3.594927 3.737805 3.330623 17 C 6.233190 3.618400 3.615846 2.751124 3.589417 18 C 2.536748 6.255117 9.944524 4.298699 5.638462 19 C 6.554625 2.338549 2.347869 4.869163 4.354359 20 C 7.394283 4.115346 2.358422 4.140084 4.557796 21 C 5.883908 3.515735 5.730064 4.167405 1.340777 22 C 1.712540 6.013668 10.143841 5.040255 5.810296 23 C 7.505851 3.595327 1.342716 4.996777 4.854567 24 C 3.975754 7.623703 11.078774 5.079778 6.603598 25 C 7.016584 5.125267 6.190728 3.986492 2.087546 26 C 4.702805 8.726251 12.394237 6.453815 7.752867 27 C 4.966831 8.027397 10.984632 4.782719 6.664493 28 C 6.077177 9.994724 13.481689 7.369957 8.774020 29 C 6.285544 9.388312 12.191879 5.954011 7.825035 30 C 6.759534 10.294784 13.392335 7.157889 8.808523 31 C 8.184089 11.681138 14.638915 8.382105 10.048564 32 H 2.797453 2.361098 6.092769 3.311146 4.052528 33 H 3.241697 3.883386 7.410436 2.565845 2.075255 34 H 3.293146 2.292697 6.379939 3.357239 2.058589 35 H 4.400695 4.958844 6.931870 2.533336 5.181089 36 H 4.822428 3.918317 5.456498 3.125519 5.120330 37 H 3.893476 4.632060 7.088360 3.854931 5.911120 38 H 5.145204 4.566420 6.340693 0.976644 2.465663 39 H 6.426903 4.495215 4.501534 2.331754 3.833091 40 H 6.972805 2.577338 2.611558 5.841825 5.044192 41 H 8.346990 5.199734 2.600997 4.762142 5.369352 42 H 5.780619 3.092691 5.749124 4.832910 2.128637 43 H 2.449415 6.824770 11.106478 6.073561 6.613228 44 H 7.958304 6.125981 6.627438 4.578679 3.128731 45 H 4.435366 8.713593 12.651216 6.959333 8.008986 46 H 4.893294 7.393095 10.047445 3.846463 5.986396 47 H 6.780830 10.862121 14.484279 8.413325 9.692274 48 H 7.109441 9.856243 12.292662 6.110830 8.123131 6 7 8 9 10 6 N 0.000000 7 N 5.117006 0.000000 8 N 6.985073 2.255331 0.000000 9 N 7.602954 10.708694 12.824688 0.000000 10 C 3.191135 2.945122 4.383056 10.307898 0.000000 11 C 2.483664 4.439021 5.825752 10.025286 1.556554 12 C 3.571694 2.419601 3.596770 10.384797 1.549791 13 C 4.631385 3.311413 4.125753 11.733315 1.531779 14 C 3.005296 5.365018 6.865190 10.069445 2.546772 15 C 1.297556 4.891400 6.464122 8.861604 2.529175 16 C 5.501069 4.152130 4.297565 12.858780 2.570171 17 C 5.440751 3.592335 4.418342 12.084942 2.544919 18 C 1.375820 5.982495 7.793512 6.859210 4.382321 19 C 6.832185 5.042014 4.744537 14.146519 3.860737 20 C 6.783099 4.579554 4.853604 13.434256 3.840022 21 C 6.065275 2.199277 1.324104 12.360416 3.507243 22 C 2.314947 6.420888 7.942940 7.768046 4.753031 23 C 7.360783 5.196075 4.986756 14.384184 4.326845 24 C 2.448969 6.709165 8.678111 5.391746 5.484675 25 C 6.430867 1.323535 1.353612 11.832660 4.039355 26 C 3.734752 7.909705 9.799011 4.832230 6.781624 27 C 2.827969 6.495480 8.631607 4.832499 5.530268 28 C 4.870165 8.771624 10.742771 3.509812 7.876582 29 C 4.212078 7.515548 9.685384 3.509886 6.823834 30 C 5.063463 8.597962 10.693374 2.592093 7.897547 31 C 6.457865 9.732575 11.845360 1.163531 9.213772 32 H 3.327936 4.925422 5.933462 10.929979 2.141522 33 H 2.999070 2.717502 4.209078 9.417976 2.165548 34 H 4.022461 3.298834 3.917536 11.047898 2.202773 35 H 2.764319 5.292285 7.051362 9.268656 2.819045 36 H 4.039490 5.460168 6.747491 11.021487 2.763136 37 H 3.252178 6.374547 7.830112 10.137839 3.497059 38 H 3.752283 1.945373 4.033805 9.614955 1.929741 39 H 5.198973 3.496371 4.752015 11.357763 2.709139 40 H 7.576617 5.867029 5.273870 15.005191 4.724269 41 H 7.518782 5.168987 5.457125 13.820702 4.711579 42 H 6.402843 3.227060 2.154165 12.972755 3.908179 43 H 3.358825 7.255759 8.682398 7.738206 5.766132 44 H 7.142364 2.102566 2.149661 12.019823 4.873393 45 H 4.093851 8.330712 10.071614 5.636195 7.082015 46 H 2.452230 5.727778 7.916963 5.653466 4.738263 47 H 5.836955 9.732961 11.645753 3.491017 8.861988 48 H 4.845878 7.644173 9.863325 3.491093 7.148487 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905643 3.060938 0.000000 15 C 1.502804 2.891952 3.854835 2.489372 0.000000 16 C 3.163055 3.070240 1.395389 3.827966 4.486774 17 C 3.560772 3.635430 1.395885 3.611157 4.890494 18 C 3.665164 4.403793 5.861127 4.277684 2.217223 19 C 4.445707 4.370804 2.449854 4.851778 5.829127 20 C 4.740598 4.792197 2.440261 4.674850 6.151832 21 C 4.803700 2.523870 3.401986 5.991523 5.400929 22 C 3.912917 4.503580 6.154376 4.781124 2.437235 23 C 5.074264 5.062727 2.795203 5.183446 6.522002 24 C 4.924504 5.527350 6.982498 5.318014 3.578016 25 C 5.570219 3.465676 4.006410 6.469711 6.135868 26 C 6.153948 6.679943 8.288186 6.583054 4.722117 27 C 5.200564 5.762687 6.971135 5.365713 4.115715 28 C 7.344186 7.806687 9.382511 7.655692 5.970255 29 C 6.562171 7.034814 8.236557 6.632407 5.501235 30 C 7.522261 7.964101 9.362705 7.679813 6.298477 31 C 8.895426 9.286810 10.656472 8.982894 7.708679 32 H 1.094787 2.806602 2.638572 2.154788 2.114118 33 H 2.845100 1.092474 3.455583 4.187913 2.617951 34 H 2.745379 1.088793 2.861099 4.219336 3.076714 35 H 2.163940 4.187562 3.522349 1.090994 2.739772 36 H 2.169375 4.235452 2.686797 1.093193 3.442191 37 H 2.165098 4.704679 4.007951 1.093088 2.733412 38 H 3.225320 2.418202 2.703138 3.785986 3.728870 39 H 3.745764 3.881458 2.131144 3.614352 4.907266 40 H 5.161830 5.049957 3.426965 5.636662 6.479474 41 H 5.623754 5.704731 3.426533 5.379596 7.006916 42 H 4.969310 2.862404 3.711411 6.238318 5.568110 43 H 4.949667 5.363935 7.153187 5.830706 3.498211 44 H 6.419489 4.448424 4.798473 7.183208 6.978390 45 H 6.339655 6.866875 8.569947 6.883373 4.849169 46 H 4.546810 5.147893 6.111199 4.615864 3.708894 47 H 8.285541 8.718627 10.374654 8.627678 6.868265 48 H 7.027449 7.462409 8.476209 6.967807 6.135332 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620374 6.751624 0.000000 19 C 1.385823 2.786130 7.983475 0.000000 20 C 2.762012 1.392004 8.096619 2.428506 0.000000 21 C 3.439556 4.090573 6.840122 4.147066 4.710071 22 C 6.648421 7.243102 1.373371 8.011248 8.523763 23 C 2.370385 2.387640 8.613777 1.388702 1.387840 24 C 7.880793 7.709654 1.467740 9.232270 9.085483 25 C 4.602638 4.080847 7.279451 5.197944 4.728843 26 C 9.106534 9.076485 2.508205 10.473306 10.449344 27 C 8.053296 7.460681 2.478545 9.350395 8.835409 28 C 10.292859 10.057029 3.777479 11.649391 11.439936 29 C 9.369573 8.619367 3.758526 10.646410 9.979764 30 C 10.414006 9.856071 4.267157 11.731399 11.230696 31 C 11.753589 11.064914 5.695693 13.054051 12.426613 32 H 2.755110 3.856812 4.315360 3.989109 4.830081 33 H 4.123331 4.468716 3.612525 5.446813 5.718651 34 H 2.909217 4.161344 4.713290 4.189215 5.156168 35 H 4.551084 3.809507 4.075131 5.572781 4.968516 36 H 3.362487 2.986329 5.339817 4.149266 3.837060 37 H 4.553001 4.616680 4.323587 5.522052 5.572660 38 H 3.982392 2.866320 4.858348 5.029643 4.178770 39 H 3.355127 1.084346 6.524270 3.870423 2.149203 40 H 2.154292 3.869938 8.651469 1.083857 3.414789 41 H 3.846525 2.167050 8.857325 3.404479 1.084606 42 H 3.347686 4.591172 7.109627 3.980398 5.090087 43 H 7.567212 8.278953 2.219678 8.921796 9.548353 44 H 5.483408 4.605819 7.994892 5.958133 5.140169 45 H 9.245727 9.484170 2.740930 10.617959 10.833665 46 H 7.274425 6.487885 2.665988 8.525328 7.850757 47 H 11.234238 11.094211 4.655315 12.600596 12.476493 48 H 9.696853 8.688778 4.628169 10.915118 10.011701 21 22 23 24 25 21 C 0.000000 22 C 6.853816 0.000000 23 C 4.711864 8.834996 0.000000 24 C 7.859949 2.536361 9.745298 0.000000 25 C 2.089800 7.649690 5.229674 8.000126 0.000000 26 C 8.956163 3.029969 11.059049 1.403609 9.169464 27 C 7.982824 3.768184 9.669803 1.403615 7.768297 28 C 10.003144 4.411596 12.148169 2.425137 10.004609 29 C 9.138646 4.951276 10.892324 2.425993 8.732720 30 C 10.088252 5.212573 12.075773 2.799653 9.808642 31 C 11.323573 6.617433 13.335119 4.228215 10.894469 32 H 4.797775 4.233793 4.856995 5.688928 5.924562 33 H 3.247342 3.775192 6.101399 4.630919 3.889929 34 H 2.645799 4.497211 5.139904 5.981317 4.132591 35 H 6.304735 4.871482 5.719477 4.864042 6.452092 36 H 5.961821 5.803196 4.323022 6.375239 6.415437 37 H 6.876143 4.697804 5.948922 5.370444 7.496859 38 H 3.671175 5.579674 5.076065 5.536382 3.129333 39 H 4.554634 7.206471 3.375042 7.309906 4.103657 40 H 4.637345 8.530632 2.164082 9.965350 5.932444 41 H 5.520185 9.390002 2.146713 9.746074 5.204357 42 H 1.080769 6.922280 4.803344 8.247468 3.149698 43 H 7.584211 1.081200 9.807875 2.945861 8.443351 44 H 3.135140 8.478633 5.778236 8.578780 1.081214 45 H 9.135220 2.738683 11.322549 2.164548 9.573011 46 H 7.324744 4.028955 8.748538 2.148133 7.001003 47 H 10.886043 5.076697 13.148446 3.409854 10.946966 48 H 9.440923 5.892835 11.027268 3.411061 8.806137 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792194 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451564 1.428562 32 H 6.810353 6.134345 8.076462 7.512706 8.386272 33 H 5.731533 4.910616 6.825374 6.149838 7.007783 34 H 7.024383 6.427628 8.244166 7.740477 8.562685 35 H 6.187689 4.660707 7.125546 5.841335 6.979654 36 H 7.661103 6.340254 8.715454 7.574276 8.680274 37 H 6.510430 5.573817 7.606952 6.818083 7.743818 38 H 6.874736 5.163578 7.721817 6.239554 7.448212 39 H 8.703997 6.881467 9.575343 7.946208 9.241387 40 H 11.149890 10.190508 12.375373 11.514567 12.545520 41 H 11.133027 9.363876 12.047848 10.426328 11.729269 42 H 9.279026 8.530740 10.407946 9.744515 10.622134 43 H 2.927624 4.311136 4.259505 5.312238 5.292664 44 H 9.750790 8.196596 10.477647 9.042525 10.155713 45 H 1.085285 3.406914 2.133561 3.878242 3.390369 46 H 3.396466 1.084717 3.876815 2.149190 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322634 3.301125 0.000000 34 H 9.925622 2.578085 1.778481 0.000000 35 H 8.218917 3.061667 4.289307 4.727589 0.000000 36 H 9.955182 2.501237 4.743047 4.520134 1.775669 37 H 9.049689 2.483913 4.905949 4.855761 1.774302 38 H 8.613378 4.033232 2.566551 3.473930 3.486813 39 H 10.381136 4.310109 4.507685 4.621387 3.490797 40 H 13.895164 4.521082 6.126003 4.662608 6.452896 41 H 12.859387 5.808309 6.569999 6.159636 5.525912 42 H 11.905282 4.726781 3.641134 2.544266 6.711831 43 H 6.626697 5.172365 4.590689 5.262701 5.934200 44 H 11.147211 6.857666 4.779879 5.184206 7.047445 45 H 4.583094 6.842705 5.943317 7.047353 6.647528 46 H 4.597681 5.562922 4.412364 5.915351 3.817369 47 H 2.673675 8.957278 7.720339 9.090136 8.141667 48 H 2.673387 8.041517 6.636448 8.266623 6.066290 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983301 4.821820 0.000000 39 H 3.133480 4.671950 2.394812 0.000000 40 H 4.961507 6.181005 6.006828 4.954202 0.000000 41 H 4.504951 6.274159 4.731743 2.501128 4.303173 42 H 6.195769 7.016012 4.496747 5.225002 4.233926 43 H 6.849216 5.674957 6.556650 8.261178 9.375910 44 H 7.091612 8.242637 3.648089 4.460355 6.723893 45 H 7.970129 6.712385 7.409507 9.223179 11.207072 46 H 5.513549 4.974406 4.242577 5.853908 9.416118 47 H 9.700376 8.515588 8.757376 10.637747 13.290275 48 H 7.821758 7.237654 6.324421 7.910296 11.839808 41 42 43 44 45 41 H 0.000000 42 H 5.989913 0.000000 43 H 10.432895 7.586887 0.000000 44 H 5.409527 4.166842 9.274816 0.000000 45 H 11.589663 9.337582 2.281324 10.236699 0.000000 46 H 8.334576 7.935288 4.777535 7.400791 4.298856 47 H 13.105013 11.246258 4.716262 11.429161 2.459479 48 H 10.351813 10.135887 6.332076 8.995613 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865715 0.0628060 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934379806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391782285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000001 -0.000003 -0.000001 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3368 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1444 408. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 5 cycles NFock= 5 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 0.000001093 -0.000001729 -0.000001656 2 9 0.000000719 -0.000001222 0.000000915 3 9 -0.000000844 0.000000848 0.000002657 4 8 -0.000000462 0.000000689 0.000000170 5 7 0.000000114 -0.000000720 0.000002547 6 7 0.000000296 -0.000000075 -0.000001372 7 7 -0.000000045 0.000000194 0.000002481 8 7 0.000000484 -0.000000385 0.000003875 9 7 -0.000000843 0.000001227 -0.000003390 10 6 0.000000053 -0.000000233 0.000000965 11 6 0.000000102 -0.000000056 -0.000000696 12 6 0.000000696 -0.000000565 0.000001198 13 6 -0.000000196 0.000000308 0.000000746 14 6 -0.000000396 0.000000395 -0.000001279 15 6 0.000000503 -0.000000655 -0.000000717 16 6 0.000000112 -0.000000478 0.000001682 17 6 -0.000000845 0.000001108 0.000001484 18 6 0.000000101 -0.000000729 -0.000002048 19 6 0.000000108 -0.000000158 0.000001864 20 6 -0.000001161 0.000001271 0.000002095 21 6 0.000000900 -0.000001071 0.000003187 22 6 0.000001273 -0.000001632 -0.000001625 23 6 -0.000000169 0.000000811 0.000002043 24 6 0.000000459 -0.000000282 -0.000002175 25 6 -0.000000666 0.000000417 0.000003923 26 6 0.000000831 -0.000000713 -0.000002771 27 6 -0.000000466 0.000000646 -0.000002147 28 6 0.000000186 -0.000000461 -0.000003035 29 6 -0.000000475 0.000000959 -0.000002014 30 6 -0.000000220 0.000000570 -0.000002995 31 6 -0.000000793 0.000000820 -0.000002991 32 1 0.000000537 -0.000000723 -0.000000557 33 1 0.000000505 -0.000000731 0.000000938 34 1 0.000000858 -0.000001423 0.000001013 35 1 -0.000000713 0.000001119 -0.000001310 36 1 -0.000000570 0.000000853 -0.000000870 37 1 -0.000000237 0.000000406 -0.000002070 38 1 -0.000000573 0.000000897 0.000001355 39 1 -0.000001101 0.000001579 0.000001415 40 1 0.000000469 -0.000000685 0.000002018 41 1 -0.000001476 0.000001999 0.000002252 42 1 0.000000953 -0.000001389 0.000003011 43 1 0.000001620 -0.000002083 -0.000002265 44 1 -0.000000532 0.000000703 0.000004172 45 1 0.000001018 -0.000001474 -0.000003035 46 1 -0.000000618 0.000000951 -0.000001413 47 1 0.000000590 -0.000000751 -0.000003561 48 1 -0.000001179 0.000001651 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004172 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000080 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 18 19 54 DE= 8.19D-12 DEPred=-3.77D-11 R=-2.17D-01 Trust test=-2.17D-01 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00130 0.00253 0.00343 0.00375 0.00636 Eigenvalues --- 0.00709 0.01012 0.01205 0.01457 0.01536 Eigenvalues --- 0.01818 0.01896 0.01925 0.02047 0.02060 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02175 Eigenvalues --- 0.02184 0.02197 0.02208 0.02217 0.02223 Eigenvalues --- 0.02244 0.02251 0.02260 0.02266 0.02429 Eigenvalues --- 0.02480 0.02511 0.02781 0.03334 0.04056 Eigenvalues --- 0.04891 0.05104 0.05364 0.05619 0.05646 Eigenvalues --- 0.05680 0.05910 0.06202 0.06702 0.06843 Eigenvalues --- 0.07872 0.08485 0.08553 0.09171 0.12583 Eigenvalues --- 0.13968 0.14922 0.15511 0.15961 0.15998 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16015 Eigenvalues --- 0.16065 0.16112 0.16219 0.16342 0.17181 Eigenvalues --- 0.17627 0.19944 0.20568 0.21560 0.22041 Eigenvalues --- 0.22490 0.22737 0.23139 0.23916 0.24166 Eigenvalues --- 0.24373 0.24705 0.24949 0.25003 0.25121 Eigenvalues --- 0.25285 0.25745 0.25867 0.26471 0.27396 Eigenvalues --- 0.28038 0.28704 0.30585 0.31703 0.32080 Eigenvalues --- 0.32800 0.33640 0.34243 0.34446 0.34452 Eigenvalues --- 0.34557 0.34643 0.34899 0.35200 0.35341 Eigenvalues --- 0.35364 0.35391 0.35461 0.35549 0.35552 Eigenvalues --- 0.35669 0.35910 0.35963 0.36069 0.36239 Eigenvalues --- 0.37056 0.40973 0.41739 0.42341 0.42671 Eigenvalues --- 0.43136 0.44515 0.44903 0.45428 0.45985 Eigenvalues --- 0.46552 0.46567 0.47217 0.47446 0.47735 Eigenvalues --- 0.48720 0.49098 0.49610 0.49739 0.52199 Eigenvalues --- 0.52939 0.53763 0.55061 0.56471 0.61076 Eigenvalues --- 0.63242 0.67043 1.26293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.43955671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50790 0.49210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.544439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633122 2.627135 2 9 0 -3.562615 -1.017887 1.751500 3 9 0 -6.953655 -0.906177 -1.480703 4 8 0 -0.769904 0.275559 -1.203628 5 7 0 -2.138746 1.986178 0.763999 6 7 0 1.556315 -1.068445 0.257634 7 7 0 -1.855258 2.696685 -0.349359 8 7 0 -3.726385 3.486128 0.631548 9 7 0 8.613571 0.928093 -1.745833 10 6 0 -1.497814 -0.216163 -0.101790 11 6 0 -0.873093 -1.582563 0.305067 12 6 0 -1.381774 0.793726 1.068043 13 6 0 -2.971743 -0.418640 -0.466324 14 6 0 -0.802277 -2.536244 -0.888874 15 6 0 0.489298 -1.406003 0.914279 16 6 0 -3.934333 -0.803306 0.467788 17 6 0 -3.417790 -0.208295 -1.772192 18 6 0 2.655890 -0.964237 1.077971 19 6 0 -5.274496 -0.973794 0.158914 20 6 0 -4.752357 -0.368206 -2.134180 21 6 0 -3.260874 2.458875 1.325308 22 6 0 2.411824 -1.233729 2.402341 23 6 0 -5.660372 -0.748563 -1.155948 24 6 0 3.943022 -0.572129 0.491624 25 6 0 -2.836149 3.584628 -0.383362 26 6 0 5.139551 -0.645111 1.221767 27 6 0 3.982850 -0.109168 -0.832845 28 6 0 6.342446 -0.258811 0.652506 29 6 0 5.180366 0.278291 -1.413949 30 6 0 6.367814 0.206433 -0.671252 31 6 0 7.605535 0.603998 -1.263515 32 1 0 -1.531104 -2.008904 1.069144 33 1 0 -0.331254 1.063729 1.198447 34 1 0 -1.765292 0.383509 2.000838 35 1 0 -0.133750 -2.135238 -1.652113 36 1 0 -1.794007 -2.674812 -1.327445 37 1 0 -0.424511 -3.511287 -0.570403 38 1 0 -0.985365 1.225226 -1.278096 39 1 0 -2.686365 0.082964 -2.517841 40 1 0 -5.988726 -1.269226 0.918743 41 1 0 -5.088820 -0.202966 -3.151952 42 1 0 -3.686950 2.035996 2.224026 43 1 0 3.095115 -1.209380 3.239905 44 1 0 -2.900659 4.328061 -1.165775 45 1 0 5.137207 -1.017635 2.241113 46 1 0 3.057379 -0.055817 -1.396109 47 1 0 7.264098 -0.319600 1.222229 48 1 0 5.204005 0.638198 -2.437603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545743 4.266734 6.301749 0.000000 5 N 4.998348 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820851 7 N 5.869879 4.596382 6.344620 2.787404 1.350834 8 N 7.094536 4.644056 5.845443 4.734596 2.188148 9 N 9.345255 12.817086 15.677161 9.421751 11.091939 10 C 3.815814 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593751 2.916355 6.358588 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423557 2.826787 14 C 3.952737 4.110529 6.391152 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983081 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330629 17 C 6.233199 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255104 9.944523 4.298704 5.638444 19 C 6.554623 2.338548 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883935 3.515759 5.730088 4.167411 1.340777 22 C 1.712540 6.013660 10.143841 5.040274 5.810306 23 C 7.505852 3.595327 1.342716 4.996777 4.854571 24 C 3.975753 7.623685 11.078773 5.079776 6.603561 25 C 7.016615 5.125284 6.190747 3.986495 2.087547 26 C 4.702805 8.726241 12.394238 6.453824 7.752860 27 C 4.966829 8.027369 10.984629 4.782695 6.664407 28 C 6.077176 9.994710 13.481690 7.369961 8.773997 29 C 6.285542 9.388283 12.191877 5.953986 7.824942 30 C 6.759533 10.294761 13.392335 7.157878 8.808461 31 C 8.184087 11.681113 14.638914 8.382090 10.048494 32 H 2.797450 2.361093 6.092765 3.311146 4.052532 33 H 3.241730 3.883386 7.410436 2.565851 2.075255 34 H 3.293173 2.292695 6.379931 3.357240 2.058589 35 H 4.400683 4.958848 6.931888 2.533333 5.181088 36 H 4.822417 3.918326 5.456512 3.125509 5.120333 37 H 3.893451 4.632059 7.088368 3.854928 5.911120 38 H 5.145230 4.566424 6.340695 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833090 40 H 6.972800 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369354 42 H 5.780644 3.092723 5.749153 4.832919 2.128638 43 H 2.449416 6.824763 11.106478 6.073583 6.613244 44 H 7.958336 6.125997 6.627458 4.578681 3.128731 45 H 4.435366 8.713589 12.651217 6.959351 8.009011 46 H 4.893292 7.393061 10.047440 3.846421 5.986277 47 H 6.780829 10.862111 14.484282 8.413334 9.692268 48 H 7.109438 9.856208 12.292659 6.110794 8.123010 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985046 2.255330 0.000000 9 N 7.602955 10.708615 12.824586 0.000000 10 C 3.191124 2.945122 4.383067 10.307876 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571667 2.419602 3.596771 10.384742 1.549791 13 C 4.631379 3.311415 4.125775 11.733301 1.531780 14 C 3.005307 5.365015 6.865205 10.069469 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152134 4.297592 12.858762 2.570172 17 C 5.440751 3.592334 4.418365 12.084938 2.544919 18 C 1.375819 5.982481 7.793489 6.859209 4.382317 19 C 6.832179 5.042018 4.744569 14.146506 3.860738 20 C 6.783100 4.579555 4.853633 13.434257 3.840023 21 C 6.065247 2.199277 1.324105 12.360325 3.507252 22 C 2.314948 6.420904 7.942945 7.768043 4.753039 23 C 7.360782 5.196077 4.986788 14.384179 4.326846 24 C 2.448970 6.709132 8.678066 5.391745 5.484664 25 C 6.430840 1.323535 1.353612 11.832565 4.039361 26 C 3.734749 7.909703 9.798996 4.832230 6.781623 27 C 2.827973 6.495389 8.631507 4.832498 5.530241 28 C 4.870163 8.771605 10.742736 3.509812 7.876577 29 C 4.212082 7.515450 9.685271 3.509885 6.823806 30 C 5.063464 8.597900 10.693294 2.592093 7.897529 31 C 6.457866 9.732504 11.845267 1.163531 9.213752 32 H 3.327937 4.925423 5.933474 10.929981 2.141521 33 H 2.999035 2.717506 4.209074 9.417913 2.165549 34 H 4.022438 3.298834 3.917536 11.047847 2.202771 35 H 2.764326 5.292281 7.051375 9.268679 2.819046 36 H 4.039498 5.460163 6.747512 11.021509 2.763135 37 H 3.252197 6.374544 7.830125 10.137883 3.497058 38 H 3.752270 1.945369 4.033808 9.614917 1.929741 39 H 5.198974 3.496367 4.752032 11.357764 2.709138 40 H 7.576610 5.867034 5.273903 15.005174 4.724270 41 H 7.518786 5.168987 5.457152 13.820709 4.711580 42 H 6.402818 3.227060 2.154165 12.972666 3.908191 43 H 3.358825 7.255781 8.682407 7.738199 5.766143 44 H 7.142338 2.102566 2.149661 12.019723 4.873398 45 H 4.093844 8.330744 10.071636 5.636196 7.082023 46 H 2.452239 5.727648 7.916831 5.653465 4.738222 47 H 5.836952 9.732961 11.645737 3.491018 8.861988 48 H 4.845883 7.644039 9.863177 3.491092 7.148450 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829124 20 C 4.740600 4.792197 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402005 5.991536 5.400927 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527320 6.982492 5.318025 3.578016 25 C 5.570223 3.465677 4.006423 6.469718 6.135867 26 C 6.153945 6.679937 8.288187 6.583047 4.722114 27 C 5.200569 5.762620 6.971118 5.365751 4.115718 28 C 7.344184 7.806669 9.382508 7.655693 5.970253 29 C 6.562176 7.034744 8.236540 6.632445 5.501237 30 C 7.522262 7.964055 9.362694 7.679833 6.298477 31 C 8.895427 9.286758 10.656459 8.982916 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088793 2.861094 4.219335 3.076709 35 H 2.163940 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703140 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711434 6.238338 5.568109 43 H 4.949668 5.363949 7.153193 5.830699 3.498211 44 H 6.419492 4.448425 4.798485 7.183214 6.978390 45 H 6.339647 6.866894 8.569953 6.883347 4.849163 46 H 4.546819 5.147800 6.111174 4.615923 3.708900 47 H 8.285538 8.718622 10.374655 8.627669 6.868263 48 H 7.027456 7.462321 8.476185 6.967860 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439580 4.090590 6.840099 4.147092 4.710092 22 C 6.648419 7.243110 1.373371 8.011245 8.523769 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709656 1.467740 9.232262 9.085485 25 C 4.602655 4.080860 7.279434 5.197963 4.728860 26 C 9.106530 9.076491 2.508205 10.473302 10.449350 27 C 8.053276 7.460675 2.478545 9.350380 8.835407 28 C 10.292851 10.057034 3.777479 11.649385 11.439941 29 C 9.369552 8.619361 3.758526 10.646395 9.979763 30 C 10.413991 9.856069 4.267157 11.731388 11.230697 31 C 11.753572 11.064911 5.695692 13.054038 12.426614 32 H 2.755105 3.856808 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612504 5.446813 5.718653 34 H 2.909211 4.161339 4.713274 4.189208 5.156162 35 H 4.551094 3.809521 4.075132 5.572794 4.968533 36 H 3.362498 2.986332 5.339820 4.149280 3.837068 37 H 4.553004 4.616684 4.323594 5.522057 5.572666 38 H 3.982394 2.866322 4.858347 5.029645 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347716 4.591192 7.109603 3.980430 5.090111 43 H 7.567210 8.278963 2.219678 8.921793 9.548360 44 H 5.483424 4.605832 7.994876 5.958152 5.140186 45 H 9.245727 9.484178 2.740928 10.617958 10.833671 46 H 7.274399 6.487873 2.665989 8.525310 7.850752 47 H 11.234234 11.094219 4.655314 12.600593 12.476500 48 H 9.696827 8.688767 4.628170 10.915100 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711888 8.834997 0.000000 24 C 7.859906 2.536360 9.745296 0.000000 25 C 2.089800 7.649701 5.229692 8.000086 0.000000 26 C 8.956148 3.029970 11.059050 1.403609 9.169456 27 C 7.982732 3.768181 9.669796 1.403615 7.768199 28 C 10.003111 4.411596 12.148169 2.425137 10.004582 29 C 9.138544 4.951272 10.892318 2.425992 8.732610 30 C 10.088180 5.212571 12.075769 2.799652 9.808568 31 C 11.323489 6.617430 13.335115 4.228213 10.894383 32 H 4.797788 4.233792 4.856990 5.688928 5.924569 33 H 3.247337 3.775202 6.101400 4.630882 3.889929 34 H 2.645798 4.497218 5.139897 5.981289 4.132591 35 H 6.304746 4.871475 5.719493 4.864051 6.452098 36 H 5.961840 5.803192 4.323035 6.375248 6.415446 37 H 6.876155 4.697794 5.948928 5.370465 7.496865 38 H 3.671178 5.579692 5.076067 5.536369 3.129334 39 H 4.554647 7.206483 3.375042 7.309911 4.103667 40 H 4.637371 8.530625 2.164082 9.965339 5.932463 41 H 5.520203 9.390011 2.146713 9.746081 5.204372 42 H 1.080769 6.922279 4.803372 8.247424 3.149698 43 H 7.584218 1.081200 9.807876 2.945859 8.443368 44 H 3.135141 8.478646 5.778254 8.578741 1.081214 45 H 9.135239 2.738687 11.322550 2.164548 9.573040 46 H 7.324623 4.028951 8.748529 2.148133 7.000869 47 H 10.886027 5.076698 13.148448 3.409854 10.946959 48 H 9.440791 5.892830 11.027259 3.411061 8.805989 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134350 8.076460 7.512711 8.386274 33 H 5.731526 4.910533 6.825353 6.149754 7.007727 34 H 7.024377 6.427568 8.244150 7.740414 8.562642 35 H 6.187679 4.660746 7.125543 5.841376 6.979673 36 H 7.661096 6.340286 8.715454 7.574310 8.680292 37 H 6.510424 5.573878 7.606958 6.818146 7.743854 38 H 6.874741 5.163527 7.721813 6.239501 7.448183 39 H 8.704006 6.881465 9.575351 7.946205 9.241390 40 H 11.149883 10.190492 12.375364 11.514550 12.545506 41 H 11.133036 9.363881 12.047858 10.426334 11.729277 42 H 9.279008 8.530652 10.407911 9.744418 10.622062 43 H 2.927626 4.311128 4.259504 5.312230 5.292658 44 H 9.750784 8.196496 10.477621 9.042410 10.155637 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322573 3.301125 0.000000 34 H 9.925574 2.578088 1.778482 0.000000 35 H 8.218939 3.061666 4.289300 4.727586 0.000000 36 H 9.955203 2.501238 4.743044 4.520135 1.775669 37 H 9.049730 2.483911 4.905945 4.855760 1.774302 38 H 8.613344 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310104 4.507687 4.621381 3.490809 40 H 13.895148 4.521077 6.126002 4.662602 6.452908 41 H 12.859395 5.808305 6.570002 6.159630 5.525931 42 H 11.905200 4.726800 3.641128 2.544267 6.711846 43 H 6.626690 5.172364 4.590706 5.262712 5.934191 44 H 11.147121 6.857672 4.779880 5.184206 7.047450 45 H 4.583094 6.842697 5.943341 7.047371 6.647499 46 H 4.597680 5.562930 4.412248 5.915270 3.817438 47 H 2.673675 8.957274 7.720333 9.090132 8.141655 48 H 2.673386 8.041525 6.636342 8.266543 6.066348 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821818 0.000000 39 H 3.133477 4.671952 2.394813 0.000000 40 H 4.961522 6.181010 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731745 2.501129 4.303173 42 H 6.195796 7.016030 4.496751 5.225017 4.233961 43 H 6.849211 5.674944 6.556672 8.261192 9.375902 44 H 7.091618 8.242642 3.648089 4.460364 6.723912 45 H 7.970104 6.712349 7.409530 9.223190 11.207067 46 H 5.513600 4.974497 4.242496 5.853899 9.416099 47 H 9.700367 8.515580 8.757383 10.637758 13.290269 48 H 7.821807 7.237738 6.324347 7.910289 11.839787 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432905 7.586889 0.000000 44 H 5.409543 4.166842 9.274835 0.000000 45 H 11.589671 9.337596 2.281336 10.236730 0.000000 46 H 8.334578 7.935177 4.777526 7.400652 4.298856 47 H 13.105024 11.246239 4.716264 11.429156 2.459480 48 H 10.351817 10.135764 6.332066 8.995456 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933684016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391087455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2604. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2604. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3066 378. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001253 -0.000001721 -0.000001416 2 9 0.000000842 -0.000001203 0.000001041 3 9 -0.000000683 0.000000884 0.000002670 4 8 -0.000000577 0.000000761 0.000000530 5 7 0.000000287 -0.000000523 0.000002335 6 7 0.000000124 -0.000000180 -0.000001400 7 7 -0.000000164 0.000000237 0.000002684 8 7 0.000000232 -0.000000450 0.000004062 9 7 -0.000000810 0.000001201 -0.000003377 10 6 -0.000000030 0.000000041 0.000000625 11 6 0.000000188 -0.000000243 -0.000000604 12 6 0.000000509 -0.000000737 0.000001191 13 6 -0.000000177 0.000000268 0.000001119 14 6 -0.000000373 0.000000577 -0.000001256 15 6 0.000000439 -0.000000606 -0.000001125 16 6 0.000000245 -0.000000353 0.000001334 17 6 -0.000000831 0.000001119 0.000001473 18 6 0.000000525 -0.000000702 -0.000001856 19 6 0.000000042 -0.000000175 0.000001810 20 6 -0.000000982 0.000001331 0.000002012 21 6 0.000000635 -0.000000951 0.000003159 22 6 0.000001131 -0.000001555 -0.000001858 23 6 -0.000000488 0.000000683 0.000002191 24 6 0.000000253 -0.000000290 -0.000002186 25 6 -0.000000163 0.000000170 0.000003655 26 6 0.000000600 -0.000000749 -0.000002781 27 6 -0.000000382 0.000000557 -0.000001881 28 6 0.000000318 -0.000000348 -0.000003144 29 6 -0.000000593 0.000000960 -0.000002196 30 6 -0.000000293 0.000000488 -0.000002801 31 6 -0.000000628 0.000000893 -0.000003104 32 1 0.000000527 -0.000000731 -0.000000567 33 1 0.000000555 -0.000000805 0.000000880 34 1 0.000000940 -0.000001342 0.000001092 35 1 -0.000000747 0.000001062 -0.000001301 36 1 -0.000000585 0.000000836 -0.000000892 37 1 -0.000000218 0.000000347 -0.000002078 38 1 -0.000000585 0.000000821 0.000001294 39 1 -0.000001158 0.000001612 0.000001339 40 1 0.000000461 -0.000000680 0.000001991 41 1 -0.000001452 0.000002000 0.000002270 42 1 0.000001015 -0.000001514 0.000003075 43 1 0.000001535 -0.000002101 -0.000002214 44 1 -0.000000584 0.000000732 0.000004208 45 1 0.000001059 -0.000001431 -0.000003028 46 1 -0.000000652 0.000000927 -0.000001441 47 1 0.000000574 -0.000000739 -0.000003564 48 1 -0.000001135 0.000001622 -0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000016 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 18 19 55 DE= -5.05D-11 DEPred=-3.54D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00108 0.00230 0.00353 0.00375 0.00645 Eigenvalues --- 0.00707 0.01015 0.01239 0.01459 0.01537 Eigenvalues --- 0.01816 0.01894 0.01926 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02168 0.02177 Eigenvalues --- 0.02184 0.02197 0.02208 0.02219 0.02223 Eigenvalues --- 0.02244 0.02251 0.02260 0.02267 0.02434 Eigenvalues --- 0.02480 0.02512 0.02782 0.03331 0.04059 Eigenvalues --- 0.04891 0.05136 0.05378 0.05619 0.05648 Eigenvalues --- 0.05680 0.05917 0.06209 0.06706 0.06832 Eigenvalues --- 0.07855 0.08524 0.08564 0.09182 0.12631 Eigenvalues --- 0.14211 0.14949 0.15647 0.15962 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16015 Eigenvalues --- 0.16075 0.16113 0.16260 0.16349 0.17203 Eigenvalues --- 0.17652 0.19924 0.20599 0.21781 0.22048 Eigenvalues --- 0.22522 0.22745 0.23146 0.23921 0.24171 Eigenvalues --- 0.24418 0.24697 0.24951 0.25002 0.25123 Eigenvalues --- 0.25298 0.25785 0.25878 0.26470 0.27403 Eigenvalues --- 0.28021 0.28739 0.30615 0.31760 0.32194 Eigenvalues --- 0.32871 0.33680 0.34245 0.34452 0.34457 Eigenvalues --- 0.34574 0.34641 0.34893 0.35224 0.35342 Eigenvalues --- 0.35365 0.35407 0.35466 0.35553 0.35566 Eigenvalues --- 0.35676 0.35918 0.35977 0.36121 0.36240 Eigenvalues --- 0.37059 0.41052 0.41764 0.42343 0.42708 Eigenvalues --- 0.43135 0.44592 0.44920 0.45529 0.46058 Eigenvalues --- 0.46553 0.46792 0.47323 0.47473 0.47766 Eigenvalues --- 0.49095 0.49124 0.49728 0.49887 0.52205 Eigenvalues --- 0.52963 0.53800 0.55163 0.56500 0.61170 Eigenvalues --- 0.63245 0.67146 1.26311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.86795013D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74677 0.25323 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 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0.00000 -0.00000 0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02246 -0.00000 -0.00000 0.00000 -0.00000 0.02246 D103 0.00784 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 0.00000 -0.00000 0.00000 -0.00000 -3.12116 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 -0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.963374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633107 2.627138 2 9 0 -3.562619 -1.017896 1.751495 3 9 0 -6.953650 -0.906182 -1.480717 4 8 0 -0.769903 0.275571 -1.203620 5 7 0 -2.138756 1.986177 0.764009 6 7 0 1.556317 -1.068443 0.257634 7 7 0 -1.855266 2.696691 -0.349344 8 7 0 -3.726402 3.486120 0.631556 9 7 0 8.613578 0.928067 -1.745845 10 6 0 -1.497814 -0.216158 -0.101786 11 6 0 -0.873090 -1.582558 0.305069 12 6 0 -1.381781 0.793727 1.068052 13 6 0 -2.971742 -0.418638 -0.466324 14 6 0 -0.802273 -2.536235 -0.888876 15 6 0 0.489299 -1.405996 0.914280 16 6 0 -3.934333 -0.803311 0.467783 17 6 0 -3.417786 -0.208288 -1.772193 18 6 0 2.655892 -0.964231 1.077972 19 6 0 -5.274495 -0.973802 0.158905 20 6 0 -4.752352 -0.368201 -2.134185 21 6 0 -3.260889 2.458867 1.325315 22 6 0 2.411825 -1.233717 2.402342 23 6 0 -5.660369 -0.748566 -1.155957 24 6 0 3.943025 -0.572128 0.491622 25 6 0 -2.836161 3.584630 -0.383348 26 6 0 5.139552 -0.645098 1.221770 27 6 0 3.982856 -0.109187 -0.832853 28 6 0 6.342449 -0.258804 0.652506 29 6 0 5.180373 0.278265 -1.413960 30 6 0 6.367819 0.206420 -0.671259 31 6 0 7.605541 0.603978 -1.263525 32 1 0 -1.531101 -2.008901 1.069144 33 1 0 -0.331262 1.063733 1.198459 34 1 0 -1.765301 0.383506 2.000844 35 1 0 -0.133748 -2.135226 -1.652114 36 1 0 -1.794003 -2.674805 -1.327446 37 1 0 -0.424504 -3.511278 -0.570407 38 1 0 -0.985366 1.225236 -1.278085 39 1 0 -2.686360 0.082977 -2.517838 40 1 0 -5.988726 -1.269239 0.918731 41 1 0 -5.088813 -0.202958 -3.151957 42 1 0 -3.686968 2.035982 2.224028 43 1 0 3.095116 -1.209365 3.239906 44 1 0 -2.900671 4.328065 -1.165759 45 1 0 5.137207 -1.017605 2.241121 46 1 0 3.057386 -0.055846 -1.396121 47 1 0 7.264099 -0.319583 1.222232 48 1 0 5.204015 0.638157 -2.437619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454818 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545736 4.266734 6.301749 0.000000 5 N 4.998341 3.467992 6.048780 2.944741 0.000000 6 N 2.562173 5.332699 8.687216 3.058257 4.820860 7 N 5.869870 4.596383 6.344621 2.787404 1.350834 8 N 7.094530 4.644056 5.845438 4.734595 2.188148 9 N 9.345255 12.817096 15.677160 9.421756 11.091964 10 C 3.815810 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593745 2.916355 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952741 4.110525 6.391148 2.829552 4.997042 15 C 1.749197 4.155670 7.834750 2.983079 4.293728 16 C 5.234938 1.353564 3.594927 3.737806 3.330629 17 C 6.233197 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255109 9.944524 4.298702 5.638451 19 C 6.554625 2.338548 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557796 21 C 5.883929 3.515758 5.730083 4.167410 1.340777 22 C 1.712540 6.013665 10.143843 5.040269 5.810305 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975754 7.623692 11.078774 5.079777 6.603574 25 C 7.016607 5.125284 6.190745 3.986494 2.087547 26 C 4.702805 8.726246 12.394238 6.453822 7.752866 27 C 4.966830 8.027379 10.984630 4.782701 6.664433 28 C 6.077177 9.994717 13.481690 7.369960 8.774008 29 C 6.285542 9.388293 12.191877 5.953993 7.824970 30 C 6.759533 10.294770 13.392335 7.157882 8.808482 31 C 8.184087 11.681122 14.638914 8.382095 10.048517 32 H 2.797451 2.361093 6.092767 3.311147 4.052531 33 H 3.241720 3.883387 7.410436 2.565851 2.075255 34 H 3.293168 2.292696 6.379931 3.357240 2.058589 35 H 4.400686 4.958845 6.931882 2.533334 5.181088 36 H 4.822420 3.918320 5.456508 3.125513 5.120332 37 H 3.893458 4.632057 7.088366 3.854929 5.911120 38 H 5.145222 4.566424 6.340695 0.976644 2.465662 39 H 6.426911 4.495215 4.501535 2.331752 3.833088 40 H 6.972803 2.577337 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762141 5.369352 42 H 5.780641 3.092720 5.749145 4.832917 2.128638 43 H 2.449416 6.824768 11.106480 6.073577 6.613242 44 H 7.958327 6.125998 6.627457 4.578681 3.128731 45 H 4.435366 8.713593 12.651217 6.959346 8.009008 46 H 4.893293 7.393071 10.047441 3.846432 5.986311 47 H 6.780830 10.862117 14.484281 8.413332 9.692275 48 H 7.109439 9.856219 12.292658 6.110804 8.123046 6 7 8 9 10 6 N 0.000000 7 N 5.116987 0.000000 8 N 6.985054 2.255330 0.000000 9 N 7.602954 10.708639 12.824617 0.000000 10 C 3.191127 2.945122 4.383065 10.307883 0.000000 11 C 2.483664 4.439019 5.825760 10.025286 1.556553 12 C 3.571677 2.419602 3.596771 10.384762 1.549791 13 C 4.631381 3.311416 4.125771 11.733305 1.531780 14 C 3.005304 5.365016 6.865202 10.069461 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501064 4.152136 4.297590 12.858768 2.570171 17 C 5.440751 3.592335 4.418360 12.084938 2.544919 18 C 1.375819 5.982485 7.793497 6.859210 4.382319 19 C 6.832181 5.042019 4.744565 14.146510 3.860738 20 C 6.783100 4.579555 4.853626 13.434255 3.840023 21 C 6.065256 2.199277 1.324105 12.360354 3.507251 22 C 2.314948 6.420900 7.942946 7.768044 4.753038 23 C 7.360782 5.196078 4.986782 14.384180 4.326845 24 C 2.448970 6.709142 8.678080 5.391745 5.484668 25 C 6.430848 1.323535 1.353612 11.832593 4.039361 26 C 3.734749 7.909705 9.799003 4.832229 6.781624 27 C 2.827972 6.495415 8.631535 4.832498 5.530249 28 C 4.870163 8.771612 10.742749 3.509812 7.876579 29 C 4.212081 7.515478 9.685304 3.509885 6.823814 30 C 5.063464 8.597919 10.693318 2.592093 7.897535 31 C 6.457865 9.732525 11.845295 1.163531 9.213759 32 H 3.327937 4.925423 5.933473 10.929980 2.141521 33 H 2.999047 2.717505 4.209075 9.417936 2.165549 34 H 4.022447 3.298834 3.917536 11.047867 2.202771 35 H 2.764324 5.292282 7.051372 9.268671 2.819045 36 H 4.039495 5.460166 6.747508 11.021501 2.763135 37 H 3.252191 6.374545 7.830123 10.137868 3.497058 38 H 3.752273 1.945370 4.033807 9.614928 1.929741 39 H 5.198974 3.496367 4.752026 11.357762 2.709138 40 H 7.576612 5.867036 5.273900 15.005180 4.724269 41 H 7.518785 5.168987 5.457145 13.820705 4.711580 42 H 6.402828 3.227060 2.154165 12.972695 3.908189 43 H 3.358825 7.255775 8.682407 7.738201 5.766141 44 H 7.142345 2.102566 2.149661 12.019751 4.873398 45 H 4.093846 8.330738 10.071634 5.636195 7.082022 46 H 2.452237 5.727683 7.916867 5.653465 4.738234 47 H 5.836952 9.732964 11.645746 3.491018 8.861989 48 H 4.845882 7.644076 9.863219 3.491092 7.148460 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827969 4.486771 17 C 3.560774 3.635429 1.395885 3.611163 4.890497 18 C 3.665164 4.403785 5.861126 4.277686 2.217222 19 C 4.445707 4.370804 2.449854 4.851784 5.829126 20 C 4.740600 4.792196 2.440261 4.674857 6.151835 21 C 4.803707 2.523871 3.402001 5.991534 5.400929 22 C 3.912917 4.503588 6.154381 4.781119 2.437235 23 C 5.074265 5.062726 2.795202 5.183453 6.522002 24 C 4.924504 5.527331 6.982495 5.318021 3.578016 25 C 5.570223 3.465677 4.006422 6.469717 6.135868 26 C 6.153946 6.679943 8.288187 6.583048 4.722115 27 C 5.200568 5.762641 6.971123 5.365740 4.115717 28 C 7.344184 7.806678 9.382509 7.655691 5.970254 29 C 6.562175 7.034767 8.236545 6.632434 5.501237 30 C 7.522262 7.964071 9.362697 7.679827 6.298477 31 C 8.895427 9.286776 10.656463 8.982909 7.708679 32 H 1.094787 2.806604 2.638570 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187910 2.617947 34 H 2.745378 1.088793 2.861094 4.219335 3.076713 35 H 2.163940 4.187559 3.522355 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745765 3.881456 2.131143 3.614357 4.907269 40 H 5.161829 5.049957 3.426965 5.636667 6.479471 41 H 5.623756 5.704729 3.426533 5.379604 7.006919 42 H 4.969320 2.862406 3.711429 6.238333 5.568112 43 H 4.949668 5.363948 7.153193 5.830701 3.498211 44 H 6.419492 4.448425 4.798484 7.183213 6.978390 45 H 6.339649 6.866893 8.569952 6.883353 4.849165 46 H 4.546817 5.147827 6.111181 4.615907 3.708899 47 H 8.285539 8.718628 10.374656 8.627670 6.868263 48 H 7.027454 7.462348 8.476192 6.967845 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620370 6.751626 0.000000 19 C 1.385823 2.786129 7.983471 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439577 4.090585 6.840108 4.147088 4.710086 22 C 6.648421 7.243109 1.373371 8.011247 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880786 7.709655 1.467740 9.232265 9.085485 25 C 4.602654 4.080858 7.279439 5.197962 4.728857 26 C 9.106532 9.076490 2.508205 10.473305 10.449348 27 C 8.053282 7.460676 2.478545 9.350385 8.835407 28 C 10.292855 10.057033 3.777479 11.649388 11.439939 29 C 9.369559 8.619362 3.758526 10.646400 9.979763 30 C 10.413996 9.856069 4.267157 11.731392 11.230696 31 C 11.753578 11.064912 5.695692 13.054042 12.426613 32 H 2.755106 3.856811 4.315359 3.989106 4.830080 33 H 4.123331 4.468718 3.612513 5.446813 5.718652 34 H 2.909212 4.161339 4.713283 4.189209 5.156162 35 H 4.551089 3.809517 4.075131 5.572788 4.968528 36 H 3.362492 2.986333 5.339818 4.149274 3.837067 37 H 4.553002 4.616684 4.323591 5.522055 5.572666 38 H 3.982394 2.866322 4.858346 5.029645 4.178772 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651463 1.083857 3.414789 41 H 3.846526 2.167050 8.857329 3.404480 1.084606 42 H 3.347711 4.591186 7.109613 3.980424 5.090104 43 H 7.567213 8.278961 2.219678 8.921796 9.548359 44 H 5.483424 4.605830 7.994880 5.958152 5.140184 45 H 9.245728 9.484176 2.740928 10.617960 10.833670 46 H 7.274406 6.487875 2.665989 8.525315 7.850753 47 H 11.234237 11.094217 4.655315 12.600595 12.476498 48 H 9.696834 8.688769 4.628170 10.915105 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711883 8.834998 0.000000 24 C 7.859921 2.536361 9.745297 0.000000 25 C 2.089800 7.649699 5.229690 8.000098 0.000000 26 C 8.956156 3.029970 11.059050 1.403609 9.169460 27 C 7.982759 3.768182 9.669798 1.403615 7.768226 28 C 10.003125 4.411596 12.148170 2.425137 10.004591 29 C 9.138575 4.951273 10.892319 2.425993 8.732641 30 C 10.088203 5.212572 12.075770 2.799652 9.808590 31 C 11.323516 6.617431 13.335116 4.228214 10.894409 32 H 4.797786 4.233792 4.856992 5.688928 5.924568 33 H 3.247338 3.775201 6.101400 4.630896 3.889929 34 H 2.645798 4.497221 5.139897 5.981302 4.132591 35 H 6.304743 4.871476 5.719487 4.864048 6.452096 36 H 5.961836 5.803192 4.323031 6.375245 6.415445 37 H 6.876152 4.697796 5.948927 5.370457 7.496865 38 H 3.671177 5.579687 5.076067 5.536373 3.129334 39 H 4.554642 7.206480 3.375042 7.309909 4.103664 40 H 4.637368 8.530629 2.164082 9.965343 5.932463 41 H 5.520197 9.390009 2.146713 9.746079 5.204369 42 H 1.080769 6.922284 4.803365 8.247440 3.149698 43 H 7.584220 1.081200 9.807878 2.945859 8.443364 44 H 3.135141 8.478642 5.778253 8.578752 1.081214 45 H 9.135238 2.738686 11.322551 2.164548 9.573035 46 H 7.324657 4.028952 8.748531 2.148133 7.000905 47 H 10.886036 5.076698 13.148448 3.409854 10.946964 48 H 9.440829 5.892831 11.027261 3.411061 8.806030 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512710 8.386273 33 H 5.731532 4.910560 6.825364 6.149782 7.007747 34 H 7.024385 6.427589 8.244160 7.740436 8.562659 35 H 6.187681 4.660735 7.125543 5.841364 6.979667 36 H 7.661096 6.340277 8.715452 7.574300 8.680286 37 H 6.510423 5.573860 7.606954 6.818127 7.743842 38 H 6.874740 5.163541 7.721815 6.239515 7.448191 39 H 8.704003 6.881464 9.575348 7.946205 9.241388 40 H 11.149887 10.190497 12.375368 11.514555 12.545511 41 H 11.133033 9.363878 12.047854 10.426331 11.729274 42 H 9.279018 8.530679 10.407926 9.744448 10.622087 43 H 2.927626 4.311130 4.259504 5.312232 5.292659 44 H 9.750786 8.196523 10.477629 9.042441 10.155658 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322595 3.301124 0.000000 34 H 9.925593 2.578086 1.778482 0.000000 35 H 8.218932 3.061666 4.289303 4.727587 0.000000 36 H 9.955196 2.501237 4.743045 4.520133 1.775669 37 H 9.049716 2.483912 4.905946 4.855760 1.774302 38 H 8.613354 4.033232 2.566555 3.473929 3.486812 39 H 10.381136 4.310107 4.507686 4.621381 3.490806 40 H 13.895153 4.521078 6.126002 4.662602 6.452902 41 H 12.859391 5.808308 6.570001 6.159629 5.525925 42 H 11.905227 4.726796 3.641129 2.544267 6.711842 43 H 6.626691 5.172364 4.590703 5.262714 5.934193 44 H 11.147146 6.857672 4.779879 5.184206 7.047449 45 H 4.583094 6.842699 5.943338 7.047372 6.647505 46 H 4.597680 5.562928 4.412283 5.915295 3.817419 47 H 2.673675 8.957275 7.720340 9.090139 8.141656 48 H 2.673386 8.041523 6.636375 8.266569 6.066332 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821819 0.000000 39 H 3.133481 4.671954 2.394812 0.000000 40 H 4.961515 6.181006 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731745 2.501129 4.303173 42 H 6.195789 7.016027 4.496750 5.225011 4.233955 43 H 6.849212 5.674946 6.556665 8.261189 9.375907 44 H 7.091619 8.242642 3.648089 4.460361 6.723913 45 H 7.970109 6.712356 7.409524 9.223187 11.207070 46 H 5.513587 4.974472 4.242517 5.853900 9.416104 47 H 9.700368 8.515579 8.757381 10.637755 13.290272 48 H 7.821793 7.237714 6.324367 7.910289 11.839793 41 42 43 44 45 41 H 0.000000 42 H 5.989928 0.000000 43 H 10.432903 7.586893 0.000000 44 H 5.409540 4.166842 9.274830 0.000000 45 H 11.589669 9.337599 2.281333 10.236723 0.000000 46 H 8.334576 7.935209 4.777529 7.400688 4.298856 47 H 13.105021 11.246251 4.716263 11.429159 2.459480 48 H 10.351814 10.135801 6.332068 8.995498 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931353490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388756835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3161 623. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001264 -0.000001726 -0.000001456 2 9 0.000000846 -0.000001196 0.000001060 3 9 -0.000000665 0.000000889 0.000002682 4 8 -0.000000580 0.000000762 0.000000519 5 7 0.000000219 -0.000000532 0.000002412 6 7 0.000000141 -0.000000137 -0.000001473 7 7 -0.000000123 0.000000158 0.000002599 8 7 0.000000253 -0.000000500 0.000004145 9 7 -0.000000752 0.000001246 -0.000003405 10 6 -0.000000020 -0.000000003 0.000000637 11 6 0.000000139 -0.000000185 -0.000000608 12 6 0.000000489 -0.000000720 0.000001190 13 6 -0.000000214 0.000000265 0.000001110 14 6 -0.000000366 0.000000556 -0.000001283 15 6 0.000000434 -0.000000646 -0.000001030 16 6 0.000000201 -0.000000354 0.000001254 17 6 -0.000000803 0.000001105 0.000001526 18 6 0.000000463 -0.000000713 -0.000001848 19 6 0.000000115 -0.000000163 0.000001863 20 6 -0.000000974 0.000001330 0.000002010 21 6 0.000000677 -0.000000935 0.000003149 22 6 0.000001124 -0.000001590 -0.000001802 23 6 -0.000000537 0.000000686 0.000002176 24 6 0.000000294 -0.000000290 -0.000002186 25 6 -0.000000219 0.000000239 0.000003659 26 6 0.000000673 -0.000000778 -0.000002754 27 6 -0.000000372 0.000000615 -0.000001987 28 6 0.000000339 -0.000000326 -0.000003268 29 6 -0.000000452 0.000000979 -0.000002105 30 6 -0.000000195 0.000000542 -0.000002877 31 6 -0.000000926 0.000000772 -0.000002956 32 1 0.000000540 -0.000000731 -0.000000582 33 1 0.000000552 -0.000000794 0.000000883 34 1 0.000000949 -0.000001341 0.000001077 35 1 -0.000000747 0.000001058 -0.000001298 36 1 -0.000000572 0.000000840 -0.000000880 37 1 -0.000000221 0.000000357 -0.000002068 38 1 -0.000000572 0.000000819 0.000001297 39 1 -0.000001157 0.000001595 0.000001338 40 1 0.000000451 -0.000000671 0.000001983 41 1 -0.000001463 0.000001995 0.000002250 42 1 0.000001042 -0.000001471 0.000003040 43 1 0.000001544 -0.000002100 -0.000002216 44 1 -0.000000572 0.000000728 0.000004189 45 1 0.000001046 -0.000001457 -0.000003030 46 1 -0.000000670 0.000000942 -0.000001420 47 1 0.000000548 -0.000000764 -0.000003567 48 1 -0.000001167 0.000001644 -0.000001944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004189 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000041 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 18 19 56 DE= 4.23D-11 DEPred=-3.96D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00277 0.00329 0.00375 0.00632 Eigenvalues --- 0.00709 0.01008 0.01202 0.01461 0.01536 Eigenvalues --- 0.01819 0.01894 0.01924 0.02047 0.02060 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02176 Eigenvalues --- 0.02184 0.02197 0.02208 0.02217 0.02223 Eigenvalues --- 0.02244 0.02252 0.02260 0.02267 0.02431 Eigenvalues --- 0.02477 0.02511 0.02782 0.03334 0.04051 Eigenvalues --- 0.04894 0.05104 0.05363 0.05617 0.05647 Eigenvalues --- 0.05680 0.05916 0.06200 0.06700 0.06865 Eigenvalues --- 0.07858 0.08496 0.08559 0.09176 0.12521 Eigenvalues --- 0.13901 0.14917 0.15520 0.15960 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16016 Eigenvalues --- 0.16074 0.16115 0.16239 0.16341 0.17188 Eigenvalues --- 0.17625 0.19952 0.20590 0.21620 0.22034 Eigenvalues --- 0.22494 0.22740 0.23093 0.23901 0.24155 Eigenvalues --- 0.24371 0.24686 0.24950 0.25003 0.25133 Eigenvalues --- 0.25281 0.25769 0.25859 0.26465 0.27392 Eigenvalues --- 0.28043 0.28719 0.30623 0.31716 0.32109 Eigenvalues --- 0.32812 0.33676 0.34236 0.34450 0.34452 Eigenvalues --- 0.34563 0.34636 0.34897 0.35195 0.35340 Eigenvalues --- 0.35365 0.35386 0.35461 0.35552 0.35557 Eigenvalues --- 0.35678 0.35915 0.35969 0.36097 0.36230 Eigenvalues --- 0.37074 0.40888 0.41737 0.42331 0.42628 Eigenvalues --- 0.43133 0.44531 0.44924 0.45480 0.45985 Eigenvalues --- 0.46552 0.46612 0.47281 0.47454 0.47740 Eigenvalues --- 0.48854 0.49104 0.49711 0.49719 0.52199 Eigenvalues --- 0.52879 0.53760 0.54982 0.56471 0.61115 Eigenvalues --- 0.63219 0.66958 1.26294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.38539797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39396939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 -0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 -0.00001 -0.00001 3.12620 D5 -2.85307 -0.00000 0.00000 0.00001 0.00001 -2.85306 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34132 0.00000 0.00000 0.00001 0.00001 1.34133 D8 3.00613 0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01168 0.00000 0.00000 0.00000 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D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00001 -0.00001 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.380729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633143 2.627136 2 9 0 -3.562609 -1.017864 1.751512 3 9 0 -6.953665 -0.906171 -1.480674 4 8 0 -0.769906 0.275532 -1.203646 5 7 0 -2.138725 1.986180 0.763971 6 7 0 1.556309 -1.068452 0.257636 7 7 0 -1.855236 2.696674 -0.349395 8 7 0 -3.726353 3.486140 0.631512 9 7 0 8.613555 0.928150 -1.745809 10 6 0 -1.497812 -0.216175 -0.101798 11 6 0 -0.873097 -1.582574 0.305072 12 6 0 -1.381759 0.793726 1.068024 13 6 0 -2.971745 -0.418647 -0.466321 14 6 0 -0.802287 -2.536265 -0.888862 15 6 0 0.489294 -1.406015 0.914281 16 6 0 -3.934332 -0.803296 0.467800 17 6 0 -3.417797 -0.208314 -1.772190 18 6 0 2.655885 -0.964247 1.077973 19 6 0 -5.274497 -0.973780 0.158935 20 6 0 -4.752367 -0.368221 -2.134169 21 6 0 -3.260847 2.458891 1.325281 22 6 0 2.411823 -1.233748 2.402341 23 6 0 -5.660379 -0.748561 -1.155928 24 6 0 3.943015 -0.572128 0.491628 25 6 0 -2.836120 3.584624 -0.383402 26 6 0 5.139554 -0.645175 1.221749 27 6 0 3.982831 -0.109092 -0.832815 28 6 0 6.342447 -0.258860 0.652493 29 6 0 5.180344 0.278382 -1.413913 30 6 0 6.367802 0.206462 -0.671238 31 6 0 7.605521 0.604042 -1.263496 32 1 0 -1.531111 -2.008904 1.069152 33 1 0 -0.331237 1.063723 1.198419 34 1 0 -1.765275 0.383521 2.000826 35 1 0 -0.133757 -2.135270 -1.652104 36 1 0 -1.794017 -2.674832 -1.327432 37 1 0 -0.424526 -3.511308 -0.570382 38 1 0 -0.985358 1.225200 -1.278120 39 1 0 -2.686374 0.082932 -2.517845 40 1 0 -5.988725 -1.269197 0.918771 41 1 0 -5.088834 -0.202992 -3.151941 42 1 0 -3.686923 2.036023 2.224004 43 1 0 3.095115 -1.209397 3.239904 44 1 0 -2.900628 4.328050 -1.165823 45 1 0 5.137219 -1.017763 2.241071 46 1 0 3.057352 -0.055693 -1.396063 47 1 0 7.264107 -0.319699 1.222198 48 1 0 5.203975 0.638349 -2.437546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770986 4.686018 0.000000 4 O 4.545756 4.266735 6.301748 0.000000 5 N 4.998362 3.467991 6.048783 2.944741 0.000000 6 N 2.562173 5.332687 8.687216 3.058254 4.820832 7 N 5.869895 4.596382 6.344624 2.787403 1.350834 8 N 7.094550 4.644057 5.845449 4.734595 2.188148 9 N 9.345252 12.817067 15.677160 9.421741 11.091887 10 C 3.815822 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105570 6.373359 2.395712 3.814237 12 C 3.593765 2.916354 6.358588 2.409020 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952730 4.110535 6.391158 2.829548 4.997042 15 C 1.749197 4.155663 7.834749 2.983086 4.293723 16 C 5.234936 1.353564 3.594927 3.737805 3.330630 17 C 6.233202 3.618401 3.615847 2.751122 3.589421 18 C 2.536747 6.255094 9.944521 4.298707 5.638431 19 C 6.554620 2.338549 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557800 21 C 5.883948 3.515758 5.730090 4.167410 1.340776 22 C 1.712540 6.013653 10.143839 5.040285 5.810307 23 C 7.505850 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623673 11.078772 5.079775 6.603535 25 C 7.016630 5.125285 6.190753 3.986494 2.087547 26 C 4.702805 8.726236 12.394239 6.453833 7.752866 27 C 4.966826 8.027346 10.984626 4.782674 6.664333 28 C 6.077176 9.994702 13.481691 7.369966 8.773990 29 C 6.285539 9.388259 12.191874 5.953966 7.824866 30 C 6.759531 10.294744 13.392334 7.157870 8.808418 31 C 8.184084 11.681095 14.638913 8.382081 10.048445 32 H 2.797447 2.361094 6.092760 3.311147 4.052533 33 H 3.241749 3.883385 7.410437 2.565852 2.075255 34 H 3.293182 2.292694 6.379932 3.357240 2.058589 35 H 4.400677 4.958854 6.931898 2.533331 5.181087 36 H 4.822412 3.918336 5.456520 3.125503 5.120334 37 H 3.893439 4.632064 7.088372 3.854927 5.911120 38 H 5.145243 4.566424 6.340698 0.976644 2.465660 39 H 6.426920 4.495215 4.501535 2.331751 3.833092 40 H 6.972794 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369356 42 H 5.780655 3.092722 5.749152 4.832918 2.128638 43 H 2.449418 6.824755 11.106475 6.073594 6.613247 44 H 7.958352 6.125998 6.627466 4.578679 3.128731 45 H 4.435367 8.713591 12.651217 6.959369 8.009048 46 H 4.893288 7.393030 10.047434 3.846381 5.986168 47 H 6.780830 10.862108 14.484284 8.413346 9.692280 48 H 7.109435 9.856178 12.292654 6.110762 8.122906 6 7 8 9 10 6 N 0.000000 7 N 5.116962 0.000000 8 N 6.985028 2.255330 0.000000 9 N 7.602955 10.708559 12.824520 0.000000 10 C 3.191117 2.945122 4.383067 10.307861 0.000000 11 C 2.483664 4.439018 5.825761 10.025289 1.556553 12 C 3.571650 2.419601 3.596771 10.384702 1.549791 13 C 4.631375 3.311418 4.125777 11.733291 1.531780 14 C 3.005314 5.365014 6.865207 10.069489 2.546771 15 C 1.297557 4.891396 6.464118 8.861604 2.529175 16 C 5.501056 4.152136 4.297595 12.858749 2.570172 17 C 5.440751 3.592339 4.418369 12.084936 2.544919 18 C 1.375819 5.982469 7.793474 6.859208 4.382314 19 C 6.832176 5.042021 4.744572 14.146497 3.860738 20 C 6.783100 4.579560 4.853637 13.434258 3.840023 21 C 6.065229 2.199277 1.324105 12.360266 3.507252 22 C 2.314948 6.420908 7.942945 7.768040 4.753042 23 C 7.360781 5.196081 4.986792 14.384176 4.326846 24 C 2.448970 6.709107 8.678037 5.391744 5.484657 25 C 6.430823 1.323535 1.353612 11.832501 4.039362 26 C 3.734745 7.909712 9.799003 4.832229 6.781626 27 C 2.827978 6.495310 8.631424 4.832498 5.530217 28 C 4.870161 8.771600 10.742728 3.509811 7.876575 29 C 4.212086 7.515366 9.685182 3.509884 6.823782 30 C 5.063464 8.597854 10.693242 2.592093 7.897516 31 C 6.457866 9.732451 11.845206 1.163531 9.213738 32 H 3.327938 4.925424 5.933476 10.929983 2.141521 33 H 2.999012 2.717505 4.209074 9.417864 2.165549 34 H 4.022420 3.298834 3.917537 11.047806 2.202771 35 H 2.764332 5.292280 7.051376 9.268700 2.819046 36 H 4.039503 5.460163 6.747515 11.021527 2.763134 37 H 3.252210 6.374543 7.830127 10.137915 3.497058 38 H 3.752260 1.945368 4.033807 9.614890 1.929741 39 H 5.198975 3.496372 4.752035 11.357765 2.709138 40 H 7.576605 5.867036 5.273906 15.005163 4.724270 41 H 7.518788 5.168993 5.457157 13.820715 4.711580 42 H 6.402800 3.227060 2.154165 12.972608 3.908191 43 H 3.358825 7.255786 8.682408 7.738192 5.766146 44 H 7.142321 2.102566 2.149662 12.019656 4.873399 45 H 4.093836 8.330785 10.071680 5.636196 7.082035 46 H 2.452250 5.727527 7.916711 5.653464 4.738185 47 H 5.836948 9.732976 11.645752 3.491017 8.861992 48 H 4.845889 7.643922 9.863053 3.491092 7.148418 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060947 0.000000 15 C 1.502804 2.891943 3.854834 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827978 4.486767 17 C 3.560773 3.635430 1.395885 3.611166 4.890499 18 C 3.665163 4.403764 5.861121 4.277691 2.217222 19 C 4.445707 4.370804 2.449854 4.851794 5.829122 20 C 4.740599 4.792198 2.440261 4.674862 6.151835 21 C 4.803708 2.523871 3.402005 5.991538 5.400923 22 C 3.912917 4.503589 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183461 6.522001 24 C 4.924504 5.527297 6.982487 5.318033 3.578016 25 C 5.570224 3.465677 4.006426 6.469718 6.135865 26 C 6.153941 6.679940 8.288188 6.583037 4.722111 27 C 5.200574 5.762560 6.971103 5.365787 4.115721 28 C 7.344181 7.806662 9.382508 7.655689 5.970251 29 C 6.562181 7.034685 8.236525 6.632480 5.501240 30 C 7.522264 7.964020 9.362686 7.679849 6.298477 31 C 8.895429 9.286720 10.656450 8.982934 7.708679 32 H 1.094787 2.806607 2.638565 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187905 2.617941 34 H 2.745377 1.088793 2.861094 4.219336 3.076703 35 H 2.163939 4.187556 3.522364 1.090994 2.739770 36 H 2.169375 4.235452 2.686806 1.093194 3.442191 37 H 2.165098 4.704677 4.007955 1.093088 2.733413 38 H 3.225320 2.418201 2.703143 3.785981 3.728876 39 H 3.745763 3.881457 2.131143 3.614355 4.907273 40 H 5.161830 5.049957 3.426965 5.636678 6.479465 41 H 5.623755 5.704731 3.426533 5.379608 7.006921 42 H 4.969322 2.862407 3.711433 6.238339 5.568104 43 H 4.949668 5.363951 7.153194 5.830697 3.498211 44 H 6.419492 4.448424 4.798488 7.183214 6.978388 45 H 6.339638 6.866921 8.569959 6.883317 4.849156 46 H 4.546829 5.147713 6.111151 4.615984 3.708906 47 H 8.285533 8.718629 10.374659 8.627656 6.868259 48 H 7.027465 7.462243 8.476165 6.967911 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620361 6.751628 0.000000 19 C 1.385823 2.786129 7.983464 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439581 4.090592 6.840084 4.147093 4.710094 22 C 6.648415 7.243113 1.373371 8.011240 8.523771 23 C 2.370385 2.387639 8.613773 1.388701 1.387840 24 C 7.880775 7.709656 1.467740 9.232256 9.085486 25 C 4.602658 4.080865 7.279421 5.197967 4.728866 26 C 9.106528 9.076496 2.508204 10.473300 10.449354 27 C 8.053260 7.460668 2.478545 9.350368 8.835404 28 C 10.292848 10.057038 3.777478 11.649382 11.439945 29 C 9.369536 8.619355 3.758526 10.646383 9.979761 30 C 10.413980 9.856068 4.267156 11.731381 11.230698 31 C 11.753560 11.064910 5.695691 13.054030 12.426615 32 H 2.755102 3.856804 4.315359 3.989101 4.830072 33 H 4.123331 4.468719 3.612488 5.446813 5.718654 34 H 2.909211 4.161340 4.713258 4.189209 5.156163 35 H 4.551101 3.809527 4.075134 5.572803 4.968542 36 H 3.362507 2.986333 5.339822 4.149290 3.837071 37 H 4.553008 4.616685 4.323601 5.522062 5.572668 38 H 3.982396 2.866326 4.858343 5.029647 4.178776 39 H 3.355127 1.084346 6.524280 3.870423 2.149203 40 H 2.154292 3.869938 8.651453 1.083857 3.414789 41 H 3.846526 2.167050 8.857334 3.404479 1.084606 42 H 3.347715 4.591192 7.109587 3.980429 5.090111 43 H 7.567206 8.278966 2.219677 8.921788 9.548362 44 H 5.483427 4.605838 7.994865 5.958157 5.140194 45 H 9.245730 9.484185 2.740926 10.617959 10.833676 46 H 7.274376 6.487860 2.665989 8.525293 7.850745 47 H 11.234234 11.094225 4.655314 12.600593 12.476506 48 H 9.696805 8.688757 4.628169 10.915084 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853817 0.000000 23 C 4.711890 8.834995 0.000000 24 C 7.859878 2.536359 9.745294 0.000000 25 C 2.089800 7.649705 5.229697 8.000060 0.000000 26 C 8.956153 3.029973 11.059051 1.403609 9.169465 27 C 7.982655 3.768176 9.669790 1.403615 7.768115 28 C 10.003103 4.411597 12.148170 2.425137 10.004577 29 C 9.138463 4.951267 10.892312 2.425992 8.732520 30 C 10.088131 5.212568 12.075767 2.799651 9.808518 31 C 11.323434 6.617427 13.335112 4.228213 10.894324 32 H 4.797789 4.233791 4.856985 5.688929 5.924570 33 H 3.247337 3.775206 6.101400 4.630853 3.889928 34 H 2.645799 4.497213 5.139897 5.981265 4.132592 35 H 6.304746 4.871473 5.719502 4.864059 6.452097 36 H 5.961844 5.803190 4.323042 6.375255 6.415447 37 H 6.876156 4.697790 5.948932 5.370480 7.496866 38 H 3.671176 5.579700 5.076070 5.536358 3.129333 39 H 4.554648 7.206489 3.375042 7.309914 4.103672 40 H 4.637372 8.530618 2.164082 9.965332 5.932467 41 H 5.520206 9.390014 2.146713 9.746084 5.204379 42 H 1.080769 6.922276 4.803372 8.247396 3.149698 43 H 7.584218 1.081200 9.807874 2.945856 8.443372 44 H 3.135141 8.478651 5.778262 8.578715 1.081214 45 H 9.135277 2.738693 11.322553 2.164547 9.573085 46 H 7.324512 4.028944 8.748519 2.148134 7.000744 47 H 10.886038 5.076700 13.148450 3.409854 10.946976 48 H 9.440681 5.892824 11.027251 3.411061 8.805861 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810346 6.134356 8.076458 7.512717 8.386276 33 H 5.731530 4.910458 6.825344 6.149681 7.007684 34 H 7.024375 6.427513 8.244139 7.740357 8.562606 35 H 6.187667 4.660786 7.125539 5.841415 6.979690 36 H 7.661086 6.340318 8.715450 7.574342 8.680307 37 H 6.510410 5.573934 7.606955 6.818201 7.743882 38 H 6.874750 5.163481 7.721815 6.239454 7.448160 39 H 8.704014 6.881461 9.575358 7.946202 9.241392 40 H 11.149879 10.190478 12.375359 11.514536 12.545496 41 H 11.133042 9.363882 12.047864 10.426337 11.729282 42 H 9.279010 8.530580 10.407901 9.744341 10.622016 43 H 2.927631 4.311119 4.259505 5.312220 5.292652 44 H 9.750794 8.196410 10.477617 9.042316 10.155585 45 H 1.085285 3.406915 2.133563 3.878242 3.390370 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322527 3.301128 0.000000 34 H 9.925535 2.578090 1.778482 0.000000 35 H 8.218958 3.061666 4.289294 4.727585 0.000000 36 H 9.955220 2.501238 4.743041 4.520138 1.775669 37 H 9.049760 2.483911 4.905942 4.855760 1.774303 38 H 8.613318 4.033232 2.566553 3.473928 3.486810 39 H 10.381139 4.310100 4.507687 4.621381 3.490814 40 H 13.895137 4.521074 6.126002 4.662601 6.452917 41 H 12.859400 5.808299 6.570003 6.159630 5.525939 42 H 11.905146 4.726801 3.641129 2.544268 6.711847 43 H 6.626683 5.172363 4.590711 5.262708 5.934189 44 H 11.147059 6.857673 4.779878 5.184206 7.047450 45 H 4.583095 6.842687 5.943376 7.047392 6.647467 46 H 4.597680 5.562941 4.412139 5.915192 3.817509 47 H 2.673674 8.957270 7.720341 9.090133 8.141640 48 H 2.673386 8.041534 6.636246 8.266471 6.066405 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821818 0.000000 39 H 3.133472 4.671951 2.394818 0.000000 40 H 4.961534 6.181015 6.006832 4.954202 0.000000 41 H 4.504958 6.274167 4.731750 2.501129 4.303173 42 H 6.195801 7.016032 4.496750 5.225017 4.233959 43 H 6.849209 5.674940 6.556680 8.261199 9.375894 44 H 7.091619 8.242642 3.648088 4.460370 6.723916 45 H 7.970076 6.712305 7.409557 9.223200 11.207066 46 H 5.513654 4.974585 4.242417 5.853888 9.416080 47 H 9.700354 8.515561 8.757395 10.637768 13.290266 48 H 7.821855 7.237816 6.324279 7.910281 11.839770 41 42 43 44 45 41 H 0.000000 42 H 5.989936 0.000000 43 H 10.432907 7.586886 0.000000 44 H 5.409552 4.166842 9.274841 0.000000 45 H 11.589676 9.337632 2.281354 10.236778 0.000000 46 H 8.334576 7.935075 4.777514 7.400523 4.298856 47 H 13.105032 11.246248 4.716269 11.429175 2.459482 48 H 10.351818 10.135661 6.332053 8.995319 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628067 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1940694633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1398097942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000003 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001202 -0.000001742 -0.000001353 2 9 0.000000822 -0.000001205 0.000001011 3 9 -0.000000615 0.000000887 0.000002687 4 8 -0.000000497 0.000000709 0.000000669 5 7 0.000000561 -0.000000626 0.000002244 6 7 0.000000114 -0.000000178 -0.000001269 7 7 -0.000000255 0.000000269 0.000002710 8 7 0.000000313 -0.000000456 0.000003967 9 7 -0.000000871 0.000001194 -0.000003367 10 6 -0.000000015 0.000000086 0.000000538 11 6 0.000000189 -0.000000216 -0.000000650 12 6 0.000000527 -0.000000713 0.000001202 13 6 -0.000000178 0.000000275 0.000001108 14 6 -0.000000385 0.000000529 -0.000001287 15 6 0.000000510 -0.000000580 -0.000001168 16 6 0.000000202 -0.000000378 0.000001431 17 6 -0.000000844 0.000001123 0.000001419 18 6 0.000000494 -0.000000711 -0.000001887 19 6 0.000000164 -0.000000185 0.000001925 20 6 -0.000000968 0.000001341 0.000002007 21 6 0.000000462 -0.000000804 0.000003097 22 6 0.000001195 -0.000001528 -0.000001991 23 6 -0.000000604 0.000000698 0.000002062 24 6 0.000000239 -0.000000311 -0.000002136 25 6 -0.000000251 0.000000177 0.000003773 26 6 0.000000566 -0.000000729 -0.000002784 27 6 -0.000000380 0.000000559 -0.000001982 28 6 0.000000237 -0.000000459 -0.000002863 29 6 -0.000000867 0.000000918 -0.000002250 30 6 -0.000000348 0.000000494 -0.000002831 31 6 -0.000000301 0.000000969 -0.000003212 32 1 0.000000549 -0.000000743 -0.000000570 33 1 0.000000562 -0.000000822 0.000000886 34 1 0.000000909 -0.000001353 0.000001102 35 1 -0.000000731 0.000001072 -0.000001307 36 1 -0.000000583 0.000000839 -0.000000883 37 1 -0.000000229 0.000000361 -0.000002076 38 1 -0.000000665 0.000000821 0.000001273 39 1 -0.000001155 0.000001620 0.000001341 40 1 0.000000433 -0.000000686 0.000001990 41 1 -0.000001458 0.000002001 0.000002269 42 1 0.000001015 -0.000001527 0.000003128 43 1 0.000001525 -0.000002122 -0.000002184 44 1 -0.000000577 0.000000698 0.000004251 45 1 0.000001084 -0.000001391 -0.000003046 46 1 -0.000000599 0.000000914 -0.000001419 47 1 0.000000619 -0.000000726 -0.000003547 48 1 -0.000001116 0.000001636 -0.000002028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004251 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000047 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 18 19 57 DE= 2.00D-11 DEPred=-2.38D-11 R=-8.40D-01 Trust test=-8.40D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00222 0.00358 0.00372 0.00648 Eigenvalues --- 0.00706 0.01019 0.01259 0.01454 0.01538 Eigenvalues --- 0.01816 0.01898 0.01929 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02178 Eigenvalues --- 0.02184 0.02197 0.02208 0.02220 0.02224 Eigenvalues --- 0.02244 0.02252 0.02261 0.02267 0.02434 Eigenvalues --- 0.02480 0.02511 0.02781 0.03332 0.04066 Eigenvalues --- 0.04893 0.05141 0.05394 0.05623 0.05648 Eigenvalues --- 0.05679 0.05913 0.06207 0.06707 0.06859 Eigenvalues --- 0.07859 0.08529 0.08569 0.09186 0.12621 Eigenvalues --- 0.14327 0.14945 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16017 Eigenvalues --- 0.16073 0.16117 0.16266 0.16353 0.17186 Eigenvalues --- 0.17666 0.19975 0.20604 0.21704 0.22048 Eigenvalues --- 0.22526 0.22753 0.23170 0.23964 0.24184 Eigenvalues --- 0.24418 0.24701 0.24950 0.25002 0.25135 Eigenvalues --- 0.25286 0.25787 0.25884 0.26480 0.27396 Eigenvalues --- 0.28031 0.28722 0.30647 0.31786 0.32170 Eigenvalues --- 0.32890 0.33672 0.34240 0.34452 0.34459 Eigenvalues --- 0.34583 0.34642 0.34888 0.35237 0.35342 Eigenvalues --- 0.35367 0.35406 0.35465 0.35553 0.35565 Eigenvalues --- 0.35681 0.35922 0.35981 0.36134 0.36250 Eigenvalues --- 0.37098 0.41271 0.41979 0.42349 0.42491 Eigenvalues --- 0.43141 0.44597 0.44928 0.45522 0.46051 Eigenvalues --- 0.46550 0.46772 0.47312 0.47464 0.47826 Eigenvalues --- 0.49094 0.49151 0.49748 0.49880 0.52226 Eigenvalues --- 0.52941 0.53808 0.55245 0.56527 0.61162 Eigenvalues --- 0.63252 0.67127 1.26446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.24974223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46625 0.53375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 0.00000 2.65020 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.442528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633130 2.627136 2 9 0 -3.562614 -1.017879 1.751504 3 9 0 -6.953658 -0.906174 -1.480694 4 8 0 -0.769905 0.275550 -1.203634 5 7 0 -2.138739 1.986178 0.763990 6 7 0 1.556313 -1.068448 0.257635 7 7 0 -1.855251 2.696681 -0.349371 8 7 0 -3.726375 3.486131 0.631536 9 7 0 8.613565 0.928112 -1.745826 10 6 0 -1.497813 -0.216167 -0.101793 11 6 0 -0.873094 -1.582567 0.305069 12 6 0 -1.381769 0.793726 1.068037 13 6 0 -2.971744 -0.418642 -0.466323 14 6 0 -0.802281 -2.536251 -0.888870 15 6 0 0.489296 -1.406008 0.914280 16 6 0 -3.934333 -0.803302 0.467792 17 6 0 -3.417792 -0.208301 -1.772192 18 6 0 2.655888 -0.964240 1.077972 19 6 0 -5.274496 -0.973789 0.158920 20 6 0 -4.752360 -0.368210 -2.134176 21 6 0 -3.260865 2.458880 1.325299 22 6 0 2.411824 -1.233736 2.402341 23 6 0 -5.660374 -0.748562 -1.155942 24 6 0 3.943020 -0.572129 0.491625 25 6 0 -2.836140 3.584627 -0.383375 26 6 0 5.139552 -0.645131 1.221762 27 6 0 3.982844 -0.109144 -0.832835 28 6 0 6.342446 -0.258826 0.652501 29 6 0 5.180358 0.278321 -1.413937 30 6 0 6.367809 0.206443 -0.671248 31 6 0 7.605530 0.604013 -1.263509 32 1 0 -1.531106 -2.008904 1.069147 33 1 0 -0.331248 1.063727 1.198438 34 1 0 -1.765287 0.383513 2.000834 35 1 0 -0.133752 -2.135249 -1.652110 36 1 0 -1.794010 -2.674818 -1.327440 37 1 0 -0.424516 -3.511294 -0.570396 38 1 0 -0.985362 1.225217 -1.278104 39 1 0 -2.686367 0.082953 -2.517842 40 1 0 -5.988726 -1.269215 0.918752 41 1 0 -5.088824 -0.202975 -3.151948 42 1 0 -3.686941 2.036004 2.224019 43 1 0 3.095115 -1.209386 3.239904 44 1 0 -2.900649 4.328057 -1.165791 45 1 0 5.137211 -1.017676 2.241099 46 1 0 3.057370 -0.055777 -1.396094 47 1 0 7.264101 -0.319631 1.222218 48 1 0 5.203995 0.638247 -2.437585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998353 3.467991 6.048781 2.944741 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820844 7 N 5.869885 4.596381 6.344621 2.787403 1.350834 8 N 7.094541 4.644056 5.845444 4.734596 2.188148 9 N 9.345254 12.817080 15.677160 9.421747 11.091922 10 C 3.815816 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593756 2.916354 6.358588 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952735 4.110531 6.391154 2.829549 4.997042 15 C 1.749197 4.155666 7.834750 2.983083 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330629 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255101 9.944522 4.298705 5.638440 19 C 6.554622 2.338548 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557799 21 C 5.883940 3.515758 5.730088 4.167411 1.340777 22 C 1.712540 6.013658 10.143841 5.040278 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623682 11.078773 5.079776 6.603552 25 C 7.016620 5.125283 6.190748 3.986494 2.087547 26 C 4.702805 8.726239 12.394238 6.453827 7.752862 27 C 4.966828 8.027362 10.984628 4.782688 6.664383 28 C 6.077176 9.994708 13.481690 7.369962 8.773994 29 C 6.285541 9.388275 12.191876 5.953979 7.824917 30 C 6.759532 10.294756 13.392334 7.157875 8.808446 31 C 8.184086 11.681107 14.638913 8.382087 10.048478 32 H 2.797449 2.361094 6.092764 3.311147 4.052532 33 H 3.241737 3.883386 7.410436 2.565851 2.075255 34 H 3.293177 2.292694 6.379932 3.357240 2.058589 35 H 4.400681 4.958850 6.931891 2.533332 5.181088 36 H 4.822415 3.918330 5.456515 3.125507 5.120333 37 H 3.893447 4.632061 7.088369 3.854928 5.911120 38 H 5.145235 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762140 5.369354 42 H 5.780649 3.092722 5.749152 4.832919 2.128638 43 H 2.449417 6.824761 11.106477 6.073586 6.613246 44 H 7.958341 6.125997 6.627460 4.578680 3.128731 45 H 4.435367 8.713590 12.651217 6.959356 8.009022 46 H 4.893291 7.393050 10.047438 3.846407 5.986242 47 H 6.780830 10.862110 14.484282 8.413338 9.692272 48 H 7.109437 9.856198 12.292656 6.110782 8.122976 6 7 8 9 10 6 N 0.000000 7 N 5.116974 0.000000 8 N 6.985040 2.255330 0.000000 9 N 7.602955 10.708596 12.824564 0.000000 10 C 3.191121 2.945122 4.383067 10.307870 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571661 2.419601 3.596771 10.384729 1.549791 13 C 4.631378 3.311416 4.125775 11.733297 1.531780 14 C 3.005309 5.365015 6.865206 10.069476 2.546771 15 C 1.297557 4.891398 6.464120 8.861604 2.529175 16 C 5.501060 4.152134 4.297592 12.858757 2.570172 17 C 5.440751 3.592336 4.418366 12.084936 2.544919 18 C 1.375819 5.982477 7.793484 6.859209 4.382316 19 C 6.832178 5.042019 4.744569 14.146503 3.860738 20 C 6.783100 4.579556 4.853634 13.434256 3.840023 21 C 6.065241 2.199277 1.324105 12.360305 3.507252 22 C 2.314948 6.420905 7.942946 7.768042 4.753040 23 C 7.360781 5.196078 4.986788 14.384177 4.326846 24 C 2.448970 6.709123 8.678057 5.391744 5.484662 25 C 6.430834 1.323535 1.353612 11.832543 4.039361 26 C 3.734748 7.909705 9.798998 4.832229 6.781624 27 C 2.827975 6.495363 8.631480 4.832498 5.530233 28 C 4.870162 8.771603 10.742733 3.509812 7.876576 29 C 4.212083 7.515422 9.685242 3.509884 6.823798 30 C 5.063464 8.597884 10.693277 2.592093 7.897525 31 C 6.457866 9.732486 11.845247 1.163531 9.213747 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999028 2.717506 4.209074 9.417896 2.165549 34 H 4.022432 3.298834 3.917536 11.047833 2.202771 35 H 2.764328 5.292281 7.051375 9.268685 2.819046 36 H 4.039499 5.460163 6.747512 11.021514 2.763134 37 H 3.252202 6.374544 7.830126 10.137893 3.497058 38 H 3.752266 1.945368 4.033808 9.614908 1.929741 39 H 5.198974 3.496369 4.752033 11.357763 2.709138 40 H 7.576608 5.867034 5.273903 15.005170 4.724270 41 H 7.518787 5.168989 5.457153 13.820710 4.711580 42 H 6.402812 3.227060 2.154165 12.972647 3.908191 43 H 3.358825 7.255783 8.682408 7.738197 5.766144 44 H 7.142332 2.102566 2.149662 12.019700 4.873398 45 H 4.093842 8.330757 10.071650 5.636196 7.082027 46 H 2.452242 5.727608 7.916792 5.653464 4.738210 47 H 5.836951 9.732965 11.645742 3.491018 8.861989 48 H 4.845885 7.644000 9.863136 3.491092 7.148439 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560773 3.635430 1.395885 3.611164 4.890498 18 C 3.665164 4.403773 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851790 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400926 22 C 3.912917 4.503589 6.154381 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183458 6.522002 24 C 4.924504 5.527312 6.982491 5.318028 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679938 8.288187 6.583044 4.722113 27 C 5.200571 5.762600 6.971112 5.365762 4.115719 28 C 7.344183 7.806666 9.382507 7.655692 5.970253 29 C 6.562177 7.034725 8.236534 6.632457 5.501238 30 C 7.522263 7.964043 9.362691 7.679839 6.298477 31 C 8.895428 9.286745 10.656455 8.982922 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088793 2.861094 4.219335 3.076707 35 H 2.163939 4.187558 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745763 3.881457 2.131143 3.614355 4.907271 40 H 5.161830 5.049957 3.426965 5.636674 6.479468 41 H 5.623755 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711433 6.238338 5.568108 43 H 4.949668 5.363950 7.153193 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339644 6.866903 8.569955 6.883338 4.849161 46 H 4.546822 5.147771 6.111166 4.615943 3.708902 47 H 8.285536 8.718624 10.374656 8.627665 6.868262 48 H 7.027459 7.462295 8.476178 6.967876 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090590 6.840094 4.147091 4.710092 22 C 6.648418 7.243111 1.373371 8.011244 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602655 4.080862 7.279430 5.197963 4.728861 26 C 9.106529 9.076492 2.508205 10.473302 10.449351 27 C 8.053271 7.460672 2.478545 9.350376 8.835406 28 C 10.292850 10.057035 3.777479 11.649384 11.439942 29 C 9.369547 8.619358 3.758526 10.646391 9.979762 30 C 10.413987 9.856068 4.267157 11.731386 11.230697 31 C 11.753568 11.064910 5.695692 13.054035 12.426613 32 H 2.755105 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612499 5.446813 5.718653 34 H 2.909211 4.161339 4.713269 4.189208 5.156162 35 H 4.551096 3.809523 4.075132 5.572797 4.968536 36 H 3.362501 2.986332 5.339820 4.149284 3.837069 37 H 4.553006 4.616684 4.323597 5.522059 5.572667 38 H 3.982395 2.866324 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347715 4.591192 7.109598 3.980429 5.090111 43 H 7.567209 8.278964 2.219678 8.921792 9.548361 44 H 5.483424 4.605834 7.994873 5.958152 5.140188 45 H 9.245728 9.484180 2.740928 10.617959 10.833673 46 H 7.274391 6.487868 2.665989 8.525304 7.850749 47 H 11.234234 11.094220 4.655314 12.600593 12.476501 48 H 9.696820 8.688763 4.628169 10.915094 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711888 8.834996 0.000000 24 C 7.859897 2.536360 9.745296 0.000000 25 C 2.089800 7.649703 5.229693 8.000077 0.000000 26 C 8.956149 3.029971 11.059050 1.403609 9.169459 27 C 7.982707 3.768180 9.669794 1.403615 7.768172 28 C 10.003108 4.411596 12.148169 2.425137 10.004580 29 C 9.138518 4.951271 10.892316 2.425992 8.732580 30 C 10.088163 5.212570 12.075768 2.799652 9.808551 31 C 11.323471 6.617429 13.335113 4.228213 10.894363 32 H 4.797788 4.233791 4.856989 5.688929 5.924569 33 H 3.247337 3.775204 6.101400 4.630872 3.889929 34 H 2.645799 4.497216 5.139897 5.981281 4.132591 35 H 6.304746 4.871474 5.719496 4.864053 6.452098 36 H 5.961841 5.803191 4.323037 6.375250 6.415446 37 H 6.876155 4.697793 5.948930 5.370470 7.496865 38 H 3.671177 5.579695 5.076068 5.536365 3.129334 39 H 4.554647 7.206485 3.375042 7.309911 4.103669 40 H 4.637370 8.530623 2.164082 9.965337 5.932463 41 H 5.520204 9.390012 2.146713 9.746082 5.204374 42 H 1.080769 6.922278 4.803372 8.247415 3.149698 43 H 7.584219 1.081200 9.807876 2.945858 8.443370 44 H 3.135141 8.478648 5.778256 8.578732 1.081214 45 H 9.135251 2.738689 11.322551 2.164548 9.573055 46 H 7.324587 4.028949 8.748525 2.148134 7.000828 47 H 10.886030 5.076699 13.148448 3.409854 10.946964 48 H 9.440755 5.892828 11.027256 3.411061 8.805947 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810349 6.134352 8.076459 7.512713 8.386275 33 H 5.731527 4.910508 6.825350 6.149730 7.007713 34 H 7.024376 6.427550 8.244146 7.740395 8.562630 35 H 6.187675 4.660759 7.125542 5.841388 6.979679 36 H 7.661093 6.340297 8.715452 7.574320 8.680297 37 H 6.510420 5.573897 7.606958 6.818164 7.743864 38 H 6.874744 5.163512 7.721813 6.239485 7.448175 39 H 8.704008 6.881463 9.575352 7.946203 9.241390 40 H 11.149882 10.190487 12.375362 11.514545 12.545503 41 H 11.133038 9.363880 12.047859 10.426334 11.729278 42 H 9.279008 8.530629 10.407907 9.744392 10.622047 43 H 2.927628 4.311125 4.259504 5.312227 5.292656 44 H 9.750787 8.196468 10.477619 9.042379 10.155619 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322558 3.301126 0.000000 34 H 9.925561 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289298 4.727586 0.000000 36 H 9.955208 2.501238 4.743043 4.520136 1.775669 37 H 9.049740 2.483911 4.905944 4.855760 1.774303 38 H 8.613335 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621381 3.490810 40 H 13.895144 4.521076 6.126002 4.662601 6.452911 41 H 12.859396 5.808303 6.570002 6.159630 5.525933 42 H 11.905182 4.726800 3.641128 2.544267 6.711846 43 H 6.626688 5.172363 4.590708 5.262711 5.934190 44 H 11.147100 6.857672 4.779879 5.184206 7.047450 45 H 4.583094 6.842694 5.943352 7.047378 6.647489 46 H 4.597680 5.562933 4.412213 5.915244 3.817461 47 H 2.673674 8.957273 7.720335 9.090132 8.141650 48 H 2.673386 8.041527 6.636310 8.266519 6.066366 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671952 2.394814 0.000000 40 H 4.961526 6.181012 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731747 2.501129 4.303173 42 H 6.195797 7.016031 4.496751 5.225017 4.233959 43 H 6.849210 5.674942 6.556675 8.261194 9.375900 44 H 7.091618 8.242642 3.648089 4.460366 6.723912 45 H 7.970096 6.712335 7.409539 9.223193 11.207067 46 H 5.513617 4.974526 4.242470 5.853895 9.416092 47 H 9.700363 8.515575 8.757386 10.637760 13.290268 48 H 7.821822 7.237764 6.324324 7.910285 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432906 7.586889 0.000000 44 H 5.409545 4.166842 9.274838 0.000000 45 H 11.589672 9.337608 2.281342 10.236745 0.000000 46 H 8.334577 7.935143 4.777522 7.400610 4.298856 47 H 13.105026 11.246242 4.716266 11.429161 2.459481 48 H 10.351816 10.135730 6.332062 8.995411 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936219571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393622952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2786 2552. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001300 -0.000001706 -0.000001459 2 9 0.000000822 -0.000001190 0.000000969 3 9 -0.000000703 0.000000881 0.000002659 4 8 -0.000000559 0.000000826 0.000000572 5 7 0.000000412 -0.000000402 0.000002076 6 7 0.000000222 -0.000000133 -0.000001457 7 7 -0.000000363 0.000000098 0.000002936 8 7 0.000000062 -0.000000266 0.000004038 9 7 -0.000000852 0.000001213 -0.000003355 10 6 -0.000000071 0.000000077 0.000000590 11 6 0.000000188 -0.000000225 -0.000000610 12 6 0.000000441 -0.000000605 0.000001216 13 6 -0.000000249 0.000000219 0.000001154 14 6 -0.000000394 0.000000544 -0.000001243 15 6 0.000000266 -0.000000677 -0.000001004 16 6 0.000000262 -0.000000362 0.000001335 17 6 -0.000000771 0.000001108 0.000001525 18 6 0.000000689 -0.000000696 -0.000001658 19 6 0.000000123 -0.000000166 0.000001846 20 6 -0.000001013 0.000001333 0.000001982 21 6 0.000000831 -0.000001189 0.000003234 22 6 0.000001112 -0.000001552 -0.000002013 23 6 -0.000000478 0.000000688 0.000002207 24 6 0.000000153 -0.000000307 -0.000002218 25 6 0.000000048 0.000000122 0.000003545 26 6 0.000000527 -0.000000779 -0.000002807 27 6 -0.000000360 0.000000567 -0.000001843 28 6 0.000000326 -0.000000431 -0.000002989 29 6 -0.000000802 0.000000973 -0.000002252 30 6 -0.000000424 0.000000452 -0.000002745 31 6 -0.000000306 0.000000973 -0.000003251 32 1 0.000000543 -0.000000728 -0.000000583 33 1 0.000000537 -0.000000828 0.000000880 34 1 0.000000949 -0.000001352 0.000001100 35 1 -0.000000724 0.000001076 -0.000001327 36 1 -0.000000583 0.000000837 -0.000000892 37 1 -0.000000217 0.000000348 -0.000002078 38 1 -0.000000585 0.000000766 0.000001276 39 1 -0.000001166 0.000001608 0.000001325 40 1 0.000000449 -0.000000675 0.000001985 41 1 -0.000001454 0.000001999 0.000002262 42 1 0.000000977 -0.000001502 0.000003120 43 1 0.000001510 -0.000002107 -0.000002235 44 1 -0.000000616 0.000000756 0.000004216 45 1 0.000001079 -0.000001445 -0.000003029 46 1 -0.000000630 0.000000950 -0.000001440 47 1 0.000000609 -0.000000752 -0.000003568 48 1 -0.000001115 0.000001660 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004216 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000045 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 18 19 58 DE= -3.18D-11 DEPred=-2.44D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00272 0.00327 0.00369 0.00628 Eigenvalues --- 0.00710 0.01009 0.01194 0.01464 0.01537 Eigenvalues --- 0.01817 0.01897 0.01925 0.02047 0.02060 Eigenvalues --- 0.02123 0.02130 0.02163 0.02168 0.02175 Eigenvalues --- 0.02183 0.02197 0.02208 0.02219 0.02223 Eigenvalues --- 0.02244 0.02253 0.02261 0.02267 0.02438 Eigenvalues --- 0.02477 0.02511 0.02782 0.03343 0.04057 Eigenvalues --- 0.04898 0.05107 0.05364 0.05615 0.05649 Eigenvalues --- 0.05681 0.05921 0.06199 0.06698 0.06880 Eigenvalues --- 0.07863 0.08495 0.08571 0.09178 0.12502 Eigenvalues --- 0.13760 0.14917 0.15531 0.15960 0.15997 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16015 Eigenvalues --- 0.16063 0.16114 0.16226 0.16345 0.17203 Eigenvalues --- 0.17615 0.20030 0.20585 0.21544 0.22029 Eigenvalues --- 0.22478 0.22741 0.23071 0.23890 0.24170 Eigenvalues --- 0.24373 0.24697 0.24954 0.25004 0.25138 Eigenvalues --- 0.25288 0.25757 0.25852 0.26446 0.27374 Eigenvalues --- 0.28066 0.28734 0.30651 0.31714 0.32056 Eigenvalues --- 0.32811 0.33632 0.34236 0.34438 0.34452 Eigenvalues --- 0.34535 0.34632 0.34902 0.35154 0.35342 Eigenvalues --- 0.35364 0.35394 0.35459 0.35548 0.35553 Eigenvalues --- 0.35684 0.35911 0.35965 0.36064 0.36240 Eigenvalues --- 0.37033 0.40980 0.41780 0.42244 0.42446 Eigenvalues --- 0.43139 0.44538 0.44938 0.45441 0.46021 Eigenvalues --- 0.46547 0.46570 0.47195 0.47444 0.47733 Eigenvalues --- 0.48710 0.49107 0.49639 0.49746 0.52234 Eigenvalues --- 0.52823 0.53740 0.54974 0.56491 0.61055 Eigenvalues --- 0.63184 0.66941 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.04497299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51837743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 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2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 -0.00000 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0.00001 0.00001 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12115 D105 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.722874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633133 2.627140 2 9 0 -3.562611 -1.017867 1.751511 3 9 0 -6.953661 -0.906180 -1.480682 4 8 0 -0.769906 0.275537 -1.203641 5 7 0 -2.138731 1.986182 0.763973 6 7 0 1.556311 -1.068448 0.257638 7 7 0 -1.855241 2.696677 -0.349391 8 7 0 -3.726363 3.486139 0.631509 9 7 0 8.613559 0.928137 -1.745816 10 6 0 -1.497813 -0.216171 -0.101795 11 6 0 -0.873096 -1.582569 0.305075 12 6 0 -1.381765 0.793729 1.068028 13 6 0 -2.971744 -0.418646 -0.466321 14 6 0 -0.802285 -2.536261 -0.888858 15 6 0 0.489295 -1.406009 0.914285 16 6 0 -3.934332 -0.803299 0.467798 17 6 0 -3.417795 -0.208314 -1.772190 18 6 0 2.655887 -0.964243 1.077974 19 6 0 -5.274497 -0.973786 0.158930 20 6 0 -4.752364 -0.368224 -2.134172 21 6 0 -3.260856 2.458890 1.325279 22 6 0 2.411824 -1.233740 2.402343 23 6 0 -5.660377 -0.748567 -1.155933 24 6 0 3.943017 -0.572128 0.491627 25 6 0 -2.836126 3.584626 -0.383402 26 6 0 5.139558 -0.645185 1.221745 27 6 0 3.982832 -0.109086 -0.832813 28 6 0 6.342451 -0.258873 0.652487 29 6 0 5.180345 0.278386 -1.413913 30 6 0 6.367805 0.206455 -0.671241 31 6 0 7.605524 0.604032 -1.263502 32 1 0 -1.531109 -2.008901 1.069156 33 1 0 -0.331243 1.063728 1.198426 34 1 0 -1.765282 0.383524 2.000829 35 1 0 -0.133756 -2.135265 -1.652101 36 1 0 -1.794014 -2.674830 -1.327427 37 1 0 -0.424522 -3.511303 -0.570378 38 1 0 -0.985360 1.225204 -1.278115 39 1 0 -2.686371 0.082935 -2.517844 40 1 0 -5.988725 -1.269206 0.918765 41 1 0 -5.088829 -0.202995 -3.151944 42 1 0 -3.686935 2.036021 2.224001 43 1 0 3.095117 -1.209387 3.239906 44 1 0 -2.900633 4.328051 -1.165822 45 1 0 5.137223 -1.017779 2.241065 46 1 0 3.057352 -0.055679 -1.396058 47 1 0 7.264112 -0.319720 1.222189 48 1 0 5.203975 0.638358 -2.437544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545753 4.266734 6.301749 0.000000 5 N 4.998362 3.467993 6.048784 2.944740 0.000000 6 N 2.562173 5.332689 8.687215 3.058254 4.820838 7 N 5.869892 4.596384 6.344627 2.787403 1.350834 8 N 7.094550 4.644059 5.845449 4.734594 2.188148 9 N 9.345253 12.817073 15.677160 9.421744 11.091900 10 C 3.815821 2.888053 5.669543 1.409145 2.451671 11 C 2.840292 3.105569 6.373359 2.395711 3.814237 12 C 3.593764 2.916354 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952731 4.110532 6.391154 2.829549 4.997042 15 C 1.749197 4.155664 7.834749 2.983085 4.293725 16 C 5.234937 1.353564 3.594928 3.737805 3.330631 17 C 6.233202 3.618400 3.615847 2.751122 3.589420 18 C 2.536747 6.255098 9.944522 4.298707 5.638437 19 C 6.554622 2.338548 2.347869 4.869163 4.354367 20 C 7.394290 4.115346 2.358422 4.140083 4.557800 21 C 5.883948 3.515760 5.730090 4.167409 1.340776 22 C 1.712540 6.013657 10.143840 5.040283 5.810311 23 C 7.505851 3.595327 1.342717 4.996776 4.854573 24 C 3.975752 7.623677 11.078772 5.079775 6.603544 25 C 7.016628 5.125287 6.190756 3.986493 2.087547 26 C 4.702805 8.726241 12.394239 6.453835 7.752879 27 C 4.966826 8.027349 10.984624 4.782673 6.664338 28 C 6.077176 9.994708 13.481692 7.369968 8.774005 29 C 6.285538 9.388262 12.191873 5.953966 7.824873 30 C 6.759531 10.294749 13.392334 7.157872 8.808429 31 C 8.184085 11.681100 14.638913 8.382083 10.048458 32 H 2.797448 2.361093 6.092761 3.311147 4.052533 33 H 3.241746 3.883385 7.410437 2.565852 2.075255 34 H 3.293184 2.292694 6.379931 3.357240 2.058589 35 H 4.400678 4.958851 6.931893 2.533331 5.181087 36 H 4.822412 3.918332 5.456515 3.125506 5.120333 37 H 3.893441 4.632062 7.088369 3.854928 5.911120 38 H 5.145241 4.566424 6.340698 0.976644 2.465660 39 H 6.426919 4.495215 4.501535 2.331751 3.833091 40 H 6.972797 2.577337 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762140 5.369356 42 H 5.780658 3.092723 5.749150 4.832917 2.128638 43 H 2.449418 6.824760 11.106477 6.073591 6.613250 44 H 7.958349 6.126001 6.627470 4.578679 3.128731 45 H 4.435367 8.713598 12.651219 6.959371 8.009063 46 H 4.893288 7.393031 10.047432 3.846378 5.986168 47 H 6.780830 10.862115 14.484286 8.413349 9.692297 48 H 7.109434 9.856181 12.292652 6.110762 8.122911 6 7 8 9 10 6 N 0.000000 7 N 5.116966 0.000000 8 N 6.985033 2.255330 0.000000 9 N 7.602956 10.708571 12.824536 0.000000 10 C 3.191119 2.945122 4.383066 10.307865 0.000000 11 C 2.483664 4.439019 5.825761 10.025289 1.556553 12 C 3.571655 2.419601 3.596771 10.384714 1.549791 13 C 4.631376 3.311419 4.125776 11.733294 1.531780 14 C 3.005312 5.365015 6.865206 10.069486 2.546771 15 C 1.297557 4.891396 6.464120 8.861605 2.529175 16 C 5.501057 4.152138 4.297596 12.858753 2.570172 17 C 5.440750 3.592340 4.418367 12.084936 2.544919 18 C 1.375819 5.982473 7.793481 6.859209 4.382316 19 C 6.832176 5.042024 4.744574 14.146500 3.860738 20 C 6.783100 4.579561 4.853636 13.434257 3.840023 21 C 6.065234 2.199277 1.324105 12.360282 3.507252 22 C 2.314948 6.420909 7.942950 7.768040 4.753043 23 C 7.360780 5.196083 4.986793 14.384177 4.326845 24 C 2.448970 6.709113 8.678046 5.391744 5.484659 25 C 6.430827 1.323535 1.353612 11.832514 4.039361 26 C 3.734744 7.909723 9.799018 4.832230 6.781630 27 C 2.827979 6.495313 8.631429 4.832498 5.530219 28 C 4.870160 8.771613 10.742745 3.509812 7.876580 29 C 4.212086 7.515371 9.685189 3.509885 6.823785 30 C 5.063464 8.597864 10.693255 2.592093 7.897520 31 C 6.457867 9.732463 11.845221 1.163531 9.213742 32 H 3.327938 4.925424 5.933476 10.929983 2.141521 33 H 2.999019 2.717504 4.209074 9.417878 2.165549 34 H 4.022427 3.298834 3.917537 11.047819 2.202771 35 H 2.764331 5.292280 7.051374 9.268696 2.819046 36 H 4.039502 5.460164 6.747513 11.021524 2.763134 37 H 3.252206 6.374544 7.830126 10.137908 3.497058 38 H 3.752262 1.945367 4.033806 9.614896 1.929741 39 H 5.198974 3.496372 4.752032 11.357764 2.709138 40 H 7.576606 5.867039 5.273908 15.005166 4.724269 41 H 7.518787 5.168994 5.457155 13.820713 4.711580 42 H 6.402807 3.227060 2.154165 12.972625 3.908190 43 H 3.358825 7.255786 8.682412 7.738193 5.766147 44 H 7.142324 2.102566 2.149662 12.019669 4.873399 45 H 4.093835 8.330798 10.071698 5.636197 7.082039 46 H 2.452251 5.727524 7.916709 5.653465 4.738185 47 H 5.836947 9.732991 11.645772 3.491018 8.861997 48 H 4.845890 7.643925 9.863056 3.491092 7.148420 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486768 17 C 3.560773 3.635430 1.395885 3.611164 4.890498 18 C 3.665164 4.403771 5.861123 4.277689 2.217222 19 C 4.445706 4.370804 2.449854 4.851790 5.829123 20 C 4.740599 4.792197 2.440261 4.674860 6.151834 21 C 4.803708 2.523871 3.402004 5.991537 5.400925 22 C 3.912917 4.503593 6.154383 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183458 6.522001 24 C 4.924504 5.527306 6.982489 5.318031 3.578016 25 C 5.570224 3.465677 4.006427 6.469718 6.135866 26 C 6.153940 6.679951 8.288191 6.583032 4.722111 27 C 5.200575 5.762566 6.971103 5.365786 4.115721 28 C 7.344181 7.806674 9.382510 7.655684 5.970251 29 C 6.562181 7.034692 8.236525 6.632479 5.501240 30 C 7.522263 7.964030 9.362688 7.679846 6.298477 31 C 8.895429 9.286731 10.656452 8.982931 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745378 1.088793 2.861093 4.219336 3.076707 35 H 2.163939 4.187557 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703143 3.785982 3.728875 39 H 3.745763 3.881457 2.131143 3.614355 4.907272 40 H 5.161829 5.049957 3.426965 5.636674 6.479466 41 H 5.623755 5.704731 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711431 6.238338 5.568107 43 H 4.949668 5.363954 7.153195 5.830697 3.498211 44 H 6.419492 4.448424 4.798489 7.183214 6.978388 45 H 6.339636 6.866934 8.569963 6.883311 4.849156 46 H 4.546830 5.147714 6.111150 4.615986 3.708907 47 H 8.285532 8.718642 10.374662 8.627649 6.868259 48 H 7.027465 7.462248 8.476164 6.967911 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620363 6.751628 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439581 4.090590 6.840091 4.147093 4.710092 22 C 6.648417 7.243113 1.373371 8.011243 8.523771 23 C 2.370385 2.387639 8.613774 1.388701 1.387840 24 C 7.880777 7.709655 1.467740 9.232258 9.085486 25 C 4.602660 4.080865 7.279425 5.197970 4.728867 26 C 9.106532 9.076496 2.508204 10.473303 10.449354 27 C 8.053261 7.460667 2.478544 9.350369 8.835402 28 C 10.292851 10.057038 3.777478 11.649385 11.439945 29 C 9.369537 8.619353 3.758526 10.646384 9.979759 30 C 10.413983 9.856068 4.267156 11.731383 11.230698 31 C 11.753564 11.064910 5.695692 13.054032 12.426614 32 H 2.755103 3.856805 4.315359 3.989101 4.830074 33 H 4.123331 4.468719 3.612495 5.446813 5.718654 34 H 2.909211 4.161339 4.713266 4.189208 5.156162 35 H 4.551097 3.809524 4.075133 5.572798 4.968537 36 H 3.362502 2.986332 5.339821 4.149285 3.837069 37 H 4.553006 4.616684 4.323598 5.522059 5.572666 38 H 3.982396 2.866326 4.858345 5.029648 4.178776 39 H 3.355127 1.084346 6.524279 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404479 1.084606 42 H 3.347714 4.591189 7.109595 3.980428 5.090108 43 H 7.567209 8.278966 2.219677 8.921791 9.548362 44 H 5.483430 4.605838 7.994868 5.958160 5.140196 45 H 9.245734 9.484186 2.740926 10.617963 10.833677 46 H 7.274375 6.487857 2.665989 8.525292 7.850742 47 H 11.234239 11.094226 4.655314 12.600597 12.476506 48 H 9.696806 8.688755 4.628169 10.915084 10.011689 21 22 23 24 25 21 C 0.000000 22 C 6.853823 0.000000 23 C 4.711889 8.834996 0.000000 24 C 7.859888 2.536359 9.745295 0.000000 25 C 2.089801 7.649706 5.229699 8.000067 0.000000 26 C 8.956168 3.029973 11.059052 1.403609 9.169478 27 C 7.982661 3.768175 9.669789 1.403615 7.768118 28 C 10.003119 4.411597 12.148171 2.425137 10.004591 29 C 9.138471 4.951267 10.892311 2.425992 8.732525 30 C 10.088145 5.212568 12.075767 2.799652 9.808529 31 C 11.323449 6.617427 13.335112 4.228213 10.894337 32 H 4.797789 4.233791 4.856986 5.688929 5.924570 33 H 3.247337 3.775208 6.101400 4.630863 3.889928 34 H 2.645799 4.497219 5.139896 5.981275 4.132592 35 H 6.304744 4.871473 5.719497 4.864057 6.452096 36 H 5.961842 5.803190 4.323038 6.375253 6.415447 37 H 6.876155 4.697789 5.948929 5.370475 7.496866 38 H 3.671175 5.579699 5.076070 5.536361 3.129332 39 H 4.554645 7.206488 3.375042 7.309912 4.103670 40 H 4.637373 8.530621 2.164082 9.965334 5.932470 41 H 5.520204 9.390014 2.146713 9.746083 5.204380 42 H 1.080769 6.922283 4.803370 8.247407 3.149698 43 H 7.584224 1.081200 9.807876 2.945856 8.443374 44 H 3.135141 8.478651 5.778265 8.578721 1.081214 45 H 9.135296 2.738695 11.322555 2.164547 9.573101 46 H 7.324512 4.028943 8.748517 2.148134 7.000741 47 H 10.886058 5.076701 13.148452 3.409854 10.946993 48 H 9.440685 5.892823 11.027249 3.411061 8.805863 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810345 6.134356 8.076457 7.512717 8.386275 33 H 5.731543 4.910465 6.825359 6.149690 7.007697 34 H 7.024388 6.427519 8.244152 7.740365 8.562618 35 H 6.187663 4.660787 7.125534 5.841414 6.979687 36 H 7.661081 6.340319 8.715445 7.574342 8.680304 37 H 6.510401 5.573932 7.606946 6.818198 7.743875 38 H 6.874756 5.163482 7.721821 6.239457 7.448166 39 H 8.704013 6.881459 9.575357 7.946200 9.241391 40 H 11.149883 10.190479 12.375362 11.514537 12.545499 41 H 11.133041 9.363879 12.047863 10.426333 11.729280 42 H 9.279027 8.530587 10.407919 9.744350 10.622030 43 H 2.927633 4.311117 4.259506 5.312219 5.292652 44 H 9.750806 8.196412 10.477630 9.042320 10.155595 45 H 1.085285 3.406914 2.133563 3.878242 3.390370 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322541 3.301127 0.000000 34 H 9.925547 2.578090 1.778482 0.000000 35 H 8.218955 3.061666 4.289296 4.727586 0.000000 36 H 9.955217 2.501238 4.743042 4.520137 1.775669 37 H 9.049754 2.483912 4.905943 4.855761 1.774303 38 H 8.613324 4.033232 2.566554 3.473929 3.486810 39 H 10.381138 4.310102 4.507688 4.621381 3.490811 40 H 13.895141 4.521074 6.126002 4.662601 6.452912 41 H 12.859398 5.808301 6.570003 6.159630 5.525934 42 H 11.905162 4.726801 3.641129 2.544268 6.711845 43 H 6.626684 5.172363 4.590712 5.262714 5.934189 44 H 11.147071 6.857674 4.779878 5.184206 7.047448 45 H 4.583096 6.842686 5.943391 7.047407 6.647461 46 H 4.597680 5.562942 4.412141 5.915195 3.817513 47 H 2.673675 8.957269 7.720358 9.090149 8.141634 48 H 2.673386 8.041534 6.636253 8.266477 6.066405 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133474 4.671951 2.394817 0.000000 40 H 4.961528 6.181012 6.006833 4.954202 0.000000 41 H 4.504957 6.274165 4.731749 2.501129 4.303173 42 H 6.195797 7.016031 4.496749 5.225014 4.233959 43 H 6.849209 5.674939 6.556679 8.261198 9.375898 44 H 7.091619 8.242642 3.648088 4.460369 6.723921 45 H 7.970070 6.712294 7.409563 9.223200 11.207071 46 H 5.513657 4.974588 4.242415 5.853885 9.416080 47 H 9.700348 8.515550 8.757403 10.637768 13.290271 48 H 7.821855 7.237815 6.324281 7.910278 11.839770 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432907 7.586894 0.000000 44 H 5.409553 4.166842 9.274841 0.000000 45 H 11.589676 9.337652 2.281358 10.236792 0.000000 46 H 8.334573 7.935076 4.777512 7.400519 4.298856 47 H 13.105031 11.246269 4.716271 11.429192 2.459482 48 H 10.351814 10.135667 6.332052 8.995320 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937944822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395348144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2121 1074. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001174 -0.000001765 -0.000001334 2 9 0.000000832 -0.000001212 0.000001073 3 9 -0.000000584 0.000000890 0.000002706 4 8 -0.000000522 0.000000678 0.000000662 5 7 0.000000435 -0.000000652 0.000002393 6 7 0.000000025 -0.000000186 -0.000001300 7 7 -0.000000046 0.000000260 0.000002493 8 7 0.000000409 -0.000000649 0.000004096 9 7 -0.000000865 0.000001203 -0.000003367 10 6 0.000000025 0.000000007 0.000000517 11 6 0.000000122 -0.000000145 -0.000000625 12 6 0.000000566 -0.000000789 0.000001194 13 6 -0.000000178 0.000000312 0.000001058 14 6 -0.000000365 0.000000515 -0.000001325 15 6 0.000000685 -0.000000560 -0.000001198 16 6 0.000000169 -0.000000373 0.000001364 17 6 -0.000000851 0.000001114 0.000001442 18 6 0.000000294 -0.000000734 -0.000002049 19 6 0.000000179 -0.000000187 0.000001963 20 6 -0.000000926 0.000001346 0.000002025 21 6 0.000000333 -0.000000655 0.000003095 22 6 0.000001196 -0.000001562 -0.000001816 23 6 -0.000000667 0.000000703 0.000002011 24 6 0.000000389 -0.000000290 -0.000002103 25 6 -0.000000413 0.000000258 0.000003848 26 6 0.000000639 -0.000000736 -0.000002775 27 6 -0.000000389 0.000000603 -0.000002076 28 6 0.000000240 -0.000000422 -0.000002952 29 6 -0.000000702 0.000000928 -0.000002203 30 6 -0.000000302 0.000000517 -0.000002870 31 6 -0.000000533 0.000000891 -0.000003105 32 1 0.000000546 -0.000000739 -0.000000578 33 1 0.000000565 -0.000000794 0.000000888 34 1 0.000000910 -0.000001344 0.000001097 35 1 -0.000000744 0.000001062 -0.000001289 36 1 -0.000000564 0.000000843 -0.000000869 37 1 -0.000000233 0.000000381 -0.000002068 38 1 -0.000000645 0.000000850 0.000001285 39 1 -0.000001162 0.000001609 0.000001356 40 1 0.000000424 -0.000000686 0.000001986 41 1 -0.000001470 0.000002002 0.000002258 42 1 0.000001069 -0.000001483 0.000003041 43 1 0.000001556 -0.000002110 -0.000002151 44 1 -0.000000547 0.000000684 0.000004227 45 1 0.000001066 -0.000001388 -0.000003050 46 1 -0.000000613 0.000000906 -0.000001411 47 1 0.000000601 -0.000000723 -0.000003555 48 1 -0.000001129 0.000001628 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001456 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 0.000000051 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 18 19 59 DE= 6.37D-12 DEPred=-9.72D-12 R=-6.55D-01 Trust test=-6.55D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00228 0.00349 0.00369 0.00642 Eigenvalues --- 0.00705 0.01016 0.01248 0.01462 0.01539 Eigenvalues --- 0.01817 0.01898 0.01929 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02169 0.02178 Eigenvalues --- 0.02184 0.02197 0.02208 0.02221 0.02225 Eigenvalues --- 0.02244 0.02253 0.02262 0.02267 0.02433 Eigenvalues --- 0.02477 0.02511 0.02783 0.03339 0.04057 Eigenvalues --- 0.04892 0.05115 0.05392 0.05622 0.05649 Eigenvalues --- 0.05680 0.05919 0.06202 0.06705 0.06870 Eigenvalues --- 0.07853 0.08527 0.08581 0.09191 0.12567 Eigenvalues --- 0.14183 0.14937 0.15562 0.15962 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16017 Eigenvalues --- 0.16059 0.16114 0.16260 0.16345 0.17190 Eigenvalues --- 0.17686 0.19993 0.20631 0.21663 0.22041 Eigenvalues --- 0.22520 0.22749 0.23115 0.23895 0.24186 Eigenvalues --- 0.24394 0.24724 0.24956 0.25002 0.25145 Eigenvalues --- 0.25297 0.25787 0.25897 0.26481 0.27385 Eigenvalues --- 0.28051 0.28698 0.30664 0.31805 0.32151 Eigenvalues --- 0.32879 0.33667 0.34234 0.34452 0.34457 Eigenvalues --- 0.34580 0.34643 0.34892 0.35230 0.35342 Eigenvalues --- 0.35366 0.35416 0.35470 0.35553 0.35571 Eigenvalues --- 0.35684 0.35921 0.35976 0.36119 0.36247 Eigenvalues --- 0.37073 0.41098 0.41811 0.42284 0.42412 Eigenvalues --- 0.43154 0.44589 0.44934 0.45515 0.46109 Eigenvalues --- 0.46557 0.46740 0.47354 0.47485 0.47777 Eigenvalues --- 0.49019 0.49156 0.49724 0.49867 0.52260 Eigenvalues --- 0.52899 0.53784 0.55146 0.56515 0.61150 Eigenvalues --- 0.63281 0.66987 1.26424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.96178725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36885 0.63115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 -0.00000 0.00000 -0.00000 2.65020 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 -0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 0.00000 0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 0.00000 -0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 0.00000 1.90664 A27 2.14232 0.00000 -0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 0.00000 -0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 -0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 0.00000 2.09293 A45 2.00213 0.00000 -0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 0.00000 -0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 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 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.682532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633129 2.627138 2 9 0 -3.562613 -1.017875 1.751506 3 9 0 -6.953658 -0.906178 -1.480692 4 8 0 -0.769905 0.275547 -1.203635 5 7 0 -2.138738 1.986180 0.763984 6 7 0 1.556312 -1.068447 0.257637 7 7 0 -1.855249 2.696680 -0.349378 8 7 0 -3.726373 3.486134 0.631527 9 7 0 8.613564 0.928119 -1.745824 10 6 0 -1.497813 -0.216168 -0.101793 11 6 0 -0.873095 -1.582567 0.305072 12 6 0 -1.381769 0.793728 1.068035 13 6 0 -2.971744 -0.418644 -0.466322 14 6 0 -0.802282 -2.536253 -0.888865 15 6 0 0.489296 -1.406007 0.914282 16 6 0 -3.934333 -0.803301 0.467793 17 6 0 -3.417792 -0.208305 -1.772191 18 6 0 2.655888 -0.964240 1.077973 19 6 0 -5.274496 -0.973789 0.158923 20 6 0 -4.752361 -0.368216 -2.134175 21 6 0 -3.260863 2.458884 1.325293 22 6 0 2.411825 -1.233736 2.402342 23 6 0 -5.660375 -0.748565 -1.155940 24 6 0 3.943019 -0.572128 0.491626 25 6 0 -2.836137 3.584626 -0.383384 26 6 0 5.139555 -0.645152 1.221755 27 6 0 3.982840 -0.109122 -0.832827 28 6 0 6.342449 -0.258845 0.652495 29 6 0 5.180354 0.278344 -1.413929 30 6 0 6.367808 0.206446 -0.671246 31 6 0 7.605529 0.604018 -1.263508 32 1 0 -1.531107 -2.008902 1.069151 33 1 0 -0.331248 1.063728 1.198435 34 1 0 -1.765287 0.383517 2.000833 35 1 0 -0.133753 -2.135253 -1.652106 36 1 0 -1.794011 -2.674822 -1.327435 37 1 0 -0.424517 -3.511296 -0.570389 38 1 0 -0.985362 1.225213 -1.278107 39 1 0 -2.686368 0.082947 -2.517843 40 1 0 -5.988726 -1.269214 0.918756 41 1 0 -5.088825 -0.202982 -3.151948 42 1 0 -3.686941 2.036011 2.224013 43 1 0 3.095117 -1.209386 3.239905 44 1 0 -2.900645 4.328055 -1.165801 45 1 0 5.137216 -1.017715 2.241086 46 1 0 3.057363 -0.055740 -1.396081 47 1 0 7.264106 -0.319666 1.222206 48 1 0 5.203988 0.638287 -2.437570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545749 4.266734 6.301749 0.000000 5 N 4.998356 3.467992 6.048782 2.944740 0.000000 6 N 2.562173 5.332692 8.687216 3.058255 4.820843 7 N 5.869887 4.596382 6.344623 2.787403 1.350834 8 N 7.094545 4.644057 5.845447 4.734595 2.188148 9 N 9.345254 12.817078 15.677160 9.421746 11.091917 10 C 3.815818 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593760 2.916354 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952733 4.110531 6.391153 2.829549 4.997042 15 C 1.749197 4.155666 7.834749 2.983083 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255101 9.944522 4.298706 5.638440 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883943 3.515759 5.730089 4.167411 1.340777 22 C 1.712540 6.013659 10.143841 5.040279 5.810309 23 C 7.505852 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623681 11.078773 5.079776 6.603551 25 C 7.016623 5.125285 6.190751 3.986494 2.087547 26 C 4.702805 8.726241 12.394239 6.453830 7.752870 27 C 4.966827 8.027358 10.984626 4.782683 6.664369 28 C 6.077176 9.994709 13.481691 7.369964 8.774001 29 C 6.285540 9.388271 12.191874 5.953974 7.824903 30 C 6.759531 10.294754 13.392334 7.157874 8.808443 31 C 8.184086 11.681106 14.638913 8.382086 10.048474 32 H 2.797449 2.361094 6.092763 3.311147 4.052533 33 H 3.241740 3.883386 7.410437 2.565852 2.075255 34 H 3.293180 2.292694 6.379931 3.357240 2.058589 35 H 4.400680 4.958850 6.931891 2.533332 5.181088 36 H 4.822414 3.918330 5.456514 3.125507 5.120333 37 H 3.893445 4.632061 7.088368 3.854928 5.911120 38 H 5.145237 4.566424 6.340696 0.976644 2.465661 39 H 6.426917 4.495215 4.501535 2.331752 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369355 42 H 5.780652 3.092723 5.749152 4.832919 2.128638 43 H 2.449417 6.824762 11.106478 6.073588 6.613248 44 H 7.958344 6.125998 6.627463 4.578680 3.128731 45 H 4.435367 8.713594 12.651218 6.959362 8.009040 46 H 4.893290 7.393044 10.047435 3.846397 5.986216 47 H 6.780830 10.862113 14.484284 8.413342 9.692284 48 H 7.109436 9.856193 12.292654 6.110775 8.122954 6 7 8 9 10 6 N 0.000000 7 N 5.116972 0.000000 8 N 6.985038 2.255330 0.000000 9 N 7.602955 10.708591 12.824557 0.000000 10 C 3.191121 2.945122 4.383067 10.307869 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571660 2.419601 3.596771 10.384726 1.549791 13 C 4.631377 3.311417 4.125776 11.733296 1.531780 14 C 3.005310 5.365015 6.865206 10.069478 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501059 4.152136 4.297594 12.858757 2.570172 17 C 5.440750 3.592337 4.418367 12.084936 2.544919 18 C 1.375819 5.982477 7.793485 6.859209 4.382316 19 C 6.832178 5.042020 4.744571 14.146502 3.860738 20 C 6.783100 4.579558 4.853635 13.434256 3.840023 21 C 6.065240 2.199277 1.324105 12.360300 3.507252 22 C 2.314948 6.420908 7.942948 7.768042 4.753042 23 C 7.360781 5.196079 4.986790 14.384177 4.326846 24 C 2.448970 6.709122 8.678055 5.391744 5.484661 25 C 6.430833 1.323535 1.353612 11.832536 4.039361 26 C 3.734746 7.909714 9.799008 4.832230 6.781626 27 C 2.827976 6.495347 8.631463 4.832498 5.530228 28 C 4.870161 8.771609 10.742741 3.509812 7.876578 29 C 4.212084 7.515406 9.685225 3.509885 6.823793 30 C 5.063464 8.597880 10.693272 2.592093 7.897524 31 C 6.457866 9.732481 11.845241 1.163531 9.213746 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999026 2.717506 4.209074 9.417893 2.165549 34 H 4.022431 3.298834 3.917536 11.047831 2.202771 35 H 2.764329 5.292281 7.051375 9.268688 2.819046 36 H 4.039500 5.460163 6.747513 11.021517 2.763134 37 H 3.252203 6.374544 7.830126 10.137897 3.497058 38 H 3.752265 1.945368 4.033808 9.614905 1.929741 39 H 5.198974 3.496370 4.752033 11.357763 2.709138 40 H 7.576608 5.867036 5.273905 15.005170 4.724270 41 H 7.518786 5.168990 5.457155 13.820710 4.711580 42 H 6.402811 3.227060 2.154165 12.972642 3.908191 43 H 3.358825 7.255785 8.682411 7.738196 5.766145 44 H 7.142330 2.102566 2.149662 12.019692 4.873399 45 H 4.093839 8.330774 10.071670 5.636196 7.082032 46 H 2.452246 5.727579 7.916763 5.653465 4.738201 47 H 5.836949 9.732978 11.645756 3.491018 8.861993 48 H 4.845887 7.643975 9.863110 3.491092 7.148432 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560773 3.635430 1.395885 3.611164 4.890498 18 C 3.665164 4.403774 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400926 22 C 3.912917 4.503591 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183457 6.522001 24 C 4.924504 5.527312 6.982490 5.318028 3.578016 25 C 5.570223 3.465677 4.006425 6.469718 6.135867 26 C 6.153942 6.679945 8.288189 6.583039 4.722112 27 C 5.200572 5.762589 6.971109 5.365770 4.115720 28 C 7.344182 7.806671 9.382509 7.655688 5.970252 29 C 6.562179 7.034715 8.236531 6.632464 5.501239 30 C 7.522263 7.964040 9.362690 7.679840 6.298477 31 C 8.895428 9.286743 10.656455 8.982924 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088793 2.861093 4.219336 3.076708 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745763 3.881457 2.131143 3.614355 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479468 41 H 5.623755 5.704731 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711433 6.238338 5.568108 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798487 7.183214 6.978389 45 H 6.339641 6.866916 8.569958 6.883327 4.849159 46 H 4.546825 5.147752 6.111160 4.615958 3.708904 47 H 8.285535 8.718633 10.374659 8.627658 6.868261 48 H 7.027461 7.462280 8.476173 6.967888 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090591 6.840095 4.147093 4.710093 22 C 6.648418 7.243112 1.373371 8.011244 8.523771 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880779 7.709655 1.467740 9.232260 9.085485 25 C 4.602657 4.080863 7.279429 5.197965 4.728863 26 C 9.106531 9.076494 2.508204 10.473303 10.449352 27 C 8.053267 7.460670 2.478545 9.350374 8.835404 28 C 10.292851 10.057036 3.777478 11.649385 11.439943 29 C 9.369544 8.619356 3.758526 10.646389 9.979760 30 C 10.413986 9.856068 4.267156 11.731385 11.230697 31 C 11.753567 11.064910 5.695692 13.054035 12.426614 32 H 2.755104 3.856807 4.315359 3.989103 4.830075 33 H 4.123331 4.468719 3.612499 5.446813 5.718653 34 H 2.909211 4.161339 4.713270 4.189208 5.156162 35 H 4.551096 3.809523 4.075132 5.572797 4.968536 36 H 3.362501 2.986332 5.339820 4.149283 3.837068 37 H 4.553005 4.616684 4.323596 5.522059 5.572666 38 H 3.982395 2.866324 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347716 4.591192 7.109598 3.980430 5.090111 43 H 7.567210 8.278965 2.219677 8.921792 9.548362 44 H 5.483426 4.605835 7.994872 5.958155 5.140190 45 H 9.245731 9.484182 2.740927 10.617961 10.833674 46 H 7.274386 6.487864 2.665989 8.525299 7.850746 47 H 11.234237 11.094223 4.655314 12.600595 12.476503 48 H 9.696815 8.688760 4.628169 10.915090 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711889 8.834997 0.000000 24 C 7.859896 2.536360 9.745295 0.000000 25 C 2.089800 7.649705 5.229695 8.000076 0.000000 26 C 8.956159 3.029972 11.059051 1.403609 9.169468 27 C 7.982692 3.768178 9.669792 1.403615 7.768154 28 C 10.003115 4.411597 12.148170 2.425137 10.004587 29 C 9.138503 4.951269 10.892314 2.425992 8.732562 30 C 10.088159 5.212569 12.075768 2.799652 9.808546 31 C 11.323466 6.617428 13.335113 4.228213 10.894357 32 H 4.797789 4.233791 4.856988 5.688929 5.924569 33 H 3.247337 3.775206 6.101400 4.630871 3.889929 34 H 2.645798 4.497219 5.139896 5.981281 4.132591 35 H 6.304745 4.871473 5.719496 4.864054 6.452097 36 H 5.961841 5.803190 4.323037 6.375250 6.415446 37 H 6.876155 4.697791 5.948929 5.370471 7.496865 38 H 3.671177 5.579697 5.076068 5.536365 3.129333 39 H 4.554647 7.206486 3.375042 7.309911 4.103669 40 H 4.637372 8.530623 2.164082 9.965336 5.932466 41 H 5.520204 9.390013 2.146713 9.746082 5.204376 42 H 1.080769 6.922281 4.803372 8.247414 3.149698 43 H 7.584222 1.081200 9.807876 2.945857 8.443373 44 H 3.135141 8.478650 5.778259 8.578730 1.081214 45 H 9.135270 2.738691 11.322553 2.164547 9.573074 46 H 7.324561 4.028947 8.748522 2.148134 7.000798 47 H 10.886044 5.076700 13.148450 3.409854 10.946978 48 H 9.440732 5.892826 11.027253 3.411061 8.805919 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076458 7.512715 8.386275 33 H 5.731535 4.910495 6.825356 6.149718 7.007710 34 H 7.024383 6.427541 8.244151 7.740387 8.562628 35 H 6.187670 4.660768 7.125538 5.841397 6.979681 36 H 7.661088 6.340304 8.715449 7.574327 8.680298 37 H 6.510412 5.573908 7.606952 6.818175 7.743866 38 H 6.874750 5.163502 7.721818 6.239476 7.448173 39 H 8.704010 6.881461 9.575354 7.946201 9.241389 40 H 11.149883 10.190485 12.375363 11.514543 12.545502 41 H 11.133038 9.363879 12.047860 10.426333 11.729278 42 H 9.279018 8.530615 10.407915 9.744379 10.622043 43 H 2.927630 4.311123 4.259505 5.312224 5.292655 44 H 9.750796 8.196450 10.477626 9.042360 10.155613 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322555 3.301126 0.000000 34 H 9.925559 2.578089 1.778482 0.000000 35 H 8.218947 3.061666 4.289298 4.727586 0.000000 36 H 9.955211 2.501238 4.743043 4.520136 1.775669 37 H 9.049744 2.483911 4.905944 4.855760 1.774303 38 H 8.613333 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621381 3.490810 40 H 13.895144 4.521076 6.126002 4.662601 6.452911 41 H 12.859396 5.808303 6.570002 6.159630 5.525933 42 H 11.905178 4.726801 3.641128 2.544267 6.711846 43 H 6.626687 5.172363 4.590710 5.262714 5.934190 44 H 11.147093 6.857673 4.779879 5.184206 7.047449 45 H 4.583095 6.842691 5.943368 7.047391 6.647478 46 H 4.597680 5.562936 4.412189 5.915228 3.817479 47 H 2.673675 8.957271 7.720346 9.090141 8.141643 48 H 2.673386 8.041530 6.636292 8.266506 6.066380 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133474 4.671951 2.394815 0.000000 40 H 4.961526 6.181011 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731747 2.501129 4.303173 42 H 6.195797 7.016031 4.496750 5.225016 4.233960 43 H 6.849209 5.674941 6.556677 8.261195 9.375901 44 H 7.091618 8.242642 3.648089 4.460367 6.723915 45 H 7.970085 6.712319 7.409549 9.223195 11.207069 46 H 5.513631 4.974548 4.242451 5.853890 9.416088 47 H 9.700356 8.515564 8.757394 10.637763 13.290270 48 H 7.821833 7.237781 6.324310 7.910282 11.839777 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432906 7.586892 0.000000 44 H 5.409548 4.166842 9.274840 0.000000 45 H 11.589673 9.337627 2.281348 10.236765 0.000000 46 H 8.334575 7.935120 4.777519 7.400578 4.298856 47 H 13.105028 11.246255 4.716268 11.429176 2.459481 48 H 10.351815 10.135709 6.332058 8.995380 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935951915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393355298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2267 83. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001226 -0.000001736 -0.000001370 2 9 0.000000841 -0.000001201 0.000001024 3 9 -0.000000637 0.000000889 0.000002681 4 8 -0.000000539 0.000000746 0.000000575 5 7 0.000000429 -0.000000605 0.000002331 6 7 0.000000187 -0.000000167 -0.000001356 7 7 -0.000000155 0.000000241 0.000002589 8 7 0.000000362 -0.000000497 0.000003977 9 7 -0.000000790 0.000001224 -0.000003386 10 6 0.000000005 0.000000037 0.000000551 11 6 0.000000174 -0.000000215 -0.000000601 12 6 0.000000514 -0.000000762 0.000001189 13 6 -0.000000170 0.000000276 0.000001170 14 6 -0.000000377 0.000000552 -0.000001262 15 6 0.000000452 -0.000000604 -0.000001138 16 6 0.000000182 -0.000000380 0.000001391 17 6 -0.000000856 0.000001120 0.000001406 18 6 0.000000526 -0.000000686 -0.000001860 19 6 0.000000092 -0.000000167 0.000001819 20 6 -0.000001004 0.000001329 0.000002017 21 6 0.000000474 -0.000000805 0.000003156 22 6 0.000001163 -0.000001552 -0.000001966 23 6 -0.000000523 0.000000687 0.000002165 24 6 0.000000204 -0.000000303 -0.000002190 25 6 -0.000000308 0.000000223 0.000003792 26 6 0.000000557 -0.000000761 -0.000002816 27 6 -0.000000356 0.000000568 -0.000001869 28 6 0.000000336 -0.000000375 -0.000003097 29 6 -0.000000673 0.000000960 -0.000002198 30 6 -0.000000300 0.000000490 -0.000002805 31 6 -0.000000633 0.000000874 -0.000003093 32 1 0.000000516 -0.000000731 -0.000000570 33 1 0.000000571 -0.000000799 0.000000877 34 1 0.000000923 -0.000001350 0.000001117 35 1 -0.000000735 0.000001072 -0.000001310 36 1 -0.000000590 0.000000836 -0.000000893 37 1 -0.000000221 0.000000359 -0.000002074 38 1 -0.000000616 0.000000825 0.000001299 39 1 -0.000001150 0.000001614 0.000001331 40 1 0.000000456 -0.000000676 0.000001983 41 1 -0.000001449 0.000002001 0.000002271 42 1 0.000001028 -0.000001528 0.000003095 43 1 0.000001529 -0.000002108 -0.000002195 44 1 -0.000000564 0.000000691 0.000004236 45 1 0.000001070 -0.000001430 -0.000003020 46 1 -0.000000627 0.000000931 -0.000001433 47 1 0.000000580 -0.000000741 -0.000003568 48 1 -0.000001125 0.000001634 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000016 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 18 19 60 DE= 1.68D-11 DEPred=-1.68D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00245 0.00334 0.00366 0.00635 Eigenvalues --- 0.00707 0.01014 0.01211 0.01458 0.01537 Eigenvalues --- 0.01817 0.01898 0.01927 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02164 0.02168 0.02175 Eigenvalues --- 0.02183 0.02197 0.02208 0.02219 0.02223 Eigenvalues --- 0.02244 0.02253 0.02262 0.02267 0.02433 Eigenvalues --- 0.02480 0.02511 0.02781 0.03341 0.04059 Eigenvalues --- 0.04894 0.05111 0.05368 0.05619 0.05649 Eigenvalues --- 0.05680 0.05921 0.06202 0.06700 0.06873 Eigenvalues --- 0.07866 0.08505 0.08584 0.09183 0.12515 Eigenvalues --- 0.13837 0.14910 0.15575 0.15961 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16016 Eigenvalues --- 0.16060 0.16114 0.16234 0.16350 0.17202 Eigenvalues --- 0.17640 0.20043 0.20590 0.21660 0.22029 Eigenvalues --- 0.22489 0.22744 0.23094 0.23913 0.24192 Eigenvalues --- 0.24382 0.24721 0.24948 0.25004 0.25140 Eigenvalues --- 0.25298 0.25791 0.25866 0.26450 0.27385 Eigenvalues --- 0.28064 0.28708 0.30683 0.31765 0.32109 Eigenvalues --- 0.32849 0.33648 0.34236 0.34449 0.34452 Eigenvalues --- 0.34560 0.34635 0.34897 0.35196 0.35342 Eigenvalues --- 0.35366 0.35404 0.35462 0.35554 0.35556 Eigenvalues --- 0.35694 0.35914 0.35978 0.36090 0.36249 Eigenvalues --- 0.37061 0.40873 0.41761 0.42276 0.42460 Eigenvalues --- 0.43164 0.44595 0.44912 0.45496 0.46060 Eigenvalues --- 0.46552 0.46664 0.47256 0.47443 0.47750 Eigenvalues --- 0.48901 0.49135 0.49685 0.49756 0.52240 Eigenvalues --- 0.52899 0.53789 0.54999 0.56516 0.61129 Eigenvalues --- 0.63188 0.66928 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.71562398D-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= 1.52327607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 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0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.029928D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633126 2.627138 2 9 0 -3.562614 -1.017877 1.751505 3 9 0 -6.953657 -0.906179 -1.480694 4 8 0 -0.769905 0.275550 -1.203634 5 7 0 -2.138740 1.986180 0.763987 6 7 0 1.556313 -1.068446 0.257636 7 7 0 -1.855251 2.696682 -0.349374 8 7 0 -3.726377 3.486131 0.631529 9 7 0 8.613566 0.928112 -1.745826 10 6 0 -1.497813 -0.216166 -0.101792 11 6 0 -0.873094 -1.582565 0.305072 12 6 0 -1.381770 0.793728 1.068037 13 6 0 -2.971744 -0.418643 -0.466322 14 6 0 -0.802280 -2.536251 -0.888866 15 6 0 0.489297 -1.406005 0.914282 16 6 0 -3.934333 -0.803302 0.467792 17 6 0 -3.417792 -0.208303 -1.772192 18 6 0 2.655889 -0.964239 1.077973 19 6 0 -5.274496 -0.973790 0.158921 20 6 0 -4.752360 -0.368214 -2.134176 21 6 0 -3.260867 2.458881 1.325295 22 6 0 2.411825 -1.233733 2.402342 23 6 0 -5.660374 -0.748565 -1.155942 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836141 3.584626 -0.383380 26 6 0 5.139555 -0.645147 1.221756 27 6 0 3.982842 -0.109129 -0.832830 28 6 0 6.342449 -0.258842 0.652496 29 6 0 5.180356 0.278336 -1.413932 30 6 0 6.367810 0.206442 -0.671247 31 6 0 7.605530 0.604012 -1.263510 32 1 0 -1.531106 -2.008902 1.069150 33 1 0 -0.331249 1.063729 1.198438 34 1 0 -1.765288 0.383516 2.000834 35 1 0 -0.133752 -2.135250 -1.652107 36 1 0 -1.794010 -2.674820 -1.327436 37 1 0 -0.424516 -3.511293 -0.570390 38 1 0 -0.985363 1.225216 -1.278105 39 1 0 -2.686367 0.082951 -2.517842 40 1 0 -5.988726 -1.269217 0.918753 41 1 0 -5.088824 -0.202980 -3.151949 42 1 0 -3.686945 2.036006 2.224014 43 1 0 3.095117 -1.209382 3.239905 44 1 0 -2.900650 4.328056 -1.165797 45 1 0 5.137216 -1.017705 2.241090 46 1 0 3.057366 -0.055750 -1.396084 47 1 0 7.264106 -0.319660 1.222209 48 1 0 5.203991 0.638274 -2.437575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998354 3.467992 6.048782 2.944740 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820845 7 N 5.869885 4.596382 6.344622 2.787403 1.350834 8 N 7.094543 4.644056 5.845444 4.734595 2.188148 9 N 9.345254 12.817081 15.677160 9.421748 11.091923 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593758 2.916354 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826787 14 C 3.952734 4.110531 6.391152 2.829550 4.997042 15 C 1.749197 4.155666 7.834749 2.983083 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638442 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883941 3.515758 5.730087 4.167410 1.340777 22 C 1.712540 6.013659 10.143841 5.040278 5.810309 23 C 7.505852 3.595327 1.342716 4.996777 4.854571 24 C 3.975753 7.623682 11.078773 5.079776 6.603554 25 C 7.016621 5.125284 6.190749 3.986494 2.087547 26 C 4.702805 8.726242 12.394238 6.453829 7.752871 27 C 4.966828 8.027360 10.984627 4.782685 6.664376 28 C 6.077176 9.994710 13.481691 7.369964 8.774003 29 C 6.285540 9.388274 12.191875 5.953977 7.824911 30 C 6.759532 10.294756 13.392334 7.157875 8.808448 31 C 8.184086 11.681108 14.638913 8.382087 10.048479 32 H 2.797449 2.361094 6.092763 3.311147 4.052532 33 H 3.241737 3.883386 7.410436 2.565851 2.075255 34 H 3.293178 2.292694 6.379931 3.357240 2.058589 35 H 4.400681 4.958850 6.931890 2.533333 5.181088 36 H 4.822415 3.918329 5.456513 3.125508 5.120332 37 H 3.893447 4.632060 7.088368 3.854928 5.911120 38 H 5.145235 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762141 5.369354 42 H 5.780651 3.092722 5.749150 4.832918 2.128638 43 H 2.449417 6.824763 11.106478 6.073586 6.613247 44 H 7.958342 6.125998 6.627461 4.578680 3.128731 45 H 4.435367 8.713594 12.651218 6.959360 8.009038 46 H 4.893290 7.393047 10.047436 3.846401 5.986226 47 H 6.780830 10.862114 14.484284 8.413341 9.692284 48 H 7.109436 9.856196 12.292655 6.110778 8.122965 6 7 8 9 10 6 N 0.000000 7 N 5.116974 0.000000 8 N 6.985041 2.255330 0.000000 9 N 7.602955 10.708597 12.824566 0.000000 10 C 3.191122 2.945122 4.383066 10.307871 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571663 2.419601 3.596771 10.384730 1.549791 13 C 4.631378 3.311416 4.125774 11.733298 1.531780 14 C 3.005309 5.365015 6.865205 10.069476 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152136 4.297592 12.858758 2.570172 17 C 5.440751 3.592336 4.418365 12.084937 2.544919 18 C 1.375819 5.982478 7.793487 6.859209 4.382317 19 C 6.832178 5.042020 4.744569 14.146503 3.860738 20 C 6.783100 4.579557 4.853632 13.434256 3.840023 21 C 6.065242 2.199277 1.324105 12.360308 3.507252 22 C 2.314948 6.420907 7.942948 7.768042 4.753041 23 C 7.360781 5.196079 4.986788 14.384178 4.326846 24 C 2.448970 6.709125 8.678059 5.391744 5.484662 25 C 6.430835 1.323535 1.353612 11.832545 4.039361 26 C 3.734746 7.909715 9.799009 4.832230 6.781626 27 C 2.827976 6.495355 8.631472 4.832498 5.530231 28 C 4.870161 8.771611 10.742744 3.509812 7.876578 29 C 4.212084 7.515415 9.685235 3.509885 6.823796 30 C 5.063464 8.597885 10.693279 2.592093 7.897525 31 C 6.457866 9.732487 11.845249 1.163531 9.213748 32 H 3.327937 4.925423 5.933474 10.929982 2.141521 33 H 2.999029 2.717506 4.209075 9.417898 2.165549 34 H 4.022433 3.298834 3.917536 11.047835 2.202771 35 H 2.764328 5.292281 7.051374 9.268686 2.819046 36 H 4.039499 5.460163 6.747511 11.021515 2.763134 37 H 3.252201 6.374544 7.830125 10.137894 3.497058 38 H 3.752267 1.945368 4.033807 9.614909 1.929741 39 H 5.198974 3.496369 4.752031 11.357764 2.709138 40 H 7.576608 5.867036 5.273903 15.005171 4.724270 41 H 7.518786 5.168990 5.457152 13.820710 4.711580 42 H 6.402813 3.227060 2.154165 12.972649 3.908190 43 H 3.358825 7.255784 8.682411 7.738196 5.766145 44 H 7.142332 2.102566 2.149661 12.019701 4.873398 45 H 4.093840 8.330772 10.071668 5.636196 7.082031 46 H 2.452245 5.727591 7.916774 5.653465 4.738204 47 H 5.836949 9.732978 11.645758 3.491018 8.861993 48 H 4.845886 7.643987 9.863122 3.491092 7.148436 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560773 3.635430 1.395885 3.611164 4.890498 18 C 3.665164 4.403775 5.861124 4.277688 2.217222 19 C 4.445706 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674859 6.151835 21 C 4.803707 2.523871 3.402003 5.991536 5.400926 22 C 3.912917 4.503591 6.154382 4.781117 2.437235 23 C 5.074265 5.062727 2.795202 5.183457 6.522001 24 C 4.924504 5.527314 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006424 6.469717 6.135867 26 C 6.153942 6.679945 8.288189 6.583039 4.722112 27 C 5.200572 5.762595 6.971111 5.365767 4.115719 28 C 7.344182 7.806673 9.382509 7.655687 5.970252 29 C 6.562178 7.034721 8.236533 6.632461 5.501239 30 C 7.522263 7.964044 9.362691 7.679838 6.298477 31 C 8.895428 9.286747 10.656456 8.982922 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187907 2.617944 34 H 2.745378 1.088794 2.861093 4.219336 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745764 3.881457 2.131143 3.614355 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479468 41 H 5.623755 5.704731 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568108 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339641 6.866914 8.569958 6.883329 4.849159 46 H 4.546824 5.147760 6.111163 4.615953 3.708903 47 H 8.285535 8.718634 10.374659 8.627659 6.868261 48 H 7.027461 7.462287 8.476175 6.967884 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090589 6.840097 4.147091 4.710091 22 C 6.648418 7.243112 1.373371 8.011244 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602656 4.080861 7.279431 5.197964 4.728861 26 C 9.106531 9.076494 2.508204 10.473303 10.449351 27 C 8.053269 7.460671 2.478545 9.350375 8.835404 28 C 10.292852 10.057036 3.777478 11.649386 11.439943 29 C 9.369545 8.619357 3.758526 10.646390 9.979761 30 C 10.413988 9.856069 4.267156 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426614 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909211 4.161339 4.713271 4.189208 5.156162 35 H 4.551095 3.809522 4.075132 5.572796 4.968535 36 H 3.362500 2.986332 5.339820 4.149282 3.837068 37 H 4.553005 4.616684 4.323596 5.522058 5.572666 38 H 3.982395 2.866323 4.858347 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347714 4.591190 7.109601 3.980428 5.090109 43 H 7.567210 8.278964 2.219677 8.921793 9.548361 44 H 5.483425 4.605833 7.994874 5.958154 5.140189 45 H 9.245731 9.484182 2.740927 10.617961 10.833674 46 H 7.274388 6.487865 2.665989 8.525301 7.850747 47 H 11.234237 11.094222 4.655314 12.600595 12.476503 48 H 9.696817 8.688761 4.628169 10.915092 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711887 8.834997 0.000000 24 C 7.859899 2.536360 9.745296 0.000000 25 C 2.089800 7.649705 5.229693 8.000079 0.000000 26 C 8.956160 3.029972 11.059051 1.403609 9.169469 27 C 7.982700 3.768178 9.669793 1.403615 7.768163 28 C 10.003118 4.411597 12.148170 2.425137 10.004589 29 C 9.138512 4.951269 10.892314 2.425992 8.732572 30 C 10.088166 5.212569 12.075768 2.799652 9.808552 31 C 11.323473 6.617428 13.335114 4.228213 10.894365 32 H 4.797788 4.233791 4.856988 5.688928 5.924569 33 H 3.247338 3.775206 6.101400 4.630874 3.889929 34 H 2.645799 4.497219 5.139896 5.981284 4.132591 35 H 6.304745 4.871473 5.719495 4.864053 6.452097 36 H 5.961840 5.803191 4.323036 6.375250 6.415445 37 H 6.876154 4.697792 5.948928 5.370469 7.496865 38 H 3.671176 5.579696 5.076068 5.536366 3.129333 39 H 4.554645 7.206485 3.375042 7.309911 4.103668 40 H 4.637370 8.530624 2.164082 9.965337 5.932465 41 H 5.520202 9.390012 2.146713 9.746082 5.204374 42 H 1.080769 6.922282 4.803370 8.247418 3.149698 43 H 7.584222 1.081200 9.807876 2.945857 8.443372 44 H 3.135141 8.478650 5.778257 8.578734 1.081214 45 H 9.135268 2.738691 11.322553 2.164548 9.573072 46 H 7.324571 4.028947 8.748523 2.148134 7.000809 47 H 10.886045 5.076700 13.148450 3.409854 10.946979 48 H 9.440743 5.892827 11.027254 3.411061 8.805931 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076458 7.512714 8.386275 33 H 5.731536 4.910502 6.825358 6.149725 7.007715 34 H 7.024384 6.427546 8.244153 7.740392 8.562632 35 H 6.187670 4.660765 7.125538 5.841393 6.979679 36 H 7.661088 6.340301 8.715449 7.574324 8.680297 37 H 6.510412 5.573903 7.606951 6.818170 7.743863 38 H 6.874750 5.163507 7.721819 6.239481 7.448176 39 H 8.704009 6.881461 9.575353 7.946202 9.241390 40 H 11.149883 10.190486 12.375364 11.514544 12.545503 41 H 11.133038 9.363879 12.047860 10.426333 11.729278 42 H 9.279019 8.530623 10.407917 9.744387 10.622049 43 H 2.927629 4.311123 4.259505 5.312225 5.292655 44 H 9.750797 8.196458 10.477629 9.042370 10.155620 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322560 3.301126 0.000000 34 H 9.925563 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289298 4.727586 0.000000 36 H 9.955209 2.501238 4.743043 4.520136 1.775669 37 H 9.049740 2.483911 4.905944 4.855760 1.774303 38 H 8.613336 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621381 3.490810 40 H 13.895145 4.521076 6.126002 4.662601 6.452910 41 H 12.859396 5.808303 6.570002 6.159630 5.525932 42 H 11.905185 4.726799 3.641129 2.544267 6.711845 43 H 6.626687 5.172364 4.590709 5.262714 5.934190 44 H 11.147101 6.857672 4.779880 5.184206 7.047449 45 H 4.583095 6.842691 5.943366 7.047390 6.647480 46 H 4.597680 5.562936 4.412199 5.915235 3.817473 47 H 2.673675 8.957272 7.720347 9.090142 8.141644 48 H 2.673386 8.041529 6.636301 8.266513 6.066375 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671952 2.394814 0.000000 40 H 4.961525 6.181010 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731747 2.501129 4.303173 42 H 6.195796 7.016030 4.496750 5.225015 4.233958 43 H 6.849210 5.674942 6.556676 8.261195 9.375901 44 H 7.091618 8.242642 3.648088 4.460365 6.723914 45 H 7.970087 6.712322 7.409547 9.223195 11.207069 46 H 5.513627 4.974540 4.242458 5.853892 9.416090 47 H 9.700357 8.515564 8.757394 10.637762 13.290270 48 H 7.821829 7.237774 6.324316 7.910283 11.839779 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432906 7.586892 0.000000 44 H 5.409546 4.166842 9.274839 0.000000 45 H 11.589673 9.337625 2.281346 10.236763 0.000000 46 H 8.334575 7.935130 4.777520 7.400590 4.298856 47 H 13.105027 11.246257 4.716267 11.429177 2.459481 48 H 10.351815 10.135720 6.332059 8.995394 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935790421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393193743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3455 3298. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2622 2161. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001275 -0.000001724 -0.000001409 2 9 0.000000839 -0.000001191 0.000001003 3 9 -0.000000650 0.000000891 0.000002675 4 8 -0.000000558 0.000000753 0.000000534 5 7 0.000000395 -0.000000541 0.000002286 6 7 0.000000273 -0.000000128 -0.000001436 7 7 -0.000000207 0.000000207 0.000002649 8 7 0.000000294 -0.000000421 0.000003998 9 7 -0.000000823 0.000001217 -0.000003370 10 6 0.000000009 0.000000049 0.000000598 11 6 0.000000167 -0.000000227 -0.000000634 12 6 0.000000482 -0.000000720 0.000001203 13 6 -0.000000158 0.000000251 0.000001190 14 6 -0.000000379 0.000000551 -0.000001256 15 6 0.000000310 -0.000000650 -0.000001037 16 6 0.000000157 -0.000000394 0.000001397 17 6 -0.000000852 0.000001123 0.000001398 18 6 0.000000631 -0.000000685 -0.000001747 19 6 0.000000088 -0.000000153 0.000001777 20 6 -0.000001038 0.000001320 0.000002022 21 6 0.000000574 -0.000000920 0.000003194 22 6 0.000001144 -0.000001555 -0.000001999 23 6 -0.000000484 0.000000684 0.000002216 24 6 0.000000171 -0.000000301 -0.000002212 25 6 -0.000000203 0.000000168 0.000003733 26 6 0.000000464 -0.000000782 -0.000002814 27 6 -0.000000375 0.000000536 -0.000001783 28 6 0.000000337 -0.000000425 -0.000002953 29 6 -0.000000806 0.000000969 -0.000002274 30 6 -0.000000374 0.000000477 -0.000002788 31 6 -0.000000377 0.000000955 -0.000003215 32 1 0.000000519 -0.000000730 -0.000000565 33 1 0.000000560 -0.000000803 0.000000877 34 1 0.000000932 -0.000001351 0.000001107 35 1 -0.000000731 0.000001075 -0.000001316 36 1 -0.000000590 0.000000840 -0.000000892 37 1 -0.000000219 0.000000354 -0.000002073 38 1 -0.000000595 0.000000833 0.000001290 39 1 -0.000001141 0.000001611 0.000001329 40 1 0.000000466 -0.000000672 0.000001982 41 1 -0.000001444 0.000002001 0.000002267 42 1 0.000001016 -0.000001521 0.000003104 43 1 0.000001504 -0.000002108 -0.000002231 44 1 -0.000000575 0.000000719 0.000004214 45 1 0.000001084 -0.000001431 -0.000003037 46 1 -0.000000618 0.000000941 -0.000001445 47 1 0.000000616 -0.000000740 -0.000003563 48 1 -0.000001108 0.000001648 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004214 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000028 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 18 19 61 Trust test= 0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00157 0.00263 0.00326 0.00376 0.00638 Eigenvalues --- 0.00705 0.01011 0.01224 0.01466 0.01537 Eigenvalues --- 0.01819 0.01897 0.01928 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02177 Eigenvalues --- 0.02183 0.02197 0.02208 0.02220 0.02223 Eigenvalues --- 0.02244 0.02253 0.02262 0.02267 0.02432 Eigenvalues --- 0.02473 0.02511 0.02782 0.03343 0.04050 Eigenvalues --- 0.04888 0.05071 0.05374 0.05623 0.05648 Eigenvalues --- 0.05680 0.05923 0.06201 0.06701 0.06879 Eigenvalues --- 0.07844 0.08511 0.08585 0.09190 0.12506 Eigenvalues --- 0.13999 0.14912 0.15512 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16019 Eigenvalues --- 0.16063 0.16114 0.16252 0.16346 0.17185 Eigenvalues --- 0.17659 0.19948 0.20630 0.21560 0.22027 Eigenvalues --- 0.22503 0.22733 0.23072 0.23907 0.24175 Eigenvalues --- 0.24344 0.24721 0.24956 0.25006 0.25138 Eigenvalues --- 0.25298 0.25793 0.25882 0.26450 0.27393 Eigenvalues --- 0.28053 0.28707 0.30664 0.31798 0.32123 Eigenvalues --- 0.32834 0.33650 0.34227 0.34452 0.34455 Eigenvalues --- 0.34577 0.34635 0.34893 0.35208 0.35341 Eigenvalues --- 0.35367 0.35414 0.35466 0.35552 0.35556 Eigenvalues --- 0.35691 0.35916 0.35965 0.36079 0.36243 Eigenvalues --- 0.37057 0.41102 0.41813 0.42137 0.42436 Eigenvalues --- 0.43184 0.44612 0.44885 0.45464 0.46066 Eigenvalues --- 0.46552 0.46755 0.47332 0.47492 0.47770 Eigenvalues --- 0.48957 0.49104 0.49710 0.49793 0.52225 Eigenvalues --- 0.52806 0.53760 0.54966 0.56517 0.61161 Eigenvalues --- 0.63219 0.66904 1.26356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.05661445D-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= 1.57087111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 -0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 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0.00000 -0.00000 -0.00000 3.13915 D30 -0.93648 0.00000 0.00000 0.00000 0.00000 -0.93647 D31 1.22130 0.00000 0.00000 0.00000 0.00000 1.22131 D32 -3.01178 0.00000 0.00000 0.00000 0.00000 -3.01178 D33 -3.00713 0.00000 0.00000 0.00000 0.00000 -3.00713 D34 -0.84935 0.00000 0.00000 0.00000 0.00000 -0.84934 D35 1.20075 0.00000 0.00000 0.00000 0.00000 1.20076 D36 1.16897 0.00000 0.00000 0.00000 0.00000 1.16898 D37 -2.95643 0.00000 0.00000 0.00000 0.00000 -2.95643 D38 -0.90633 0.00000 0.00000 0.00000 0.00000 -0.90632 D39 1.23636 -0.00000 0.00000 -0.00000 -0.00000 1.23636 D40 -0.84474 0.00000 0.00000 -0.00000 -0.00000 -0.84474 D41 -2.95500 -0.00000 0.00000 -0.00000 -0.00000 -2.95500 D42 -2.98963 -0.00000 0.00000 -0.00000 -0.00000 -2.98963 D43 1.21246 0.00000 0.00000 -0.00000 -0.00000 1.21246 D44 -0.89780 -0.00000 0.00000 -0.00000 -0.00000 -0.89780 D45 -0.88602 -0.00000 0.00000 -0.00000 -0.00000 -0.88603 D46 -2.96712 -0.00000 0.00000 -0.00000 -0.00000 -2.96712 D47 1.20580 -0.00000 0.00000 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0.00000 -0.00596 D85 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D86 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D87 3.13050 -0.00000 0.00000 -0.00000 -0.00000 3.13050 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96768 0.00000 0.00000 0.00001 0.00001 -2.96767 D90 0.17595 0.00000 0.00000 0.00001 0.00001 0.17597 D91 0.18849 0.00000 0.00000 0.00001 0.00001 0.18850 D92 -2.95106 0.00000 0.00000 0.00001 0.00001 -2.95105 D93 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13171 D102 0.02247 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000015 0.000004 NO Predicted change in Energy=-1.722037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633142 2.627135 2 9 0 -3.562610 -1.017868 1.751511 3 9 0 -6.953663 -0.906173 -1.480678 4 8 0 -0.769906 0.275538 -1.203643 5 7 0 -2.138728 1.986180 0.763975 6 7 0 1.556310 -1.068450 0.257636 7 7 0 -1.855241 2.696676 -0.349390 8 7 0 -3.726359 3.486139 0.631518 9 7 0 8.613558 0.928141 -1.745813 10 6 0 -1.497812 -0.216172 -0.101797 11 6 0 -0.873096 -1.582571 0.305070 12 6 0 -1.381762 0.793726 1.068027 13 6 0 -2.971745 -0.418645 -0.466322 14 6 0 -0.802285 -2.536260 -0.888865 15 6 0 0.489294 -1.406013 0.914281 16 6 0 -3.934332 -0.803298 0.467798 17 6 0 -3.417796 -0.208311 -1.772190 18 6 0 2.655886 -0.964245 1.077973 19 6 0 -5.274497 -0.973783 0.158932 20 6 0 -4.752366 -0.368219 -2.134170 21 6 0 -3.260851 2.458889 1.325286 22 6 0 2.411823 -1.233747 2.402341 23 6 0 -5.660378 -0.748562 -1.155931 24 6 0 3.943017 -0.572129 0.491627 25 6 0 -2.836126 3.584625 -0.383396 26 6 0 5.139553 -0.645163 1.221753 27 6 0 3.982835 -0.109107 -0.832820 28 6 0 6.342447 -0.258851 0.652496 29 6 0 5.180348 0.278365 -1.413919 30 6 0 6.367804 0.206457 -0.671240 31 6 0 7.605524 0.604035 -1.263499 32 1 0 -1.531109 -2.008904 1.069149 33 1 0 -0.331240 1.063724 1.198424 34 1 0 -1.765279 0.383520 2.000828 35 1 0 -0.133755 -2.135263 -1.652106 36 1 0 -1.794014 -2.674827 -1.327436 37 1 0 -0.424524 -3.511303 -0.570387 38 1 0 -0.985361 1.225205 -1.278117 39 1 0 -2.686373 0.082937 -2.517845 40 1 0 -5.988725 -1.269203 0.918767 41 1 0 -5.088833 -0.202988 -3.151942 42 1 0 -3.686927 2.036020 2.224009 43 1 0 3.095115 -1.209398 3.239904 44 1 0 -2.900634 4.328051 -1.165815 45 1 0 5.137216 -1.017738 2.241080 46 1 0 3.057357 -0.055717 -1.396071 47 1 0 7.264105 -0.319680 1.222204 48 1 0 5.203981 0.638321 -2.437557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770986 4.686018 0.000000 4 O 4.545755 4.266735 6.301749 0.000000 5 N 4.998362 3.467992 6.048783 2.944740 0.000000 6 N 2.562173 5.332688 8.687216 3.058255 4.820835 7 N 5.869894 4.596382 6.344623 2.787402 1.350834 8 N 7.094549 4.644058 5.845449 4.734595 2.188148 9 N 9.345253 12.817070 15.677161 9.421743 11.091896 10 C 3.815821 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593764 2.916354 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952731 4.110534 6.391156 2.829548 4.997042 15 C 1.749197 4.155663 7.834748 2.983086 4.293724 16 C 5.234936 1.353564 3.594927 3.737806 3.330630 17 C 6.233202 3.618401 3.615846 2.751123 3.589421 18 C 2.536747 6.255096 9.944521 4.298708 5.638434 19 C 6.554620 2.338548 2.347869 4.869163 4.354366 20 C 7.394289 4.115347 2.358422 4.140083 4.557800 21 C 5.883947 3.515760 5.730091 4.167411 1.340777 22 C 1.712540 6.013654 10.143839 5.040284 5.810309 23 C 7.505850 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623675 11.078772 5.079776 6.603540 25 C 7.016629 5.125285 6.190752 3.986493 2.087547 26 C 4.702805 8.726236 12.394238 6.453832 7.752864 27 C 4.966827 8.027350 10.984627 4.782678 6.664347 28 C 6.077176 9.994703 13.481691 7.369966 8.773991 29 C 6.285539 9.388263 12.191875 5.953969 7.824879 30 C 6.759531 10.294747 13.392334 7.157872 8.808425 31 C 8.184085 11.681098 14.638914 8.382083 10.048454 32 H 2.797448 2.361094 6.092760 3.311147 4.052534 33 H 3.241747 3.883385 7.410437 2.565852 2.075255 34 H 3.293183 2.292694 6.379931 3.357240 2.058589 35 H 4.400677 4.958853 6.931897 2.533331 5.181087 36 H 4.822413 3.918336 5.456518 3.125503 5.120333 37 H 3.893440 4.632063 7.088370 3.854927 5.911120 38 H 5.145243 4.566424 6.340697 0.976644 2.465660 39 H 6.426919 4.495215 4.501535 2.331752 3.833091 40 H 6.972795 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369356 42 H 5.780655 3.092724 5.749154 4.832919 2.128638 43 H 2.449417 6.824756 11.106475 6.073593 6.613248 44 H 7.958351 6.125998 6.627465 4.578679 3.128731 45 H 4.435367 8.713590 12.651217 6.959366 8.009041 46 H 4.893289 7.393035 10.047436 3.846389 5.986188 47 H 6.780830 10.862108 14.484284 8.413344 9.692277 48 H 7.109435 9.856184 12.292656 6.110768 8.122925 6 7 8 9 10 6 N 0.000000 7 N 5.116965 0.000000 8 N 6.985031 2.255330 0.000000 9 N 7.602955 10.708570 12.824532 0.000000 10 C 3.191118 2.945122 4.383067 10.307864 0.000000 11 C 2.483664 4.439018 5.825762 10.025289 1.556553 12 C 3.571653 2.419601 3.596771 10.384710 1.549791 13 C 4.631376 3.311417 4.125777 11.733294 1.531780 14 C 3.005313 5.365014 6.865207 10.069486 2.546771 15 C 1.297557 4.891397 6.464119 8.861605 2.529176 16 C 5.501057 4.152136 4.297595 12.858752 2.570172 17 C 5.440751 3.592338 4.418369 12.084937 2.544919 18 C 1.375819 5.982473 7.793478 6.859209 4.382315 19 C 6.832176 5.042020 4.744573 14.146499 3.860738 20 C 6.783101 4.579559 4.853637 13.434259 3.840023 21 C 6.065232 2.199277 1.324105 12.360276 3.507253 22 C 2.314948 6.420909 7.942947 7.768041 4.753042 23 C 7.360781 5.196080 4.986792 14.384178 4.326846 24 C 2.448970 6.709112 8.678043 5.391745 5.484658 25 C 6.430826 1.323535 1.353612 11.832513 4.039361 26 C 3.734745 7.909711 9.799001 4.832230 6.781625 27 C 2.827977 6.495325 8.631439 4.832498 5.530221 28 C 4.870161 8.771602 10.742730 3.509812 7.876576 29 C 4.212085 7.515382 9.685198 3.509885 6.823786 30 C 5.063464 8.597863 10.693251 2.592093 7.897519 31 C 6.457866 9.732462 11.845217 1.163531 9.213741 32 H 3.327938 4.925424 5.933476 10.929983 2.141521 33 H 2.999016 2.717506 4.209074 9.417873 2.165549 34 H 4.022423 3.298834 3.917536 11.047814 2.202771 35 H 2.764331 5.292279 7.051376 9.268695 2.819046 36 H 4.039502 5.460161 6.747514 11.021524 2.763134 37 H 3.252208 6.374543 7.830127 10.137910 3.497058 38 H 3.752263 1.945367 4.033807 9.614897 1.929741 39 H 5.198976 3.496370 4.752035 11.357766 2.709138 40 H 7.576606 5.867036 5.273906 15.005165 4.724270 41 H 7.518788 5.168991 5.457157 13.820715 4.711580 42 H 6.402803 3.227060 2.154165 12.972618 3.908192 43 H 3.358825 7.255788 8.682410 7.738195 5.766146 44 H 7.142324 2.102566 2.149661 12.019668 4.873398 45 H 4.093838 8.330778 10.071671 5.636197 7.082033 46 H 2.452247 5.727550 7.916733 5.653465 4.738192 47 H 5.836949 9.732974 11.645749 3.491018 8.861991 48 H 4.845888 7.643944 9.863075 3.491092 7.148424 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060946 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827978 4.486768 17 C 3.560773 3.635430 1.395886 3.611165 4.890499 18 C 3.665164 4.403767 5.861122 4.277690 2.217222 19 C 4.445706 4.370804 2.449854 4.851793 5.829122 20 C 4.740599 4.792198 2.440261 4.674861 6.151835 21 C 4.803708 2.523871 3.402006 5.991538 5.400924 22 C 3.912917 4.503590 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183460 6.522001 24 C 4.924504 5.527302 6.982489 5.318031 3.578016 25 C 5.570223 3.465677 4.006425 6.469718 6.135866 26 C 6.153942 6.679939 8.288188 6.583039 4.722112 27 C 5.200573 5.762571 6.971105 5.365779 4.115720 28 C 7.344182 7.806663 9.382508 7.655690 5.970252 29 C 6.562179 7.034696 8.236527 6.632473 5.501239 30 C 7.522263 7.964026 9.362687 7.679846 6.298477 31 C 8.895429 9.286727 10.656452 8.982931 7.708679 32 H 1.094787 2.806607 2.638565 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187905 2.617942 34 H 2.745377 1.088794 2.861093 4.219336 3.076705 35 H 2.163939 4.187557 3.522364 1.090994 2.739770 36 H 2.169375 4.235452 2.686805 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703142 3.785981 3.728877 39 H 3.745763 3.881457 2.131143 3.614355 4.907272 40 H 5.161829 5.049957 3.426965 5.636678 6.479466 41 H 5.623755 5.704731 3.426533 5.379607 7.006921 42 H 4.969323 2.862406 3.711434 6.238340 5.568106 43 H 4.949668 5.363952 7.153194 5.830697 3.498211 44 H 6.419492 4.448424 4.798487 7.183213 6.978389 45 H 6.339639 6.866916 8.569958 6.883323 4.849158 46 H 4.546826 5.147729 6.111156 4.615971 3.708904 47 H 8.285534 8.718627 10.374658 8.627659 6.868260 48 H 7.027462 7.462257 8.476168 6.967900 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620362 6.751629 0.000000 19 C 1.385823 2.786129 7.983464 0.000000 20 C 2.762012 1.392004 8.096624 2.428506 0.000000 21 C 3.439582 4.090592 6.840087 4.147094 4.710095 22 C 6.648415 7.243113 1.373371 8.011241 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880776 7.709656 1.467740 9.232257 9.085487 25 C 4.602657 4.080864 7.279424 5.197966 4.728865 26 C 9.106528 9.076496 2.508204 10.473300 10.449353 27 C 8.053263 7.460670 2.478545 9.350370 8.835405 28 C 10.292848 10.057038 3.777478 11.649383 11.439945 29 C 9.369538 8.619356 3.758526 10.646385 9.979762 30 C 10.413982 9.856069 4.267156 11.731382 11.230699 31 C 11.753563 11.064911 5.695692 13.054032 12.426616 32 H 2.755102 3.856804 4.315359 3.989100 4.830072 33 H 4.123331 4.468720 3.612491 5.446813 5.718654 34 H 2.909211 4.161339 4.713262 4.189208 5.156162 35 H 4.551100 3.809527 4.075133 5.572802 4.968541 36 H 3.362506 2.986331 5.339822 4.149289 3.837070 37 H 4.553007 4.616684 4.323600 5.522061 5.572667 38 H 3.982395 2.866325 4.858346 5.029646 4.178774 39 H 3.355127 1.084346 6.524280 3.870423 2.149203 40 H 2.154292 3.869938 8.651454 1.083857 3.414789 41 H 3.846526 2.167050 8.857334 3.404479 1.084606 42 H 3.347717 4.591194 7.109590 3.980432 5.090113 43 H 7.567207 8.278966 2.219677 8.921788 9.548362 44 H 5.483427 4.605836 7.994868 5.958156 5.140192 45 H 9.245729 9.484184 2.740927 10.617959 10.833676 46 H 7.274380 6.487863 2.665989 8.525296 7.850747 47 H 11.234234 11.094225 4.655314 12.600593 12.476505 48 H 9.696809 8.688759 4.628169 10.915087 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711890 8.834995 0.000000 24 C 7.859883 2.536359 9.745295 0.000000 25 C 2.089800 7.649706 5.229696 8.000065 0.000000 26 C 8.956151 3.029972 11.059050 1.403609 9.169464 27 C 7.982669 3.768177 9.669791 1.403615 7.768131 28 C 10.003104 4.411596 12.148170 2.425137 10.004578 29 C 9.138478 4.951268 10.892313 2.425992 8.732536 30 C 10.088140 5.212568 12.075767 2.799652 9.808527 31 C 11.323444 6.617428 13.335113 4.228213 10.894335 32 H 4.797790 4.233791 4.856985 5.688929 5.924570 33 H 3.247337 3.775206 6.101400 4.630858 3.889929 34 H 2.645799 4.497215 5.139896 5.981270 4.132591 35 H 6.304747 4.871472 5.719502 4.864057 6.452097 36 H 5.961844 5.803190 4.323040 6.375253 6.415446 37 H 6.876156 4.697791 5.948930 5.370477 7.496865 38 H 3.671176 5.579701 5.076069 5.536362 3.129332 39 H 4.554648 7.206489 3.375042 7.309914 4.103671 40 H 4.637373 8.530619 2.164082 9.965333 5.932466 41 H 5.520206 9.390014 2.146713 9.746085 5.204378 42 H 1.080769 6.922277 4.803374 8.247401 3.149698 43 H 7.584220 1.081200 9.807874 2.945857 8.443375 44 H 3.135141 8.478652 5.778260 8.578720 1.081214 45 H 9.135270 2.738692 11.322552 2.164547 9.573077 46 H 7.324533 4.028945 8.748521 2.148134 7.000768 47 H 10.886036 5.076700 13.148450 3.409854 10.946973 48 H 9.440701 5.892825 11.027253 3.411061 8.805884 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810346 6.134354 8.076458 7.512716 8.386275 33 H 5.731528 4.910471 6.825345 6.149694 7.007692 34 H 7.024376 6.427523 8.244141 7.740368 8.562613 35 H 6.187669 4.660778 7.125539 5.841406 6.979686 36 H 7.661087 6.340311 8.715450 7.574335 8.680303 37 H 6.510413 5.573923 7.606956 6.818191 7.743877 38 H 6.874751 5.163492 7.721817 6.239464 7.448166 39 H 8.704013 6.881462 9.575358 7.946203 9.241392 40 H 11.149879 10.190480 12.375359 11.514538 12.545498 41 H 11.133041 9.363883 12.047864 10.426337 11.729282 42 H 9.279009 8.530593 10.407902 9.744354 10.622023 43 H 2.927630 4.311121 4.259505 5.312222 5.292653 44 H 9.750793 8.196427 10.477618 9.042333 10.155595 45 H 1.085285 3.406915 2.133563 3.878242 3.390370 46 H 3.396467 1.084717 3.876816 2.149190 3.398996 47 H 2.149340 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322536 3.301128 0.000000 34 H 9.925543 2.578091 1.778482 0.000000 35 H 8.218954 3.061666 4.289295 4.727586 0.000000 36 H 9.955217 2.501238 4.743041 4.520138 1.775669 37 H 9.049756 2.483911 4.905943 4.855761 1.774303 38 H 8.613325 4.033232 2.566555 3.473929 3.486810 39 H 10.381140 4.310100 4.507688 4.621381 3.490813 40 H 13.895140 4.521074 6.126002 4.662601 6.452917 41 H 12.859401 5.808299 6.570003 6.159630 5.525938 42 H 11.905155 4.726802 3.641128 2.544268 6.711848 43 H 6.626685 5.172363 4.590711 5.262711 5.934188 44 H 11.147071 6.857673 4.779879 5.184206 7.047449 45 H 4.583095 6.842690 5.943369 7.047389 6.647473 46 H 4.597680 5.562938 4.412159 5.915207 3.817494 47 H 2.673675 8.957271 7.720340 9.090133 8.141642 48 H 2.673386 8.041531 6.636264 8.266484 6.066393 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983290 4.821818 0.000000 39 H 3.133471 4.671950 2.394816 0.000000 40 H 4.961533 6.181014 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731748 2.501129 4.303173 42 H 6.195801 7.016033 4.496750 5.225018 4.233962 43 H 6.849209 5.674940 6.556682 8.261199 9.375895 44 H 7.091617 8.242641 3.648088 4.460368 6.723916 45 H 7.970082 6.712314 7.409554 9.223199 11.207066 46 H 5.513642 4.974568 4.242434 5.853891 9.416084 47 H 9.700356 8.515566 8.757395 10.637767 13.290266 48 H 7.821844 7.237801 6.324293 7.910283 11.839773 41 42 43 44 45 41 H 0.000000 42 H 5.989937 0.000000 43 H 10.432907 7.586888 0.000000 44 H 5.409550 4.166842 9.274843 0.000000 45 H 11.589676 9.337625 2.281350 10.236769 0.000000 46 H 8.334578 7.935093 4.777517 7.400548 4.298856 47 H 13.105032 11.246245 4.716268 11.429172 2.459482 48 H 10.351819 10.135679 6.332056 8.995345 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938498509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395901906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3036 1928. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001223 -0.000001744 -0.000001344 2 9 0.000000822 -0.000001209 0.000001041 3 9 -0.000000751 0.000000874 0.000002649 4 8 -0.000000539 0.000000750 0.000000622 5 7 0.000000208 -0.000000502 0.000002457 6 7 -0.000000133 -0.000000237 -0.000001313 7 7 -0.000000098 0.000000193 0.000002633 8 7 0.000000303 -0.000000584 0.000004136 9 7 -0.000000892 0.000001180 -0.000003340 10 6 -0.000000138 0.000000008 0.000000581 11 6 0.000000186 -0.000000233 -0.000000606 12 6 0.000000583 -0.000000794 0.000001171 13 6 -0.000000267 0.000000282 0.000001022 14 6 -0.000000386 0.000000578 -0.000001243 15 6 0.000000721 -0.000000510 -0.000001308 16 6 0.000000400 -0.000000307 0.000001256 17 6 -0.000000729 0.000001103 0.000001619 18 6 0.000000341 -0.000000720 -0.000002005 19 6 0.000000046 -0.000000201 0.000001906 20 6 -0.000000903 0.000001361 0.000001964 21 6 0.000000601 -0.000000882 0.000003082 22 6 0.000001120 -0.000001587 -0.000001728 23 6 -0.000000513 0.000000690 0.000002154 24 6 0.000000368 -0.000000285 -0.000002142 25 6 -0.000000259 0.000000272 0.000003670 26 6 0.000000758 -0.000000722 -0.000002772 27 6 -0.000000382 0.000000606 -0.000002036 28 6 0.000000244 -0.000000327 -0.000003239 29 6 -0.000000474 0.000000951 -0.000002139 30 6 -0.000000266 0.000000483 -0.000002785 31 6 -0.000000677 0.000000869 -0.000003073 32 1 0.000000550 -0.000000729 -0.000000571 33 1 0.000000554 -0.000000798 0.000000886 34 1 0.000000931 -0.000001326 0.000001084 35 1 -0.000000749 0.000001057 -0.000001295 36 1 -0.000000562 0.000000832 -0.000000888 37 1 -0.000000223 0.000000353 -0.000002093 38 1 -0.000000610 0.000000820 0.000001273 39 1 -0.000001203 0.000001606 0.000001354 40 1 0.000000437 -0.000000688 0.000002005 41 1 -0.000001469 0.000002003 0.000002259 42 1 0.000001055 -0.000001485 0.000003023 43 1 0.000001572 -0.000002105 -0.000002151 44 1 -0.000000581 0.000000735 0.000004210 45 1 0.000001049 -0.000001422 -0.000003022 46 1 -0.000000664 0.000000913 -0.000001439 47 1 0.000000550 -0.000000737 -0.000003556 48 1 -0.000001154 0.000001613 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004210 RMS 0.000001456 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 0.000000047 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 DE= -1.41D-11 DEPred=-1.72D-12 R= 8.19D+00 Trust test= 8.19D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00137 0.00218 0.00346 0.00370 0.00648 Eigenvalues --- 0.00705 0.01016 0.01249 0.01460 0.01538 Eigenvalues --- 0.01817 0.01897 0.01929 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02178 Eigenvalues --- 0.02184 0.02197 0.02208 0.02221 0.02224 Eigenvalues --- 0.02244 0.02252 0.02262 0.02267 0.02436 Eigenvalues --- 0.02479 0.02511 0.02782 0.03337 0.04063 Eigenvalues --- 0.04894 0.05143 0.05388 0.05625 0.05650 Eigenvalues --- 0.05680 0.05923 0.06206 0.06705 0.06875 Eigenvalues --- 0.07862 0.08526 0.08592 0.09192 0.12593 Eigenvalues --- 0.14248 0.14908 0.15593 0.15960 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16014 Eigenvalues --- 0.16064 0.16115 0.16261 0.16348 0.17201 Eigenvalues --- 0.17684 0.20021 0.20620 0.21698 0.22034 Eigenvalues --- 0.22509 0.22748 0.23182 0.23952 0.24199 Eigenvalues --- 0.24410 0.24713 0.24956 0.25003 0.25139 Eigenvalues --- 0.25310 0.25805 0.25894 0.26497 0.27389 Eigenvalues --- 0.28047 0.28720 0.30693 0.31831 0.32160 Eigenvalues --- 0.32876 0.33656 0.34232 0.34452 0.34457 Eigenvalues --- 0.34584 0.34642 0.34889 0.35256 0.35342 Eigenvalues --- 0.35367 0.35424 0.35472 0.35554 0.35564 Eigenvalues --- 0.35687 0.35916 0.35980 0.36109 0.36245 Eigenvalues --- 0.37055 0.41051 0.41785 0.42378 0.42567 Eigenvalues --- 0.43180 0.44644 0.44976 0.45530 0.46088 Eigenvalues --- 0.46563 0.46804 0.47366 0.47613 0.47749 Eigenvalues --- 0.49121 0.49167 0.49766 0.49884 0.52256 Eigenvalues --- 0.52993 0.53818 0.55287 0.56539 0.61206 Eigenvalues --- 0.63334 0.67022 1.26553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.71662054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36662756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 0.00000 0.00000 0.00001 0.00001 3.12621 D5 -2.85307 0.00000 0.00000 -0.00001 -0.00001 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00001 -0.00001 -0.76851 D7 1.34133 -0.00000 0.00000 -0.00001 -0.00001 1.34132 D8 3.00614 -0.00000 0.00000 -0.00001 -0.00001 3.00613 D9 0.01314 -0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 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0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.246439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633084 2.627141 2 9 0 -3.562623 -1.017901 1.751491 3 9 0 -6.953641 -0.906191 -1.480735 4 8 0 -0.769901 0.275589 -1.203608 5 7 0 -2.138771 1.986178 0.764025 6 7 0 1.556322 -1.068439 0.257633 7 7 0 -1.855281 2.696700 -0.349322 8 7 0 -3.726433 3.486104 0.631569 9 7 0 8.613591 0.928026 -1.745860 10 6 0 -1.497815 -0.216149 -0.101780 11 6 0 -0.873087 -1.582549 0.305069 12 6 0 -1.381789 0.793730 1.068064 13 6 0 -2.971741 -0.418633 -0.466324 14 6 0 -0.802267 -2.536221 -0.888880 15 6 0 0.489302 -1.405986 0.914280 16 6 0 -3.934334 -0.803313 0.467777 17 6 0 -3.417780 -0.208279 -1.772194 18 6 0 2.655896 -0.964222 1.077971 19 6 0 -5.274493 -0.973809 0.158893 20 6 0 -4.752344 -0.368197 -2.134192 21 6 0 -3.260914 2.458852 1.325325 22 6 0 2.411826 -1.233696 2.402344 23 6 0 -5.660363 -0.748570 -1.155970 24 6 0 3.943030 -0.572128 0.491620 25 6 0 -2.836185 3.584628 -0.383328 26 6 0 5.139555 -0.645080 1.221774 27 6 0 3.982866 -0.109214 -0.832865 28 6 0 6.342453 -0.258797 0.652506 29 6 0 5.180384 0.278228 -1.413975 30 6 0 6.367828 0.206400 -0.671268 31 6 0 7.605552 0.603947 -1.263537 32 1 0 -1.531096 -2.008898 1.069143 33 1 0 -0.331272 1.063742 1.198473 34 1 0 -1.765307 0.383503 2.000854 35 1 0 -0.133744 -2.135206 -1.652118 36 1 0 -1.793996 -2.674793 -1.327449 37 1 0 -0.424494 -3.511263 -0.570416 38 1 0 -0.985370 1.225253 -1.278070 39 1 0 -2.686353 0.082992 -2.517836 40 1 0 -5.988726 -1.269252 0.918715 41 1 0 -5.088801 -0.202952 -3.151965 42 1 0 -3.686994 2.035956 2.224033 43 1 0 3.095115 -1.209340 3.239909 44 1 0 -2.900697 4.328068 -1.165735 45 1 0 5.137206 -1.017566 2.241133 46 1 0 3.057398 -0.055886 -1.396137 47 1 0 7.264101 -0.319562 1.222238 48 1 0 5.204030 0.638099 -2.437642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545726 4.266733 6.301749 0.000000 5 N 4.998327 3.467986 6.048778 2.944741 0.000000 6 N 2.562173 5.332706 8.687216 3.058259 4.820874 7 N 5.869856 4.596378 6.344619 2.787406 1.350834 8 N 7.094517 4.644041 5.845422 4.734592 2.188148 9 N 9.345257 12.817109 15.677161 9.421765 11.092002 10 C 3.815802 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105570 6.373358 2.395710 3.814237 12 C 3.593732 2.916353 6.358588 2.409018 1.444781 13 C 4.998337 2.372123 4.137907 2.423556 2.826785 14 C 3.952747 4.110525 6.391142 2.829553 4.997041 15 C 1.749198 4.155674 7.834750 2.983075 4.293730 16 C 5.234938 1.353564 3.594927 3.737805 3.330625 17 C 6.233193 3.618400 3.615846 2.751123 3.589417 18 C 2.536747 6.255116 9.944524 4.298700 5.638461 19 C 6.554626 2.338549 2.347869 4.869163 4.354361 20 C 7.394286 4.115346 2.358422 4.140084 4.557796 21 C 5.883917 3.515743 5.730072 4.167407 1.340777 22 C 1.712540 6.013669 10.143843 5.040260 5.810302 23 C 7.505853 3.595327 1.342716 4.996777 4.854568 24 C 3.975754 7.623701 11.078774 5.079778 6.603593 25 C 7.016593 5.125274 6.190735 3.986493 2.087547 26 C 4.702805 8.726253 12.394238 6.453819 7.752876 27 C 4.966830 8.027391 10.984631 4.782711 6.664471 28 C 6.077177 9.994725 13.481690 7.369960 8.774024 29 C 6.285543 9.388306 12.191878 5.954004 7.825012 30 C 6.759534 10.294781 13.392335 7.157887 8.808513 31 C 8.184088 11.681135 14.638914 8.382102 10.048552 32 H 2.797452 2.361096 6.092769 3.311146 4.052530 33 H 3.241706 3.883386 7.410436 2.565848 2.075255 34 H 3.293156 2.292697 6.379936 3.357239 2.058589 35 H 4.400692 4.958843 6.931872 2.533335 5.181089 36 H 4.822425 3.918316 5.456499 3.125517 5.120330 37 H 3.893469 4.632058 7.088360 3.854930 5.911120 38 H 5.145210 4.566422 6.340694 0.976644 2.465663 39 H 6.426905 4.495215 4.501535 2.331753 3.833090 40 H 6.972806 2.577338 2.611558 5.841825 5.044195 41 H 8.346993 5.199734 2.600997 4.762141 5.369352 42 H 5.780629 3.092702 5.749132 4.832913 2.128637 43 H 2.449415 6.824772 11.106480 6.073567 6.613237 44 H 7.958313 6.125988 6.627447 4.578680 3.128731 45 H 4.435367 8.713597 12.651218 6.959340 8.009005 46 H 4.893293 7.393085 10.047442 3.846448 5.986359 47 H 6.780830 10.862124 14.484281 8.413330 9.692286 48 H 7.109440 9.856235 12.292659 6.110819 8.123098 6 7 8 9 10 6 N 0.000000 7 N 5.117001 0.000000 8 N 6.985068 2.255330 0.000000 9 N 7.602954 10.708679 12.824668 0.000000 10 C 3.191132 2.945123 4.383060 10.307894 0.000000 11 C 2.483664 4.439020 5.825755 10.025286 1.556554 12 C 3.571690 2.419601 3.596770 10.384788 1.549791 13 C 4.631383 3.311415 4.125760 11.733312 1.531780 14 C 3.005298 5.365018 6.865195 10.069450 2.546771 15 C 1.297557 4.891400 6.464123 8.861604 2.529175 16 C 5.501068 4.152132 4.297574 12.858777 2.570171 17 C 5.440750 3.592335 4.418349 12.084940 2.544919 18 C 1.375819 5.982494 7.793509 6.859210 4.382321 19 C 6.832183 5.042017 4.744548 14.146517 3.860738 20 C 6.783098 4.579555 4.853613 13.434255 3.840023 21 C 6.065270 2.199277 1.324104 12.360399 3.507246 22 C 2.314948 6.420895 7.942945 7.768045 4.753034 23 C 7.360783 5.196076 4.986766 14.384182 4.326845 24 C 2.448970 6.709160 8.678104 5.391745 5.484673 25 C 6.430861 1.323535 1.353612 11.832641 4.039358 26 C 3.734750 7.909713 9.799018 4.832230 6.781626 27 C 2.827971 6.495455 8.631580 4.832498 5.530261 28 C 4.870164 8.771628 10.742773 3.509812 7.876583 29 C 4.212080 7.515522 9.685355 3.509885 6.823827 30 C 5.063463 8.597951 10.693359 2.592093 7.897544 31 C 6.457865 9.732562 11.845342 1.163531 9.213769 32 H 3.327936 4.925423 5.933466 10.929979 2.141522 33 H 2.999064 2.717503 4.209077 9.417967 2.165549 34 H 4.022458 3.298834 3.917536 11.047891 2.202772 35 H 2.764320 5.292285 7.051366 9.268660 2.819045 36 H 4.039491 5.460167 6.747496 11.021491 2.763136 37 H 3.252182 6.374546 7.830116 10.137847 3.497058 38 H 3.752280 1.945372 4.033806 9.614948 1.929741 39 H 5.198972 3.496370 4.752019 11.357762 2.709139 40 H 7.576615 5.867032 5.273882 15.005188 4.724269 41 H 7.518782 5.168988 5.457133 13.820702 4.711580 42 H 6.402840 3.227060 2.154165 12.972739 3.908182 43 H 3.358826 7.255767 8.682405 7.738204 5.766136 44 H 7.142358 2.102566 2.149661 12.019803 4.873396 45 H 4.093848 8.330733 10.071635 5.636195 7.082021 46 H 2.452234 5.727736 7.916921 5.653465 4.738250 47 H 5.836953 9.732973 11.645764 3.491017 8.861991 48 H 4.845880 7.644134 9.863283 3.491093 7.148476 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905643 3.060939 0.000000 15 C 1.502804 2.891952 3.854835 2.489371 0.000000 16 C 3.163054 3.070240 1.395389 3.827966 4.486773 17 C 3.560773 3.635429 1.395885 3.611158 4.890495 18 C 3.665164 4.403793 5.861127 4.277684 2.217223 19 C 4.445706 4.370804 2.449854 4.851779 5.829127 20 C 4.740598 4.792197 2.440261 4.674851 6.151832 21 C 4.803703 2.523870 3.401991 5.991527 5.400930 22 C 3.912917 4.503586 6.154379 4.781121 2.437235 23 C 5.074265 5.062727 2.795203 5.183447 6.522002 24 C 4.924504 5.527347 6.982498 5.318015 3.578016 25 C 5.570221 3.465677 4.006415 6.469713 6.135868 26 C 6.153947 6.679950 8.288188 6.583048 4.722116 27 C 5.200566 5.762670 6.971130 5.365725 4.115716 28 C 7.344185 7.806691 9.382512 7.655688 5.970254 29 C 6.562173 7.034798 8.236552 6.632418 5.501236 30 C 7.522261 7.964094 9.362703 7.679817 6.298477 31 C 8.895426 9.286802 10.656469 8.982898 7.708679 32 H 1.094787 2.806603 2.638572 2.154788 2.114118 33 H 2.845099 1.092474 3.455584 4.187912 2.617950 34 H 2.745379 1.088793 2.861097 4.219336 3.076715 35 H 2.163940 4.187561 3.522350 1.090994 2.739771 36 H 2.169375 4.235452 2.686797 1.093193 3.442191 37 H 2.165098 4.704679 4.007950 1.093088 2.733412 38 H 3.225320 2.418203 2.703139 3.785985 3.728871 39 H 3.745764 3.881457 2.131143 3.614353 4.907266 40 H 5.161829 5.049957 3.426965 5.636663 6.479473 41 H 5.623754 5.704730 3.426533 5.379597 7.006916 42 H 4.969314 2.862405 3.711417 6.238323 5.568112 43 H 4.949667 5.363943 7.153190 5.830704 3.498211 44 H 6.419490 4.448424 4.798478 7.183210 6.978390 45 H 6.339651 6.866891 8.569951 6.883360 4.849167 46 H 4.546814 5.147865 6.111191 4.615885 3.708897 47 H 8.285540 8.718636 10.374657 8.627670 6.868264 48 H 7.027452 7.462386 8.476202 6.967824 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620374 6.751624 0.000000 19 C 1.385823 2.786130 7.983474 0.000000 20 C 2.762012 1.392004 8.096620 2.428506 0.000000 21 C 3.439564 4.090577 6.840121 4.147074 4.710077 22 C 6.648423 7.243104 1.373371 8.011249 8.523765 23 C 2.370385 2.387640 8.613777 1.388702 1.387840 24 C 7.880792 7.709654 1.467740 9.232269 9.085483 25 C 4.602645 4.080851 7.279449 5.197952 4.728849 26 C 9.106536 9.076487 2.508205 10.473308 10.449346 27 C 8.053291 7.460678 2.478545 9.350391 8.835407 28 C 10.292860 10.057031 3.777479 11.649392 11.439937 29 C 9.369568 8.619364 3.758526 10.646406 9.979763 30 C 10.414003 9.856070 4.267157 11.731398 11.230695 31 C 11.753586 11.064913 5.695693 13.054049 12.426612 32 H 2.755109 3.856812 4.315359 3.989108 4.830081 33 H 4.123331 4.468717 3.612524 5.446813 5.718652 34 H 2.909215 4.161342 4.713291 4.189213 5.156166 35 H 4.551085 3.809509 4.075130 5.572782 4.968518 36 H 3.362487 2.986329 5.339817 4.149267 3.837061 37 H 4.553001 4.616680 4.323587 5.522052 5.572660 38 H 3.982393 2.866321 4.858348 5.029644 4.178770 39 H 3.355127 1.084346 6.524270 3.870423 2.149203 40 H 2.154292 3.869938 8.651468 1.083857 3.414789 41 H 3.846526 2.167050 8.857326 3.404479 1.084606 42 H 3.347695 4.591177 7.109626 3.980407 5.090093 43 H 7.567214 8.278956 2.219678 8.921798 9.548356 44 H 5.483415 4.605824 7.994890 5.958141 5.140176 45 H 9.245730 9.484173 2.740929 10.617962 10.833667 46 H 7.274417 6.487879 2.665988 8.525322 7.850753 47 H 11.234241 11.094214 4.655315 12.600598 12.476495 48 H 9.696846 8.688773 4.628170 10.915113 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711871 8.834997 0.000000 24 C 7.859944 2.536361 9.745298 0.000000 25 C 2.089800 7.649696 5.229681 8.000119 0.000000 26 C 8.956170 3.029970 11.059050 1.403609 9.169471 27 C 7.982800 3.768183 9.669800 1.403615 7.768269 28 C 10.003147 4.411597 12.148170 2.425137 10.004612 29 C 9.138621 4.951274 10.892322 2.425993 8.732691 30 C 10.088240 5.212573 12.075772 2.799653 9.808628 31 C 11.323558 6.617432 13.335118 4.228214 10.894453 32 H 4.797779 4.233793 4.856994 5.688928 5.924564 33 H 3.247341 3.775198 6.101400 4.630915 3.889929 34 H 2.645799 4.497218 5.139901 5.981316 4.132591 35 H 6.304738 4.871479 5.719478 4.864043 6.452094 36 H 5.961826 5.803194 4.323023 6.375240 6.415440 37 H 6.876146 4.697800 5.948922 5.370447 7.496861 38 H 3.671176 5.579679 5.076066 5.536380 3.129334 39 H 4.554637 7.206474 3.375042 7.309906 4.103661 40 H 4.637353 8.530633 2.164082 9.965349 5.932452 41 H 5.520190 9.390005 2.146713 9.746075 5.204362 42 H 1.080769 6.922285 4.803352 8.247462 3.149698 43 H 7.584218 1.081200 9.807877 2.945861 8.443358 44 H 3.135141 8.478639 5.778244 8.578773 1.081214 45 H 9.135240 2.738685 11.322551 2.164548 9.573033 46 H 7.324707 4.028953 8.748534 2.148133 7.000960 47 H 10.886053 5.076698 13.148448 3.409854 10.946978 48 H 9.440886 5.892833 11.027264 3.411061 8.806094 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810351 6.134347 8.076460 7.512708 8.386273 33 H 5.731541 4.910596 6.825379 6.149819 7.007775 34 H 7.024391 6.427615 8.244172 7.740463 8.562680 35 H 6.187682 4.660719 7.125541 5.841347 6.979658 36 H 7.661097 6.340264 8.715450 7.574286 8.680277 37 H 6.510421 5.573835 7.606947 6.818101 7.743825 38 H 6.874741 5.163563 7.721821 6.239539 7.448207 39 H 8.703999 6.881464 9.575344 7.946205 9.241386 40 H 11.149891 10.190504 12.375373 11.514563 12.545518 41 H 11.133029 9.363875 12.047850 10.426328 11.729270 42 H 9.279033 8.530718 10.407949 9.744491 10.622123 43 H 2.927626 4.311133 4.259505 5.312235 5.292662 44 H 9.750797 8.196567 10.477650 9.042494 10.155698 45 H 1.085285 3.406915 2.133561 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149190 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322625 3.301124 0.000000 34 H 9.925616 2.578085 1.778482 0.000000 35 H 8.218921 3.061667 4.289307 4.727589 0.000000 36 H 9.955186 2.501237 4.743046 4.520133 1.775669 37 H 9.049697 2.483913 4.905949 4.855761 1.774302 38 H 8.613372 4.033232 2.566553 3.473930 3.486813 39 H 10.381135 4.310108 4.507685 4.621384 3.490799 40 H 13.895161 4.521081 6.126003 4.662605 6.452896 41 H 12.859387 5.808309 6.570000 6.159633 5.525915 42 H 11.905268 4.726787 3.641132 2.544266 6.711835 43 H 6.626694 5.172364 4.590697 5.262710 5.934197 44 H 11.147193 6.857669 4.779879 5.184206 7.047447 45 H 4.583094 6.842701 5.943336 7.047370 6.647514 46 H 4.597680 5.562926 4.412330 5.915328 3.817393 47 H 2.673674 8.957276 7.720349 9.090146 8.141658 48 H 2.673387 8.041520 6.636420 8.266603 6.066309 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983300 4.821820 0.000000 39 H 3.133479 4.671950 2.394812 0.000000 40 H 4.961508 6.181004 6.006829 4.954202 0.000000 41 H 4.504952 6.274160 4.731744 2.501128 4.303173 42 H 6.195775 7.016017 4.496748 5.225005 4.233937 43 H 6.849214 5.674952 6.556656 8.261182 9.375911 44 H 7.091614 8.242639 3.648089 4.460358 6.723901 45 H 7.970116 6.712365 7.409519 9.223182 11.207074 46 H 5.513567 4.974437 4.242550 5.853902 9.416112 47 H 9.700368 8.515577 8.757383 10.637750 13.290277 48 H 7.821774 7.237680 6.324399 7.910292 11.839802 41 42 43 44 45 41 H 0.000000 42 H 5.989919 0.000000 43 H 10.432898 7.586894 0.000000 44 H 5.409533 4.166842 9.274823 0.000000 45 H 11.589665 9.337602 2.281330 10.236720 0.000000 46 H 8.334574 7.935255 4.777532 7.400745 4.298856 47 H 13.105016 11.246268 4.716264 11.429173 2.459479 48 H 10.351811 10.135854 6.332072 8.995566 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0628061 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931517154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388919978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000003 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3343 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2726 1977. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001107 -0.000001731 -0.000001624 2 9 0.000000750 -0.000001193 0.000000878 3 9 -0.000000822 0.000000858 0.000002656 4 8 -0.000000487 0.000000772 0.000000265 5 7 0.000000246 -0.000000720 0.000002475 6 7 0.000000349 -0.000000080 -0.000001316 7 7 -0.000000072 0.000000180 0.000002507 8 7 0.000000460 -0.000000338 0.000003819 9 7 -0.000000800 0.000001248 -0.000003397 10 6 -0.000000006 -0.000000189 0.000000862 11 6 0.000000109 -0.000000005 -0.000000606 12 6 0.000000604 -0.000000634 0.000001159 13 6 -0.000000220 0.000000316 0.000000901 14 6 -0.000000380 0.000000427 -0.000001272 15 6 0.000000461 -0.000000705 -0.000000826 16 6 0.000000182 -0.000000466 0.000001666 17 6 -0.000000833 0.000001105 0.000001492 18 6 0.000000277 -0.000000710 -0.000001992 19 6 0.000000102 -0.000000160 0.000001863 20 6 -0.000001133 0.000001287 0.000002035 21 6 0.000000834 -0.000001010 0.000003155 22 6 0.000001289 -0.000001597 -0.000001802 23 6 -0.000000227 0.000000785 0.000002084 24 6 0.000000336 -0.000000300 -0.000002185 25 6 -0.000000622 0.000000348 0.000003938 26 6 0.000000707 -0.000000764 -0.000002789 27 6 -0.000000463 0.000000628 -0.000001992 28 6 0.000000238 -0.000000453 -0.000003009 29 6 -0.000000602 0.000000960 -0.000002104 30 6 -0.000000272 0.000000539 -0.000002915 31 6 -0.000000657 0.000000858 -0.000003074 32 1 0.000000513 -0.000000718 -0.000000573 33 1 0.000000521 -0.000000750 0.000000910 34 1 0.000000880 -0.000001406 0.000001064 35 1 -0.000000720 0.000001100 -0.000001316 36 1 -0.000000586 0.000000838 -0.000000890 37 1 -0.000000225 0.000000382 -0.000002073 38 1 -0.000000570 0.000000849 0.000001351 39 1 -0.000001122 0.000001592 0.000001362 40 1 0.000000463 -0.000000677 0.000002000 41 1 -0.000001465 0.000001997 0.000002266 42 1 0.000000955 -0.000001454 0.000003096 43 1 0.000001587 -0.000002074 -0.000002255 44 1 -0.000000528 0.000000677 0.000004202 45 1 0.000001020 -0.000001467 -0.000003017 46 1 -0.000000612 0.000000946 -0.000001412 47 1 0.000000592 -0.000000748 -0.000003562 48 1 -0.000001160 0.000001657 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004202 RMS 0.000001459 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 0.000000061 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 18 19 63 DE= -5.32D-11 DEPred=-2.25D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00146 0.00267 0.00335 0.00375 0.00637 Eigenvalues --- 0.00706 0.01006 0.01196 0.01463 0.01537 Eigenvalues --- 0.01820 0.01897 0.01926 0.02048 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02176 Eigenvalues --- 0.02183 0.02197 0.02208 0.02220 0.02223 Eigenvalues --- 0.02245 0.02253 0.02263 0.02267 0.02434 Eigenvalues --- 0.02477 0.02511 0.02782 0.03345 0.04052 Eigenvalues --- 0.04892 0.05109 0.05373 0.05621 0.05649 Eigenvalues --- 0.05681 0.05924 0.06200 0.06700 0.06885 Eigenvalues --- 0.07872 0.08494 0.08595 0.09184 0.12513 Eigenvalues --- 0.13909 0.14858 0.15498 0.15963 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16018 Eigenvalues --- 0.16060 0.16116 0.16235 0.16342 0.17200 Eigenvalues --- 0.17655 0.20094 0.20604 0.21580 0.22012 Eigenvalues --- 0.22486 0.22737 0.23131 0.23906 0.24175 Eigenvalues --- 0.24367 0.24724 0.24951 0.25004 0.25151 Eigenvalues --- 0.25294 0.25808 0.25885 0.26464 0.27404 Eigenvalues --- 0.28064 0.28694 0.30700 0.31792 0.32076 Eigenvalues --- 0.32825 0.33642 0.34239 0.34449 0.34453 Eigenvalues --- 0.34564 0.34632 0.34900 0.35209 0.35341 Eigenvalues --- 0.35367 0.35394 0.35460 0.35554 0.35559 Eigenvalues --- 0.35698 0.35915 0.35980 0.36098 0.36241 Eigenvalues --- 0.37073 0.40920 0.41791 0.42365 0.42586 Eigenvalues --- 0.43179 0.44593 0.44940 0.45448 0.46000 Eigenvalues --- 0.46559 0.46581 0.47242 0.47460 0.47749 Eigenvalues --- 0.48792 0.49168 0.49664 0.49759 0.52248 Eigenvalues --- 0.52990 0.53782 0.55102 0.56514 0.61133 Eigenvalues --- 0.63197 0.66959 1.26410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-6.50713691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40529 0.59471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 -0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 -0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.184215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633123 2.627137 2 9 0 -3.562615 -1.017884 1.751502 3 9 0 -6.953655 -0.906178 -1.480701 4 8 0 -0.769904 0.275555 -1.203630 5 7 0 -2.138744 1.986178 0.763994 6 7 0 1.556314 -1.068446 0.257635 7 7 0 -1.855255 2.696684 -0.349365 8 7 0 -3.726382 3.486130 0.631540 9 7 0 8.613569 0.928101 -1.745831 10 6 0 -1.497814 -0.216165 -0.101791 11 6 0 -0.873093 -1.582564 0.305070 12 6 0 -1.381773 0.793727 1.068041 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802279 -2.536247 -0.888870 15 6 0 0.489297 -1.406004 0.914281 16 6 0 -3.934333 -0.803305 0.467789 17 6 0 -3.417790 -0.208298 -1.772192 18 6 0 2.655889 -0.964237 1.077972 19 6 0 -5.274496 -0.973794 0.158916 20 6 0 -4.752358 -0.368209 -2.134179 21 6 0 -3.260871 2.458878 1.325302 22 6 0 2.411825 -1.233730 2.402342 23 6 0 -5.660373 -0.748564 -1.155946 24 6 0 3.943021 -0.572128 0.491624 25 6 0 -2.836145 3.584628 -0.383370 26 6 0 5.139553 -0.645127 1.221762 27 6 0 3.982846 -0.109151 -0.832838 28 6 0 6.342448 -0.258825 0.652501 29 6 0 5.180361 0.278311 -1.413942 30 6 0 6.367812 0.206437 -0.671251 31 6 0 7.605533 0.604004 -1.263514 32 1 0 -1.531105 -2.008903 1.069148 33 1 0 -0.331253 1.063729 1.198444 34 1 0 -1.765292 0.383512 2.000837 35 1 0 -0.133751 -2.135243 -1.652110 36 1 0 -1.794008 -2.674816 -1.327440 37 1 0 -0.424513 -3.511290 -0.570396 38 1 0 -0.985364 1.225222 -1.278099 39 1 0 -2.686365 0.082959 -2.517841 40 1 0 -5.988726 -1.269223 0.918746 41 1 0 -5.088821 -0.202972 -3.151951 42 1 0 -3.686949 2.036001 2.224021 43 1 0 3.095116 -1.209379 3.239905 44 1 0 -2.900654 4.328059 -1.165784 45 1 0 5.137211 -1.017666 2.241102 46 1 0 3.057373 -0.055787 -1.396099 47 1 0 7.264102 -0.319627 1.222219 48 1 0 5.203999 0.638231 -2.437591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545744 4.266734 6.301749 0.000000 5 N 4.998350 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332694 8.687216 3.058255 4.820849 7 N 5.869881 4.596383 6.344621 2.787403 1.350834 8 N 7.094539 4.644058 5.845445 4.734596 2.188148 9 N 9.345254 12.817084 15.677160 9.421750 11.091933 10 C 3.815815 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593754 2.916355 6.358588 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952736 4.110529 6.391152 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234938 1.353564 3.594928 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255104 9.944522 4.298704 5.638443 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883938 3.515760 5.730088 4.167411 1.340777 22 C 1.712540 6.013661 10.143842 5.040275 5.810307 23 C 7.505852 3.595327 1.342716 4.996777 4.854571 24 C 3.975753 7.623685 11.078773 5.079776 6.603559 25 C 7.016617 5.125285 6.190749 3.986495 2.087547 26 C 4.702805 8.726242 12.394238 6.453826 7.752866 27 C 4.966829 8.027366 10.984628 4.782690 6.664394 28 C 6.077176 9.994711 13.481690 7.369962 8.774000 29 C 6.285541 9.388280 12.191876 5.953982 7.824929 30 C 6.759532 10.294760 13.392334 7.157877 8.808456 31 C 8.184086 11.681112 14.638913 8.382089 10.048489 32 H 2.797449 2.361093 6.092765 3.311146 4.052532 33 H 3.241732 3.883386 7.410436 2.565851 2.075255 34 H 3.293176 2.292695 6.379931 3.357240 2.058589 35 H 4.400682 4.958848 6.931888 2.533333 5.181088 36 H 4.822417 3.918326 5.456512 3.125509 5.120333 37 H 3.893450 4.632059 7.088368 3.854929 5.911120 38 H 5.145231 4.566424 6.340695 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780648 3.092724 5.749152 4.832919 2.128638 43 H 2.449417 6.824764 11.106478 6.073584 6.613246 44 H 7.958338 6.125998 6.627461 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959354 8.009023 46 H 4.893291 7.393055 10.047438 3.846412 5.986255 47 H 6.780830 10.862113 14.484282 8.413337 9.692276 48 H 7.109437 9.856203 12.292656 6.110787 8.122991 6 7 8 9 10 6 N 0.000000 7 N 5.116977 0.000000 8 N 6.985044 2.255330 0.000000 9 N 7.602955 10.708608 12.824577 0.000000 10 C 3.191123 2.945122 4.383067 10.307874 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571666 2.419602 3.596771 10.384738 1.549791 13 C 4.631378 3.311416 4.125775 11.733299 1.531780 14 C 3.005308 5.365015 6.865205 10.069472 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152135 4.297594 12.858760 2.570172 17 C 5.440750 3.592335 4.418365 12.084937 2.544919 18 C 1.375819 5.982479 7.793488 6.859209 4.382317 19 C 6.832179 5.042019 4.744570 14.146505 3.860738 20 C 6.783100 4.579556 4.853633 13.434256 3.840023 21 C 6.065245 2.199277 1.324105 12.360318 3.507252 22 C 2.314948 6.420905 7.942946 7.768042 4.753040 23 C 7.360781 5.196078 4.986789 14.384178 4.326846 24 C 2.448970 6.709128 8.678063 5.391744 5.484663 25 C 6.430838 1.323535 1.353612 11.832556 4.039361 26 C 3.734748 7.909708 9.799002 4.832230 6.781625 27 C 2.827974 6.495374 8.631492 4.832498 5.530237 28 C 4.870162 8.771608 10.742740 3.509812 7.876578 29 C 4.212083 7.515434 9.685255 3.509885 6.823801 30 C 5.063464 8.597894 10.693288 2.592093 7.897527 31 C 6.457866 9.732496 11.845259 1.163531 9.213750 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999033 2.717506 4.209074 9.417908 2.165549 34 H 4.022437 3.298834 3.917536 11.047844 2.202771 35 H 2.764327 5.292281 7.051375 9.268682 2.819046 36 H 4.039498 5.460164 6.747512 11.021512 2.763135 37 H 3.252199 6.374544 7.830126 10.137887 3.497058 38 H 3.752268 1.945368 4.033808 9.614913 1.929741 39 H 5.198974 3.496368 4.752031 11.357763 2.709138 40 H 7.576609 5.867035 5.273905 15.005173 4.724270 41 H 7.518786 5.168988 5.457152 13.820708 4.711580 42 H 6.402817 3.227060 2.154165 12.972660 3.908191 43 H 3.358825 7.255782 8.682408 7.738198 5.766143 44 H 7.142335 2.102566 2.149661 12.019713 4.873399 45 H 4.093842 8.330756 10.071651 5.636196 7.082027 46 H 2.452242 5.727623 7.916806 5.653465 4.738214 47 H 5.836951 9.732969 11.645747 3.491018 8.861990 48 H 4.845885 7.644016 9.863153 3.491092 7.148444 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403777 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829124 20 C 4.740600 4.792197 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402005 5.991536 5.400927 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527318 6.982492 5.318026 3.578016 25 C 5.570224 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679942 8.288188 6.583044 4.722113 27 C 5.200570 5.762610 6.971114 5.365758 4.115719 28 C 7.344183 7.806672 9.382508 7.655690 5.970253 29 C 6.562177 7.034735 8.236537 6.632452 5.501238 30 C 7.522262 7.964051 9.362692 7.679835 6.298477 31 C 8.895428 9.286754 10.656458 8.982919 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745378 1.088793 2.861093 4.219335 3.076710 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711433 6.238338 5.568109 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339644 6.866904 8.569955 6.883339 4.849161 46 H 4.546821 5.147783 6.111169 4.615937 3.708902 47 H 8.285537 8.718628 10.374657 8.627665 6.868262 48 H 7.027458 7.462307 8.476181 6.967871 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090590 6.840099 4.147092 4.710092 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232261 9.085485 25 C 4.602656 4.080861 7.279432 5.197964 4.728861 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053273 7.460673 2.478545 9.350378 8.835405 28 C 10.292852 10.057034 3.777479 11.649386 11.439941 29 C 9.369549 8.619359 3.758526 10.646393 9.979761 30 C 10.413990 9.856068 4.267157 11.731387 11.230697 31 C 11.753571 11.064910 5.695692 13.054037 12.426613 32 H 2.755105 3.856808 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612503 5.446813 5.718653 34 H 2.909211 4.161339 4.713274 4.189208 5.156161 35 H 4.551094 3.809521 4.075132 5.572794 4.968533 36 H 3.362498 2.986333 5.339820 4.149280 3.837068 37 H 4.553004 4.616685 4.323595 5.522057 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347716 4.591191 7.109603 3.980430 5.090110 43 H 7.567211 8.278963 2.219678 8.921794 9.548361 44 H 5.483425 4.605833 7.994875 5.958154 5.140188 45 H 9.245729 9.484179 2.740928 10.617960 10.833672 46 H 7.274394 6.487869 2.665989 8.525306 7.850749 47 H 11.234236 11.094220 4.655314 12.600594 12.476501 48 H 9.696823 8.688764 4.628170 10.915096 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711888 8.834997 0.000000 24 C 7.859904 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229693 8.000083 0.000000 26 C 8.956154 3.029971 11.059050 1.403609 9.169462 27 C 7.982718 3.768180 9.669794 1.403615 7.768183 28 C 10.003115 4.411596 12.148170 2.425137 10.004585 29 C 9.138531 4.951271 10.892316 2.425992 8.732593 30 C 10.088174 5.212570 12.075768 2.799652 9.808561 31 C 11.323483 6.617429 13.335114 4.228213 10.894375 32 H 4.797788 4.233791 4.856990 5.688928 5.924569 33 H 3.247337 3.775204 6.101400 4.630879 3.889929 34 H 2.645798 4.497219 5.139896 5.981288 4.132591 35 H 6.304745 4.871474 5.719493 4.864052 6.452097 36 H 5.961840 5.803191 4.323035 6.375248 6.415446 37 H 6.876155 4.697793 5.948928 5.370466 7.496865 38 H 3.671177 5.579693 5.076068 5.536367 3.129334 39 H 4.554646 7.206484 3.375042 7.309910 4.103667 40 H 4.637372 8.530625 2.164082 9.965339 5.932465 41 H 5.520203 9.390011 2.146713 9.746081 5.204373 42 H 1.080769 6.922281 4.803372 8.247422 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478647 5.778257 8.578737 1.081214 45 H 9.135252 2.738689 11.322552 2.164548 9.573054 46 H 7.324601 4.028949 8.748526 2.148134 7.000842 47 H 10.886036 5.076699 13.148449 3.409854 10.946968 48 H 9.440771 5.892829 11.027257 3.411061 8.805963 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731531 4.910520 6.825356 6.149743 7.007723 34 H 7.024382 6.427560 8.244153 7.740406 8.562639 35 H 6.187675 4.660755 7.125541 5.841384 6.979676 36 H 7.661092 6.340293 8.715451 7.574316 8.680294 37 H 6.510418 5.573889 7.606955 6.818156 7.743858 38 H 6.874744 5.163518 7.721815 6.239492 7.448179 39 H 8.704007 6.881462 9.575351 7.946203 9.241389 40 H 11.149884 10.190489 12.375364 11.514548 12.545505 41 H 11.133036 9.363879 12.047858 10.426333 11.729276 42 H 9.279014 8.530640 10.407915 9.744405 10.622058 43 H 2.927628 4.311126 4.259504 5.312228 5.292656 44 H 9.750789 8.196479 10.477624 9.042392 10.155629 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322569 3.301125 0.000000 34 H 9.925571 2.578088 1.778482 0.000000 35 H 8.218942 3.061666 4.289300 4.727586 0.000000 36 H 9.955205 2.501238 4.743043 4.520135 1.775669 37 H 9.049734 2.483912 4.905944 4.855760 1.774302 38 H 8.613340 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310104 4.507687 4.621381 3.490809 40 H 13.895147 4.521077 6.126002 4.662601 6.452908 41 H 12.859394 5.808305 6.570002 6.159629 5.525931 42 H 11.905194 4.726800 3.641128 2.544267 6.711846 43 H 6.626689 5.172364 4.590707 5.262714 5.934191 44 H 11.147112 6.857672 4.779880 5.184206 7.047450 45 H 4.583095 6.842694 5.943353 7.047381 6.647490 46 H 4.597680 5.562933 4.412228 5.915256 3.817454 47 H 2.673675 8.957273 7.720340 9.090138 8.141650 48 H 2.673386 8.041527 6.636325 8.266531 6.066360 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671953 2.394813 0.000000 40 H 4.961522 6.181009 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195796 7.016030 4.496751 5.225016 4.233961 43 H 6.849210 5.674943 6.556673 8.261193 9.375903 44 H 7.091619 8.242642 3.648089 4.460365 6.723914 45 H 7.970097 6.712336 7.409537 9.223192 11.207069 46 H 5.513612 4.974516 4.242479 5.853895 9.416095 47 H 9.700362 8.515573 8.757387 10.637759 13.290270 48 H 7.821817 7.237754 6.324333 7.910285 11.839784 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432905 7.586891 0.000000 44 H 5.409545 4.166842 9.274836 0.000000 45 H 11.589671 9.337611 2.281340 10.236744 0.000000 46 H 8.334576 7.935157 4.777523 7.400624 4.298856 47 H 13.105025 11.246248 4.716265 11.429165 2.459481 48 H 10.351815 10.135745 6.332063 8.995428 4.963529 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934220648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391624065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3487. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2611 2173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1538 434. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001270 -0.000001716 -0.000001407 2 9 0.000000847 -0.000001207 0.000001069 3 9 -0.000000633 0.000000889 0.000002684 4 8 -0.000000558 0.000000756 0.000000536 5 7 0.000000265 -0.000000501 0.000002368 6 7 0.000000191 -0.000000167 -0.000001443 7 7 -0.000000127 0.000000237 0.000002620 8 7 0.000000224 -0.000000512 0.000004126 9 7 -0.000000799 0.000001206 -0.000003384 10 6 -0.000000013 0.000000038 0.000000604 11 6 0.000000146 -0.000000233 -0.000000633 12 6 0.000000500 -0.000000740 0.000001202 13 6 -0.000000170 0.000000268 0.000001141 14 6 -0.000000372 0.000000569 -0.000001269 15 6 0.000000406 -0.000000619 -0.000001073 16 6 0.000000175 -0.000000362 0.000001293 17 6 -0.000000829 0.000001118 0.000001464 18 6 0.000000543 -0.000000689 -0.000001828 19 6 0.000000080 -0.000000172 0.000001821 20 6 -0.000000989 0.000001331 0.000002016 21 6 0.000000598 -0.000000927 0.000003161 22 6 0.000001130 -0.000001565 -0.000001873 23 6 -0.000000533 0.000000677 0.000002196 24 6 0.000000288 -0.000000290 -0.000002173 25 6 -0.000000147 0.000000180 0.000003655 26 6 0.000000538 -0.000000763 -0.000002773 27 6 -0.000000400 0.000000548 -0.000001874 28 6 0.000000308 -0.000000377 -0.000003063 29 6 -0.000000648 0.000000959 -0.000002224 30 6 -0.000000293 0.000000501 -0.000002831 31 6 -0.000000579 0.000000903 -0.000003121 32 1 0.000000523 -0.000000735 -0.000000569 33 1 0.000000559 -0.000000804 0.000000878 34 1 0.000000944 -0.000001341 0.000001098 35 1 -0.000000744 0.000001064 -0.000001302 36 1 -0.000000582 0.000000838 -0.000000888 37 1 -0.000000219 0.000000354 -0.000002071 38 1 -0.000000595 0.000000820 0.000001299 39 1 -0.000001158 0.000001613 0.000001329 40 1 0.000000461 -0.000000677 0.000001977 41 1 -0.000001456 0.000002001 0.000002263 42 1 0.000001030 -0.000001503 0.000003059 43 1 0.000001518 -0.000002104 -0.000002235 44 1 -0.000000577 0.000000735 0.000004197 45 1 0.000001060 -0.000001418 -0.000003042 46 1 -0.000000645 0.000000924 -0.000001436 47 1 0.000000594 -0.000000733 -0.000003559 48 1 -0.000001130 0.000001624 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004197 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000020 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 18 19 64 DE= 8.14D-11 DEPred=-3.18D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00115 0.00228 0.00350 0.00373 0.00646 Eigenvalues --- 0.00704 0.01015 0.01251 0.01461 0.01538 Eigenvalues --- 0.01817 0.01897 0.01928 0.02047 0.02062 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02178 Eigenvalues --- 0.02184 0.02197 0.02208 0.02221 0.02225 Eigenvalues --- 0.02245 0.02253 0.02263 0.02268 0.02436 Eigenvalues --- 0.02479 0.02512 0.02782 0.03341 0.04063 Eigenvalues --- 0.04893 0.05144 0.05398 0.05624 0.05651 Eigenvalues --- 0.05680 0.05927 0.06213 0.06706 0.06868 Eigenvalues --- 0.07858 0.08534 0.08610 0.09192 0.12606 Eigenvalues --- 0.14250 0.14896 0.15640 0.15964 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16019 Eigenvalues --- 0.16070 0.16113 0.16271 0.16353 0.17213 Eigenvalues --- 0.17698 0.20094 0.20637 0.21754 0.22031 Eigenvalues --- 0.22515 0.22749 0.23169 0.23931 0.24195 Eigenvalues --- 0.24427 0.24723 0.24957 0.25003 0.25159 Eigenvalues --- 0.25308 0.25841 0.25894 0.26477 0.27406 Eigenvalues --- 0.28046 0.28729 0.30726 0.31855 0.32208 Eigenvalues --- 0.32883 0.33673 0.34244 0.34452 0.34458 Eigenvalues --- 0.34583 0.34641 0.34893 0.35248 0.35342 Eigenvalues --- 0.35369 0.35412 0.35466 0.35554 0.35571 Eigenvalues --- 0.35702 0.35922 0.35980 0.36143 0.36249 Eigenvalues --- 0.37107 0.41109 0.41880 0.42363 0.42617 Eigenvalues --- 0.43196 0.44676 0.44938 0.45571 0.46070 Eigenvalues --- 0.46556 0.46803 0.47336 0.47489 0.47781 Eigenvalues --- 0.49074 0.49228 0.49749 0.49851 0.52258 Eigenvalues --- 0.52976 0.53825 0.55206 0.56540 0.61203 Eigenvalues --- 0.63266 0.67076 1.26473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-9.65388082D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70457 0.29543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 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-0.00000 0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 -0.00000 -0.00000 -3.12116 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 -0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.807603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633114 2.627137 2 9 0 -3.562617 -1.017890 1.751499 3 9 0 -6.953652 -0.906180 -1.480708 4 8 0 -0.769904 0.275564 -1.203625 5 7 0 -2.138750 1.986178 0.764002 6 7 0 1.556316 -1.068444 0.257635 7 7 0 -1.855261 2.696688 -0.349354 8 7 0 -3.726393 3.486124 0.631548 9 7 0 8.613574 0.928082 -1.745838 10 6 0 -1.497814 -0.216161 -0.101788 11 6 0 -0.873092 -1.582560 0.305069 12 6 0 -1.381777 0.793727 1.068047 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802276 -2.536240 -0.888873 15 6 0 0.489298 -1.406000 0.914280 16 6 0 -3.934333 -0.803308 0.467786 17 6 0 -3.417788 -0.208292 -1.772193 18 6 0 2.655891 -0.964234 1.077972 19 6 0 -5.274495 -0.973798 0.158910 20 6 0 -4.752355 -0.368205 -2.134182 21 6 0 -3.260881 2.458872 1.325309 22 6 0 2.411825 -1.233723 2.402342 23 6 0 -5.660371 -0.748565 -1.155952 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836154 3.584629 -0.383358 26 6 0 5.139553 -0.645112 1.221767 27 6 0 3.982852 -0.109170 -0.832846 28 6 0 6.342448 -0.258814 0.652504 29 6 0 5.180368 0.278286 -1.413951 30 6 0 6.367816 0.206428 -0.671255 31 6 0 7.605538 0.603990 -1.263519 32 1 0 -1.531103 -2.008902 1.069145 33 1 0 -0.331258 1.063731 1.198452 34 1 0 -1.765296 0.383509 2.000841 35 1 0 -0.133750 -2.135234 -1.652113 36 1 0 -1.794005 -2.674810 -1.327443 37 1 0 -0.424508 -3.511283 -0.570402 38 1 0 -0.985365 1.225230 -1.278091 39 1 0 -2.686363 0.082969 -2.517840 40 1 0 -5.988726 -1.269231 0.918739 41 1 0 -5.088817 -0.202964 -3.151954 42 1 0 -3.686959 2.035990 2.224025 43 1 0 3.095116 -1.209371 3.239906 44 1 0 -2.900663 4.328062 -1.165771 45 1 0 5.137209 -1.017634 2.241112 46 1 0 3.057380 -0.055818 -1.396110 47 1 0 7.264100 -0.319604 1.222226 48 1 0 5.204008 0.638192 -2.437606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545740 4.266734 6.301749 0.000000 5 N 4.998345 3.467992 6.048780 2.944741 0.000000 6 N 2.562173 5.332697 8.687216 3.058257 4.820854 7 N 5.869875 4.596383 6.344621 2.787404 1.350834 8 N 7.094534 4.644056 5.845440 4.734595 2.188148 9 N 9.345255 12.817090 15.677161 9.421753 11.091950 10 C 3.815812 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593749 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952739 4.110527 6.391150 2.829551 4.997042 15 C 1.749197 4.155669 7.834750 2.983080 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233198 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255106 9.944523 4.298703 5.638448 19 C 6.554624 2.338548 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883933 3.515758 5.730085 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040272 5.810306 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623688 11.078774 5.079777 6.603567 25 C 7.016611 5.125285 6.190746 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453824 7.752866 27 C 4.966829 8.027372 10.984629 4.782696 6.664415 28 C 6.077177 9.994714 13.481690 7.369961 8.774004 29 C 6.285542 9.388287 12.191877 5.953988 7.824951 30 C 6.759533 10.294765 13.392335 7.157880 8.808470 31 C 8.184087 11.681117 14.638914 8.382092 10.048504 32 H 2.797450 2.361093 6.092766 3.311146 4.052532 33 H 3.241726 3.883386 7.410436 2.565851 2.075255 34 H 3.293171 2.292695 6.379931 3.357240 2.058589 35 H 4.400684 4.958846 6.931885 2.533333 5.181088 36 H 4.822419 3.918323 5.456510 3.125511 5.120332 37 H 3.893454 4.632058 7.088367 3.854929 5.911120 38 H 5.145226 4.566424 6.340695 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780644 3.092722 5.749148 4.832918 2.128638 43 H 2.449416 6.824766 11.106479 6.073580 6.613244 44 H 7.958332 6.125998 6.627458 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959350 8.009015 46 H 4.893292 7.393063 10.047440 3.846423 5.986285 47 H 6.780830 10.862115 14.484282 8.413335 9.692275 48 H 7.109438 9.856212 12.292658 6.110796 8.123020 6 7 8 9 10 6 N 0.000000 7 N 5.116982 0.000000 8 N 6.985050 2.255330 0.000000 9 N 7.602955 10.708625 12.824599 0.000000 10 C 3.191125 2.945122 4.383066 10.307879 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571672 2.419602 3.596771 10.384751 1.549791 13 C 4.631380 3.311416 4.125773 11.733303 1.531780 14 C 3.005306 5.365016 6.865204 10.069467 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152135 4.297591 12.858765 2.570172 17 C 5.440751 3.592335 4.418362 12.084938 2.544919 18 C 1.375819 5.982482 7.793493 6.859210 4.382318 19 C 6.832180 5.042019 4.744567 14.146508 3.860738 20 C 6.783100 4.579555 4.853629 13.434256 3.840023 21 C 6.065251 2.199277 1.324105 12.360338 3.507251 22 C 2.314948 6.420902 7.942946 7.768043 4.753039 23 C 7.360782 5.196078 4.986785 14.384179 4.326846 24 C 2.448970 6.709136 8.678072 5.391745 5.484666 25 C 6.430843 1.323535 1.353612 11.832576 4.039361 26 C 3.734749 7.909707 9.799003 4.832230 6.781625 27 C 2.827973 6.495396 8.631515 4.832498 5.530243 28 C 4.870163 8.771610 10.742745 3.509812 7.876579 29 C 4.212082 7.515457 9.685281 3.509885 6.823808 30 C 5.063464 8.597907 10.693304 2.592093 7.897532 31 C 6.457866 9.732512 11.845279 1.163531 9.213755 32 H 3.327937 4.925423 5.933473 10.929981 2.141521 33 H 2.999041 2.717505 4.209075 9.417923 2.165549 34 H 4.022442 3.298834 3.917536 11.047856 2.202771 35 H 2.764326 5.292282 7.051373 9.268677 2.819046 36 H 4.039497 5.460165 6.747509 11.021506 2.763135 37 H 3.252195 6.374544 7.830124 10.137877 3.497058 38 H 3.752271 1.945369 4.033808 9.614922 1.929741 39 H 5.198974 3.496367 4.752028 11.357763 2.709138 40 H 7.576611 5.867035 5.273902 15.005177 4.724269 41 H 7.518786 5.168987 5.457148 13.820708 4.711580 42 H 6.402822 3.227060 2.154165 12.972679 3.908190 43 H 3.358825 7.255778 8.682407 7.738200 5.766142 44 H 7.142340 2.102566 2.149661 12.019734 4.873398 45 H 4.093844 8.330746 10.071642 5.636196 7.082024 46 H 2.452239 5.727655 7.916839 5.653465 4.738225 47 H 5.836952 9.732966 11.645746 3.491018 8.861990 48 H 4.845883 7.644048 9.863188 3.491092 7.148453 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486771 17 C 3.560774 3.635429 1.395885 3.611163 4.890498 18 C 3.665164 4.403781 5.861125 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851785 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402002 5.991535 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527325 6.982493 5.318023 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153945 6.679942 8.288188 6.583046 4.722114 27 C 5.200569 5.762626 6.971119 5.365748 4.115718 28 C 7.344184 7.806675 9.382509 7.655691 5.970253 29 C 6.562176 7.034752 8.236541 6.632442 5.501237 30 C 7.522262 7.964062 9.362695 7.679831 6.298477 31 C 8.895427 9.286766 10.656461 8.982914 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088793 2.861093 4.219335 3.076711 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479470 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568110 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978390 45 H 6.339647 6.866898 8.569953 6.883346 4.849163 46 H 4.546819 5.147807 6.111176 4.615921 3.708900 47 H 8.285538 8.718628 10.374657 8.627668 6.868263 48 H 7.027456 7.462329 8.476187 6.967857 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090587 6.840104 4.147089 4.710088 22 C 6.648420 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709655 1.467740 9.232263 9.085485 25 C 4.602655 4.080859 7.279436 5.197963 4.728858 26 C 9.106531 9.076491 2.508205 10.473304 10.449349 27 C 8.053278 7.460675 2.478545 9.350382 8.835407 28 C 10.292853 10.057034 3.777479 11.649387 11.439941 29 C 9.369554 8.619361 3.758526 10.646397 9.979763 30 C 10.413993 9.856069 4.267157 11.731390 11.230697 31 C 11.753575 11.064912 5.695692 13.054040 12.426614 32 H 2.755106 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612508 5.446813 5.718653 34 H 2.909212 4.161339 4.713278 4.189208 5.156162 35 H 4.551091 3.809519 4.075131 5.572791 4.968531 36 H 3.362495 2.986333 5.339819 4.149277 3.837068 37 H 4.553003 4.616684 4.323593 5.522056 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178772 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404480 1.084606 42 H 3.347713 4.591188 7.109608 3.980426 5.090106 43 H 7.567211 8.278962 2.219678 8.921795 9.548360 44 H 5.483424 4.605831 7.994878 5.958152 5.140185 45 H 9.245728 9.484178 2.740928 10.617960 10.833671 46 H 7.274401 6.487873 2.665989 8.525311 7.850751 47 H 11.234236 11.094218 4.655314 12.600595 12.476499 48 H 9.696829 8.688767 4.628170 10.915101 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859913 2.536360 9.745297 0.000000 25 C 2.089800 7.649700 5.229691 8.000091 0.000000 26 C 8.956155 3.029970 11.059050 1.403609 9.169461 27 C 7.982740 3.768181 9.669796 1.403615 7.768206 28 C 10.003120 4.411596 12.148170 2.425137 10.004589 29 C 9.138554 4.951272 10.892318 2.425992 8.732619 30 C 10.088190 5.212571 12.075770 2.799652 9.808577 31 C 11.323501 6.617430 13.335115 4.228214 10.894393 32 H 4.797787 4.233792 4.856991 5.688928 5.924568 33 H 3.247338 3.775202 6.101400 4.630888 3.889929 34 H 2.645798 4.497219 5.139896 5.981295 4.132591 35 H 6.304744 4.871476 5.719490 4.864050 6.452097 36 H 5.961838 5.803192 4.323033 6.375247 6.415446 37 H 6.876153 4.697795 5.948927 5.370462 7.496865 38 H 3.671177 5.579690 5.076068 5.536370 3.129334 39 H 4.554643 7.206482 3.375042 7.309910 4.103665 40 H 4.637369 8.530627 2.164082 9.965341 5.932464 41 H 5.520200 9.390010 2.146713 9.746080 5.204370 42 H 1.080769 6.922282 4.803368 8.247432 3.149698 43 H 7.584219 1.081200 9.807877 2.945859 8.443366 44 H 3.135141 8.478644 5.778255 8.578745 1.081214 45 H 9.135245 2.738687 11.322551 2.164548 9.573044 46 H 7.324631 4.028950 8.748529 2.148133 7.000876 47 H 10.886036 5.076698 13.148448 3.409854 10.946966 48 H 9.440802 5.892830 11.027259 3.411061 8.805999 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512711 8.386274 33 H 5.731532 4.910541 6.825360 6.149763 7.007736 34 H 7.024383 6.427575 8.244156 7.740421 8.562649 35 H 6.187678 4.660744 7.125542 5.841373 6.979671 36 H 7.661095 6.340285 8.715452 7.574308 8.680290 37 H 6.510421 5.573874 7.606954 6.818141 7.743850 38 H 6.874742 5.163530 7.721815 6.239504 7.448186 39 H 8.704005 6.881464 9.575350 7.946205 9.241389 40 H 11.149885 10.190493 12.375366 11.514552 12.545508 41 H 11.133035 9.363879 12.047856 10.426332 11.729276 42 H 9.279016 8.530661 10.407921 9.744428 10.622073 43 H 2.927626 4.311128 4.259504 5.312230 5.292658 44 H 9.750788 8.196502 10.477627 9.042419 10.155645 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322583 3.301125 0.000000 34 H 9.925583 2.578087 1.778482 0.000000 35 H 8.218937 3.061666 4.289301 4.727587 0.000000 36 H 9.955201 2.501237 4.743044 4.520134 1.775669 37 H 9.049725 2.483912 4.905945 4.855760 1.774302 38 H 8.613348 4.033232 2.566555 3.473929 3.486812 39 H 10.381137 4.310106 4.507686 4.621381 3.490808 40 H 13.895151 4.521077 6.126002 4.662602 6.452905 41 H 12.859393 5.808306 6.570001 6.159629 5.525928 42 H 11.905212 4.726798 3.641129 2.544267 6.711844 43 H 6.626690 5.172364 4.590704 5.262714 5.934192 44 H 11.147131 6.857672 4.779880 5.184206 7.047449 45 H 4.583094 6.842697 5.943345 7.047376 6.647498 46 H 4.597680 5.562931 4.412257 5.915276 3.817436 47 H 2.673675 8.957274 7.720340 9.090138 8.141654 48 H 2.673386 8.041525 6.636352 8.266551 6.066345 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133479 4.671953 2.394813 0.000000 40 H 4.961519 6.181008 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195792 7.016028 4.496750 5.225013 4.233957 43 H 6.849211 5.674945 6.556669 8.261191 9.375904 44 H 7.091618 8.242642 3.648089 4.460362 6.723913 45 H 7.970104 6.712347 7.409530 9.223190 11.207069 46 H 5.513599 4.974492 4.242499 5.853898 9.416100 47 H 9.700365 8.515576 8.757384 10.637757 13.290271 48 H 7.821804 7.237733 6.324351 7.910288 11.839789 41 42 43 44 45 41 H 0.000000 42 H 5.989930 0.000000 43 H 10.432904 7.586892 0.000000 44 H 5.409542 4.166842 9.274833 0.000000 45 H 11.589670 9.337604 2.281336 10.236733 0.000000 46 H 8.334577 7.935185 4.777526 7.400659 4.298856 47 H 13.105023 11.246250 4.716264 11.429162 2.459480 48 H 10.351815 10.135775 6.332065 8.995466 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932790500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390193860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2978. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3052 1945. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3507 2989. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001238 -0.000001730 -0.000001433 2 9 0.000000833 -0.000001196 0.000001017 3 9 -0.000000673 0.000000887 0.000002676 4 8 -0.000000574 0.000000759 0.000000534 5 7 0.000000339 -0.000000559 0.000002341 6 7 0.000000144 -0.000000156 -0.000001412 7 7 -0.000000184 0.000000202 0.000002642 8 7 0.000000276 -0.000000435 0.000004035 9 7 -0.000000770 0.000001235 -0.000003397 10 6 -0.000000009 0.000000019 0.000000622 11 6 0.000000174 -0.000000210 -0.000000589 12 6 0.000000498 -0.000000717 0.000001186 13 6 -0.000000190 0.000000264 0.000001113 14 6 -0.000000372 0.000000554 -0.000001269 15 6 0.000000438 -0.000000619 -0.000001080 16 6 0.000000225 -0.000000365 0.000001361 17 6 -0.000000824 0.000001114 0.000001479 18 6 0.000000488 -0.000000703 -0.000001858 19 6 0.000000095 -0.000000168 0.000001851 20 6 -0.000000984 0.000001332 0.000002008 21 6 0.000000620 -0.000000924 0.000003154 22 6 0.000001142 -0.000001569 -0.000001870 23 6 -0.000000516 0.000000689 0.000002152 24 6 0.000000257 -0.000000294 -0.000002189 25 6 -0.000000224 0.000000199 0.000003713 26 6 0.000000629 -0.000000765 -0.000002780 27 6 -0.000000372 0.000000588 -0.000001932 28 6 0.000000327 -0.000000353 -0.000003181 29 6 -0.000000560 0.000000971 -0.000002150 30 6 -0.000000239 0.000000516 -0.000002840 31 6 -0.000000781 0.000000824 -0.000003024 32 1 0.000000535 -0.000000732 -0.000000578 33 1 0.000000554 -0.000000802 0.000000882 34 1 0.000000937 -0.000001347 0.000001095 35 1 -0.000000740 0.000001065 -0.000001307 36 1 -0.000000582 0.000000838 -0.000000888 37 1 -0.000000221 0.000000355 -0.000002073 38 1 -0.000000588 0.000000821 0.000001292 39 1 -0.000001155 0.000001604 0.000001339 40 1 0.000000449 -0.000000676 0.000001988 41 1 -0.000001456 0.000001996 0.000002266 42 1 0.000001019 -0.000001506 0.000003087 43 1 0.000001541 -0.000002104 -0.000002207 44 1 -0.000000573 0.000000717 0.000004211 45 1 0.000001058 -0.000001448 -0.000003033 46 1 -0.000000650 0.000000940 -0.000001425 47 1 0.000000565 -0.000000754 -0.000003570 48 1 -0.000001147 0.000001641 -0.000001960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004211 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000021 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 18 19 65 DE= -4.32D-11 DEPred=-4.81D-12 R= 8.99D+00 Trust test= 8.99D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00141 0.00258 0.00333 0.00371 0.00636 Eigenvalues --- 0.00704 0.01007 0.01204 0.01463 0.01537 Eigenvalues --- 0.01819 0.01898 0.01925 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02164 0.02169 0.02176 Eigenvalues --- 0.02184 0.02197 0.02208 0.02220 0.02223 Eigenvalues --- 0.02245 0.02253 0.02262 0.02268 0.02435 Eigenvalues --- 0.02479 0.02511 0.02782 0.03345 0.04056 Eigenvalues --- 0.04897 0.05125 0.05375 0.05622 0.05651 Eigenvalues --- 0.05681 0.05927 0.06208 0.06700 0.06885 Eigenvalues --- 0.07858 0.08504 0.08609 0.09186 0.12511 Eigenvalues --- 0.13897 0.14861 0.15564 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16019 Eigenvalues --- 0.16070 0.16114 0.16245 0.16347 0.17212 Eigenvalues --- 0.17664 0.20126 0.20615 0.21651 0.22013 Eigenvalues --- 0.22486 0.22745 0.23120 0.23929 0.24188 Eigenvalues --- 0.24396 0.24717 0.24952 0.25004 0.25165 Eigenvalues --- 0.25295 0.25828 0.25877 0.26455 0.27394 Eigenvalues --- 0.28066 0.28725 0.30734 0.31807 0.32128 Eigenvalues --- 0.32842 0.33676 0.34244 0.34451 0.34452 Eigenvalues --- 0.34575 0.34631 0.34899 0.35205 0.35341 Eigenvalues --- 0.35367 0.35394 0.35462 0.35553 0.35561 Eigenvalues --- 0.35703 0.35919 0.35976 0.36124 0.36241 Eigenvalues --- 0.37128 0.40919 0.41809 0.42356 0.42553 Eigenvalues --- 0.43195 0.44591 0.44923 0.45538 0.46011 Eigenvalues --- 0.46559 0.46657 0.47271 0.47464 0.47759 Eigenvalues --- 0.48867 0.49193 0.49739 0.49772 0.52261 Eigenvalues --- 0.52920 0.53796 0.55064 0.56516 0.61138 Eigenvalues --- 0.63269 0.66950 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-9.45089138D-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= 1.41280207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 -0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34132 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01167 0.00000 0.00000 -0.00000 -0.00000 -1.01167 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0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.903881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633133 2.627138 2 9 0 -3.562612 -1.017873 1.751508 3 9 0 -6.953660 -0.906176 -1.480687 4 8 0 -0.769905 0.275542 -1.203639 5 7 0 -2.138734 1.986180 0.763980 6 7 0 1.556311 -1.068448 0.257637 7 7 0 -1.855244 2.696679 -0.349383 8 7 0 -3.726366 3.486136 0.631521 9 7 0 8.613561 0.928128 -1.745820 10 6 0 -1.497813 -0.216170 -0.101794 11 6 0 -0.873095 -1.582569 0.305072 12 6 0 -1.381766 0.793727 1.068032 13 6 0 -2.971744 -0.418645 -0.466322 14 6 0 -0.802283 -2.536258 -0.888863 15 6 0 0.489295 -1.406009 0.914282 16 6 0 -3.934333 -0.803301 0.467795 17 6 0 -3.417794 -0.208308 -1.772191 18 6 0 2.655887 -0.964242 1.077973 19 6 0 -5.274497 -0.973787 0.158926 20 6 0 -4.752363 -0.368217 -2.134173 21 6 0 -3.260859 2.458886 1.325288 22 6 0 2.411824 -1.233739 2.402342 23 6 0 -5.660376 -0.748564 -1.155937 24 6 0 3.943018 -0.572128 0.491626 25 6 0 -2.836131 3.584626 -0.383390 26 6 0 5.139555 -0.645160 1.221753 27 6 0 3.982837 -0.109112 -0.832823 28 6 0 6.342449 -0.258851 0.652494 29 6 0 5.180351 0.278357 -1.413924 30 6 0 6.367806 0.206451 -0.671244 31 6 0 7.605526 0.604025 -1.263505 32 1 0 -1.531108 -2.008903 1.069152 33 1 0 -0.331245 1.063727 1.198431 34 1 0 -1.765284 0.383518 2.000831 35 1 0 -0.133755 -2.135259 -1.652105 36 1 0 -1.794013 -2.674826 -1.327433 37 1 0 -0.424520 -3.511300 -0.570385 38 1 0 -0.985360 1.225209 -1.278110 39 1 0 -2.686370 0.082943 -2.517843 40 1 0 -5.988726 -1.269210 0.918760 41 1 0 -5.088828 -0.202984 -3.151946 42 1 0 -3.686936 2.036014 2.224009 43 1 0 3.095116 -1.209387 3.239905 44 1 0 -2.900638 4.328054 -1.165808 45 1 0 5.137217 -1.017731 2.241081 46 1 0 3.057360 -0.055724 -1.396074 47 1 0 7.264107 -0.319678 1.222203 48 1 0 5.203984 0.638308 -2.437562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545751 4.266735 6.301749 0.000000 5 N 4.998358 3.467993 6.048782 2.944740 0.000000 6 N 2.562173 5.332691 8.687216 3.058254 4.820840 7 N 5.869889 4.596384 6.344624 2.787403 1.350834 8 N 7.094546 4.644059 5.845448 4.734595 2.188148 9 N 9.345253 12.817075 15.677160 9.421745 11.091908 10 C 3.815819 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105569 6.373359 2.395711 3.814237 12 C 3.593761 2.916355 6.358588 2.409020 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952732 4.110531 6.391155 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983084 4.293725 16 C 5.234937 1.353564 3.594928 3.737806 3.330631 17 C 6.233201 3.618401 3.615846 2.751122 3.589419 18 C 2.536747 6.255099 9.944522 4.298706 5.638437 19 C 6.554622 2.338549 2.347869 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883945 3.515761 5.730089 4.167410 1.340777 22 C 1.712540 6.013657 10.143841 5.040281 5.810308 23 C 7.505852 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623679 11.078773 5.079775 6.603546 25 C 7.016625 5.125287 6.190752 3.986494 2.087547 26 C 4.702805 8.726240 12.394239 6.453831 7.752870 27 C 4.966827 8.027354 10.984626 4.782679 6.664357 28 C 6.077176 9.994707 13.481691 7.369965 8.773998 29 C 6.285540 9.388268 12.191874 5.953972 7.824891 30 C 6.759531 10.294751 13.392334 7.157873 8.808435 31 C 8.184085 11.681103 14.638913 8.382084 10.048465 32 H 2.797448 2.361093 6.092763 3.311147 4.052533 33 H 3.241742 3.883386 7.410437 2.565852 2.075255 34 H 3.293181 2.292694 6.379931 3.357240 2.058589 35 H 4.400679 4.958850 6.931893 2.533332 5.181087 36 H 4.822414 3.918330 5.456516 3.125506 5.120333 37 H 3.893443 4.632061 7.088370 3.854928 5.911120 38 H 5.145238 4.566425 6.340697 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331751 3.833090 40 H 6.972798 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780654 3.092724 5.749151 4.832918 2.128638 43 H 2.449417 6.824760 11.106477 6.073589 6.613247 44 H 7.958346 6.126000 6.627466 4.578680 3.128731 45 H 4.435367 8.713594 12.651218 6.959364 8.009043 46 H 4.893289 7.393039 10.047435 3.846391 5.986200 47 H 6.780830 10.862112 14.484284 8.413343 9.692283 48 H 7.109436 9.856188 12.292654 6.110771 8.122939 6 7 8 9 10 6 N 0.000000 7 N 5.116968 0.000000 8 N 6.985035 2.255330 0.000000 9 N 7.602955 10.708580 12.824545 0.000000 10 C 3.191119 2.945122 4.383067 10.307867 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571657 2.419601 3.596771 10.384719 1.549791 13 C 4.631376 3.311418 4.125776 11.733295 1.531780 14 C 3.005311 5.365015 6.865206 10.069482 2.546771 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501058 4.152137 4.297595 12.858755 2.570172 17 C 5.440750 3.592337 4.418367 12.084936 2.544919 18 C 1.375819 5.982474 7.793481 6.859209 4.382315 19 C 6.832177 5.042022 4.744573 14.146501 3.860738 20 C 6.783100 4.579559 4.853635 13.434256 3.840023 21 C 6.065236 2.199277 1.324105 12.360290 3.507252 22 C 2.314948 6.420907 7.942947 7.768041 4.753042 23 C 7.360781 5.196081 4.986791 14.384177 4.326846 24 C 2.448970 6.709116 8.678049 5.391744 5.484660 25 C 6.430829 1.323535 1.353612 11.832525 4.039362 26 C 3.734746 7.909713 9.799007 4.832229 6.781626 27 C 2.827977 6.495334 8.631450 4.832498 5.530225 28 C 4.870161 8.771606 10.742737 3.509812 7.876577 29 C 4.212085 7.515392 9.685211 3.509885 6.823790 30 C 5.063464 8.597871 10.693262 2.592093 7.897521 31 C 6.457866 9.732471 11.845230 1.163531 9.213743 32 H 3.327938 4.925424 5.933476 10.929982 2.141521 33 H 2.999022 2.717505 4.209074 9.417885 2.165549 34 H 4.022428 3.298834 3.917536 11.047824 2.202771 35 H 2.764330 5.292280 7.051375 9.268692 2.819046 36 H 4.039501 5.460164 6.747514 11.021521 2.763134 37 H 3.252205 6.374544 7.830127 10.137902 3.497058 38 H 3.752263 1.945368 4.033807 9.614900 1.929741 39 H 5.198974 3.496370 4.752032 11.357764 2.709138 40 H 7.576607 5.867037 5.273907 15.005168 4.724270 41 H 7.518787 5.168991 5.457154 13.820711 4.711580 42 H 6.402808 3.227060 2.154165 12.972632 3.908191 43 H 3.358825 7.255785 8.682410 7.738194 5.766145 44 H 7.142327 2.102566 2.149661 12.019680 4.873399 45 H 4.093838 8.330778 10.071674 5.636196 7.082033 46 H 2.452247 5.727561 7.916745 5.653464 4.738196 47 H 5.836949 9.732977 11.645756 3.491018 8.861993 48 H 4.845888 7.643957 9.863090 3.491092 7.148428 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560773 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403771 5.861123 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851790 5.829123 20 C 4.740599 4.792197 2.440261 4.674861 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400925 22 C 3.912917 4.503591 6.154382 4.781116 2.437235 23 C 5.074265 5.062726 2.795202 5.183459 6.522001 24 C 4.924504 5.527308 6.982489 5.318030 3.578016 25 C 5.570224 3.465677 4.006426 6.469718 6.135866 26 C 6.153942 6.679944 8.288189 6.583038 4.722112 27 C 5.200573 5.762580 6.971107 5.365776 4.115720 28 C 7.344182 7.806669 9.382509 7.655688 5.970252 29 C 6.562180 7.034706 8.236529 6.632470 5.501239 30 C 7.522263 7.964035 9.362689 7.679843 6.298477 31 C 8.895428 9.286736 10.656453 8.982928 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745377 1.088793 2.861093 4.219335 3.076707 35 H 2.163939 4.187557 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703142 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614356 4.907272 40 H 5.161829 5.049957 3.426965 5.636674 6.479467 41 H 5.623756 5.704730 3.426533 5.379607 7.006921 42 H 4.969322 2.862407 3.711433 6.238338 5.568108 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798488 7.183214 6.978389 45 H 6.339640 6.866919 8.569959 6.883323 4.849158 46 H 4.546827 5.147739 6.111157 4.615967 3.708905 47 H 8.285534 8.718633 10.374659 8.627657 6.868260 48 H 7.027463 7.462268 8.476170 6.967896 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751628 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439582 4.090590 6.840091 4.147093 4.710092 22 C 6.648417 7.243113 1.373371 8.011243 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232259 9.085486 25 C 4.602659 4.080864 7.279426 5.197968 4.728864 26 C 9.106530 9.076494 2.508204 10.473302 10.449352 27 C 8.053265 7.460669 2.478545 9.350372 8.835404 28 C 10.292850 10.057036 3.777478 11.649385 11.439944 29 C 9.369541 8.619355 3.758526 10.646387 9.979760 30 C 10.413984 9.856068 4.267156 11.731384 11.230697 31 C 11.753565 11.064910 5.695691 13.054033 12.426614 32 H 2.755104 3.856806 4.315359 3.989102 4.830075 33 H 4.123331 4.468719 3.612496 5.446813 5.718653 34 H 2.909211 4.161338 4.713267 4.189208 5.156161 35 H 4.551097 3.809524 4.075133 5.572798 4.968538 36 H 3.362502 2.986333 5.339821 4.149285 3.837070 37 H 4.553006 4.616685 4.323598 5.522060 5.572668 38 H 3.982396 2.866325 4.858344 5.029647 4.178774 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347716 4.591191 7.109596 3.980430 5.090109 43 H 7.567209 8.278965 2.219677 8.921791 9.548362 44 H 5.483428 4.605836 7.994869 5.958158 5.140192 45 H 9.245731 9.484183 2.740927 10.617961 10.833675 46 H 7.274382 6.487862 2.665989 8.525297 7.850745 47 H 11.234236 11.094223 4.655314 12.600595 12.476504 48 H 9.696812 8.688758 4.628169 10.915088 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711889 8.834996 0.000000 24 C 7.859890 2.536359 9.745295 0.000000 25 C 2.089800 7.649704 5.229697 8.000070 0.000000 26 C 8.956158 3.029972 11.059051 1.403609 9.169467 27 C 7.982680 3.768177 9.669791 1.403615 7.768141 28 C 10.003112 4.411597 12.148170 2.425137 10.004583 29 C 9.138490 4.951268 10.892313 2.425992 8.732548 30 C 10.088151 5.212569 12.075767 2.799652 9.808536 31 C 11.323457 6.617428 13.335113 4.228213 10.894346 32 H 4.797789 4.233791 4.856988 5.688929 5.924570 33 H 3.247337 3.775206 6.101400 4.630866 3.889929 34 H 2.645799 4.497218 5.139896 5.981277 4.132591 35 H 6.304745 4.871473 5.719497 4.864056 6.452097 36 H 5.961842 5.803190 4.323038 6.375252 6.415447 37 H 6.876155 4.697791 5.948930 5.370473 7.496866 38 H 3.671176 5.579697 5.076069 5.536362 3.129333 39 H 4.554646 7.206487 3.375042 7.309912 4.103669 40 H 4.637373 8.530622 2.164082 9.965335 5.932468 41 H 5.520203 9.390013 2.146713 9.746082 5.204377 42 H 1.080769 6.922281 4.803371 8.247409 3.149698 43 H 7.584221 1.081200 9.807876 2.945857 8.443372 44 H 3.135141 8.478649 5.778261 8.578724 1.081214 45 H 9.135274 2.738692 11.322553 2.164547 9.573078 46 H 7.324545 4.028946 8.748520 2.148134 7.000779 47 H 10.886043 5.076700 13.148450 3.409854 10.946977 48 H 9.440715 5.892825 11.027252 3.411061 8.805899 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810346 6.134354 8.076458 7.512716 8.386275 33 H 5.731534 4.910483 6.825353 6.149707 7.007703 34 H 7.024382 6.427533 8.244148 7.740378 8.562622 35 H 6.187669 4.660775 7.125538 5.841403 6.979684 36 H 7.661087 6.340309 8.715449 7.574333 8.680301 37 H 6.510410 5.573917 7.606952 6.818184 7.743871 38 H 6.874749 5.163495 7.721817 6.239469 7.448169 39 H 8.704011 6.881460 9.575355 7.946201 9.241390 40 H 11.149882 10.190482 12.375362 11.514541 12.545500 41 H 11.133039 9.363880 12.047861 10.426334 11.729279 42 H 9.279017 8.530604 10.407912 9.744367 10.622036 43 H 2.927630 4.311121 4.259505 5.312222 5.292653 44 H 9.750795 8.196435 10.477622 9.042344 10.155603 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322547 3.301126 0.000000 34 H 9.925553 2.578089 1.778482 0.000000 35 H 8.218951 3.061666 4.289297 4.727586 0.000000 36 H 9.955214 2.501238 4.743043 4.520136 1.775669 37 H 9.049748 2.483912 4.905943 4.855760 1.774303 38 H 8.613328 4.033232 2.566554 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621380 3.490812 40 H 13.895142 4.521075 6.126002 4.662601 6.452912 41 H 12.859397 5.808302 6.570002 6.159629 5.525935 42 H 11.905169 4.726801 3.641129 2.544268 6.711846 43 H 6.626685 5.172363 4.590710 5.262713 5.934190 44 H 11.147081 6.857673 4.779879 5.184206 7.047449 45 H 4.583095 6.842689 5.943372 7.047393 6.647474 46 H 4.597680 5.562938 4.412173 5.915217 3.817490 47 H 2.673674 8.957271 7.720346 9.090140 8.141642 48 H 2.673386 8.041531 6.636278 8.266496 6.066388 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671953 2.394815 0.000000 40 H 4.961527 6.181012 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731748 2.501129 4.303173 42 H 6.195798 7.016031 4.496750 5.225015 4.233960 43 H 6.849209 5.674941 6.556677 8.261196 9.375899 44 H 7.091620 8.242643 3.648088 4.460367 6.723918 45 H 7.970082 6.712313 7.409551 9.223197 11.207069 46 H 5.513640 4.974560 4.242439 5.853889 9.416086 47 H 9.700355 8.515562 8.757394 10.637764 13.290269 48 H 7.821841 7.237793 6.324299 7.910281 11.839775 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432907 7.586891 0.000000 44 H 5.409549 4.166842 9.274839 0.000000 45 H 11.589674 9.337631 2.281350 10.236769 0.000000 46 H 8.334575 7.935105 4.777517 7.400558 4.298856 47 H 13.105029 11.246255 4.716268 11.429175 2.459481 48 H 10.351816 10.135694 6.332056 8.995359 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937225472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394628853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3074 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001254 -0.000001732 -0.000001359 2 9 0.000000838 -0.000001201 0.000001035 3 9 -0.000000619 0.000000889 0.000002685 4 8 -0.000000529 0.000000741 0.000000648 5 7 0.000000412 -0.000000572 0.000002324 6 7 0.000000128 -0.000000169 -0.000001378 7 7 -0.000000181 0.000000210 0.000002678 8 7 0.000000269 -0.000000520 0.000004079 9 7 -0.000000823 0.000001213 -0.000003380 10 6 -0.000000033 0.000000075 0.000000524 11 6 0.000000148 -0.000000224 -0.000000631 12 6 0.000000492 -0.000000713 0.000001203 13 6 -0.000000221 0.000000255 0.000001155 14 6 -0.000000381 0.000000550 -0.000001289 15 6 0.000000468 -0.000000608 -0.000001139 16 6 0.000000203 -0.000000358 0.000001291 17 6 -0.000000813 0.000001112 0.000001483 18 6 0.000000504 -0.000000713 -0.000001835 19 6 0.000000177 -0.000000177 0.000001913 20 6 -0.000000952 0.000001346 0.000001998 21 6 0.000000532 -0.000000847 0.000003120 22 6 0.000001153 -0.000001550 -0.000001933 23 6 -0.000000618 0.000000682 0.000002128 24 6 0.000000244 -0.000000303 -0.000002151 25 6 -0.000000217 0.000000220 0.000003696 26 6 0.000000596 -0.000000751 -0.000002762 27 6 -0.000000366 0.000000579 -0.000001987 28 6 0.000000298 -0.000000399 -0.000003014 29 6 -0.000000721 0.000000939 -0.000002217 30 6 -0.000000308 0.000000502 -0.000002833 31 6 -0.000000520 0.000000901 -0.000003127 32 1 0.000000547 -0.000000739 -0.000000582 33 1 0.000000561 -0.000000812 0.000000881 34 1 0.000000938 -0.000001339 0.000001097 35 1 -0.000000737 0.000001064 -0.000001306 36 1 -0.000000575 0.000000842 -0.000000878 37 1 -0.000000224 0.000000360 -0.000002070 38 1 -0.000000624 0.000000810 0.000001277 39 1 -0.000001165 0.000001612 0.000001332 40 1 0.000000436 -0.000000681 0.000001979 41 1 -0.000001464 0.000002002 0.000002256 42 1 0.000001044 -0.000001505 0.000003072 43 1 0.000001520 -0.000002115 -0.000002198 44 1 -0.000000575 0.000000715 0.000004222 45 1 0.000001071 -0.000001404 -0.000003038 46 1 -0.000000629 0.000000916 -0.000001422 47 1 0.000000590 -0.000000732 -0.000003554 48 1 -0.000001130 0.000001628 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000025 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 18 19 66 DE= -2.77D-11 DEPred=-7.90D-12 R= 3.51D+00 Trust test= 3.51D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00229 0.00351 0.00371 0.00643 Eigenvalues --- 0.00702 0.01015 0.01246 0.01461 0.01538 Eigenvalues --- 0.01818 0.01900 0.01929 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02178 Eigenvalues --- 0.02184 0.02197 0.02208 0.02221 0.02225 Eigenvalues --- 0.02245 0.02254 0.02264 0.02268 0.02434 Eigenvalues --- 0.02479 0.02511 0.02782 0.03343 0.04063 Eigenvalues --- 0.04894 0.05135 0.05396 0.05625 0.05652 Eigenvalues --- 0.05680 0.05928 0.06210 0.06705 0.06886 Eigenvalues --- 0.07854 0.08529 0.08615 0.09193 0.12564 Eigenvalues --- 0.14180 0.14896 0.15595 0.15964 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16019 Eigenvalues --- 0.16072 0.16116 0.16270 0.16348 0.17209 Eigenvalues --- 0.17692 0.20110 0.20642 0.21697 0.22028 Eigenvalues --- 0.22512 0.22754 0.23153 0.23942 0.24196 Eigenvalues --- 0.24415 0.24724 0.24955 0.25003 0.25166 Eigenvalues --- 0.25303 0.25846 0.25897 0.26469 0.27395 Eigenvalues --- 0.28053 0.28721 0.30746 0.31868 0.32181 Eigenvalues --- 0.32891 0.33682 0.34240 0.34452 0.34459 Eigenvalues --- 0.34588 0.34640 0.34892 0.35235 0.35342 Eigenvalues --- 0.35369 0.35405 0.35465 0.35554 0.35569 Eigenvalues --- 0.35703 0.35925 0.35981 0.36159 0.36254 Eigenvalues --- 0.37145 0.41155 0.41902 0.42352 0.42492 Eigenvalues --- 0.43205 0.44651 0.44952 0.45568 0.46049 Eigenvalues --- 0.46558 0.46773 0.47332 0.47483 0.47796 Eigenvalues --- 0.49059 0.49257 0.49767 0.49872 0.52277 Eigenvalues --- 0.52968 0.53822 0.55205 0.56552 0.61198 Eigenvalues --- 0.63263 0.67044 1.26505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.67824166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41227 0.58773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 0.00000 2.65020 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.111187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633124 2.627137 2 9 0 -3.562615 -1.017882 1.751503 3 9 0 -6.953656 -0.906177 -1.480699 4 8 0 -0.769904 0.275554 -1.203631 5 7 0 -2.138743 1.986179 0.763992 6 7 0 1.556314 -1.068446 0.257635 7 7 0 -1.855254 2.696683 -0.349367 8 7 0 -3.726381 3.486130 0.631537 9 7 0 8.613568 0.928103 -1.745830 10 6 0 -1.497813 -0.216165 -0.101791 11 6 0 -0.873093 -1.582564 0.305070 12 6 0 -1.381772 0.793727 1.068040 13 6 0 -2.971743 -0.418642 -0.466323 14 6 0 -0.802279 -2.536248 -0.888869 15 6 0 0.489297 -1.406005 0.914281 16 6 0 -3.934333 -0.803304 0.467790 17 6 0 -3.417791 -0.208299 -1.772192 18 6 0 2.655889 -0.964238 1.077972 19 6 0 -5.274496 -0.973792 0.158917 20 6 0 -4.752358 -0.368210 -2.134178 21 6 0 -3.260870 2.458878 1.325300 22 6 0 2.411824 -1.233731 2.402342 23 6 0 -5.660373 -0.748564 -1.155945 24 6 0 3.943021 -0.572128 0.491624 25 6 0 -2.836143 3.584627 -0.383372 26 6 0 5.139553 -0.645131 1.221761 27 6 0 3.982845 -0.109146 -0.832836 28 6 0 6.342448 -0.258828 0.652500 29 6 0 5.180360 0.278316 -1.413940 30 6 0 6.367811 0.206438 -0.671250 31 6 0 7.605532 0.604006 -1.263513 32 1 0 -1.531105 -2.008903 1.069148 33 1 0 -0.331252 1.063729 1.198442 34 1 0 -1.765291 0.383513 2.000836 35 1 0 -0.133752 -2.135245 -1.652110 36 1 0 -1.794009 -2.674817 -1.327439 37 1 0 -0.424514 -3.511291 -0.570395 38 1 0 -0.985363 1.225220 -1.278100 39 1 0 -2.686366 0.082957 -2.517841 40 1 0 -5.988726 -1.269221 0.918748 41 1 0 -5.088822 -0.202973 -3.151950 42 1 0 -3.686948 2.036001 2.224019 43 1 0 3.095116 -1.209380 3.239905 44 1 0 -2.900653 4.328058 -1.165787 45 1 0 5.137212 -1.017674 2.241100 46 1 0 3.057371 -0.055780 -1.396095 47 1 0 7.264103 -0.319633 1.222217 48 1 0 5.203997 0.638240 -2.437588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545745 4.266735 6.301749 0.000000 5 N 4.998351 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332694 8.687216 3.058256 4.820848 7 N 5.869882 4.596382 6.344622 2.787403 1.350834 8 N 7.094540 4.644057 5.845443 4.734595 2.188148 9 N 9.345254 12.817083 15.677160 9.421749 11.091930 10 C 3.815815 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593755 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952736 4.110530 6.391152 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255103 9.944522 4.298704 5.638443 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883939 3.515759 5.730087 4.167411 1.340777 22 C 1.712540 6.013660 10.143841 5.040276 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623684 11.078773 5.079776 6.603557 25 C 7.016618 5.125285 6.190748 3.986494 2.087547 26 C 4.702805 8.726242 12.394238 6.453827 7.752866 27 C 4.966828 8.027364 10.984628 4.782689 6.664390 28 C 6.077176 9.994710 13.481690 7.369962 8.774000 29 C 6.285541 9.388278 12.191876 5.953981 7.824925 30 C 6.759532 10.294759 13.392334 7.157876 8.808454 31 C 8.184086 11.681111 14.638913 8.382088 10.048486 32 H 2.797449 2.361093 6.092764 3.311147 4.052532 33 H 3.241734 3.883386 7.410436 2.565851 2.075255 34 H 3.293176 2.292695 6.379931 3.357240 2.058589 35 H 4.400682 4.958849 6.931889 2.533333 5.181088 36 H 4.822416 3.918327 5.456513 3.125509 5.120333 37 H 3.893449 4.632060 7.088368 3.854928 5.911120 38 H 5.145232 4.566424 6.340696 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762140 5.369354 42 H 5.780648 3.092723 5.749150 4.832918 2.128638 43 H 2.449417 6.824763 11.106478 6.073584 6.613246 44 H 7.958339 6.125998 6.627460 4.578680 3.128731 45 H 4.435367 8.713592 12.651217 6.959356 8.009026 46 H 4.893291 7.393053 10.047438 3.846409 5.986249 47 H 6.780830 10.862113 14.484283 8.413338 9.692277 48 H 7.109437 9.856201 12.292656 6.110785 8.122985 6 7 8 9 10 6 N 0.000000 7 N 5.116976 0.000000 8 N 6.985043 2.255330 0.000000 9 N 7.602955 10.708604 12.824574 0.000000 10 C 3.191122 2.945122 4.383066 10.307873 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571665 2.419601 3.596771 10.384736 1.549791 13 C 4.631378 3.311416 4.125774 11.733299 1.531780 14 C 3.005308 5.365015 6.865205 10.069473 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152135 4.297592 12.858760 2.570172 17 C 5.440751 3.592336 4.418365 12.084937 2.544919 18 C 1.375819 5.982479 7.793487 6.859209 4.382317 19 C 6.832179 5.042020 4.744569 14.146504 3.860738 20 C 6.783100 4.579556 4.853632 13.434256 3.840023 21 C 6.065244 2.199277 1.324105 12.360315 3.507252 22 C 2.314948 6.420905 7.942947 7.768042 4.753040 23 C 7.360781 5.196078 4.986787 14.384178 4.326846 24 C 2.448970 6.709127 8.678062 5.391744 5.484663 25 C 6.430837 1.323535 1.353612 11.832553 4.039361 26 C 3.734747 7.909709 9.799003 4.832229 6.781625 27 C 2.827975 6.495369 8.631487 4.832498 5.530235 28 C 4.870162 8.771608 10.742740 3.509812 7.876577 29 C 4.212083 7.515429 9.685250 3.509885 6.823800 30 C 5.063464 8.597891 10.693285 2.592093 7.897527 31 C 6.457866 9.732493 11.845256 1.163531 9.213749 32 H 3.327937 4.925423 5.933474 10.929981 2.141521 33 H 2.999032 2.717506 4.209074 9.417905 2.165549 34 H 4.022436 3.298834 3.917536 11.047841 2.202771 35 H 2.764328 5.292281 7.051374 9.268683 2.819046 36 H 4.039499 5.460164 6.747512 11.021512 2.763135 37 H 3.252200 6.374544 7.830125 10.137889 3.497058 38 H 3.752267 1.945369 4.033808 9.614912 1.929741 39 H 5.198974 3.496368 4.752031 11.357763 2.709138 40 H 7.576609 5.867035 5.273903 15.005172 4.724270 41 H 7.518786 5.168988 5.457151 13.820709 4.711580 42 H 6.402816 3.227060 2.154165 12.972657 3.908191 43 H 3.358825 7.255782 8.682409 7.738197 5.766144 44 H 7.142334 2.102566 2.149661 12.019709 4.873398 45 H 4.093842 8.330759 10.071654 5.636196 7.082028 46 H 2.452242 5.727615 7.916799 5.653465 4.738212 47 H 5.836951 9.732970 11.645748 3.491018 8.861990 48 H 4.845885 7.644009 9.863146 3.491092 7.148442 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403776 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829124 20 C 4.740600 4.792197 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527317 6.982491 5.318026 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679942 8.288188 6.583043 4.722113 27 C 5.200571 5.762606 6.971114 5.365760 4.115719 28 C 7.344183 7.806671 9.382509 7.655690 5.970253 29 C 6.562177 7.034731 8.236536 6.632454 5.501238 30 C 7.522262 7.964049 9.362692 7.679836 6.298477 31 C 8.895428 9.286752 10.656457 8.982920 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745377 1.088793 2.861093 4.219335 3.076709 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636672 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568109 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339644 6.866905 8.569955 6.883337 4.849161 46 H 4.546822 5.147778 6.111168 4.615940 3.708902 47 H 8.285536 8.718629 10.374657 8.627664 6.868262 48 H 7.027459 7.462302 8.476180 6.967874 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090589 6.840098 4.147091 4.710091 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602656 4.080861 7.279432 5.197964 4.728861 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053272 7.460673 2.478545 9.350377 8.835405 28 C 10.292852 10.057035 3.777479 11.649385 11.439942 29 C 9.369548 8.619358 3.758526 10.646392 9.979761 30 C 10.413989 9.856069 4.267157 11.731387 11.230697 31 C 11.753570 11.064910 5.695692 13.054037 12.426613 32 H 2.755105 3.856808 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612502 5.446813 5.718653 34 H 2.909211 4.161339 4.713273 4.189208 5.156162 35 H 4.551094 3.809521 4.075132 5.572795 4.968534 36 H 3.362499 2.986333 5.339820 4.149281 3.837069 37 H 4.553005 4.616684 4.323595 5.522058 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591190 7.109602 3.980428 5.090109 43 H 7.567210 8.278964 2.219678 8.921793 9.548361 44 H 5.483425 4.605833 7.994874 5.958154 5.140188 45 H 9.245729 9.484180 2.740928 10.617960 10.833673 46 H 7.274393 6.487868 2.665989 8.525305 7.850749 47 H 11.234236 11.094220 4.655314 12.600594 12.476501 48 H 9.696822 8.688763 4.628169 10.915095 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711887 8.834997 0.000000 24 C 7.859902 2.536360 9.745296 0.000000 25 C 2.089800 7.649703 5.229693 8.000082 0.000000 26 C 8.956155 3.029971 11.059050 1.403609 9.169463 27 C 7.982714 3.768180 9.669794 1.403615 7.768178 28 C 10.003115 4.411596 12.148170 2.425137 10.004585 29 C 9.138526 4.951271 10.892316 2.425992 8.732588 30 C 10.088172 5.212570 12.075768 2.799652 9.808558 31 C 11.323480 6.617429 13.335114 4.228213 10.894372 32 H 4.797788 4.233791 4.856990 5.688929 5.924569 33 H 3.247337 3.775204 6.101400 4.630878 3.889929 34 H 2.645799 4.497218 5.139896 5.981287 4.132591 35 H 6.304745 4.871474 5.719494 4.864052 6.452097 36 H 5.961840 5.803191 4.323035 6.375249 6.415446 37 H 6.876154 4.697793 5.948929 5.370467 7.496865 38 H 3.671177 5.579693 5.076068 5.536367 3.129334 39 H 4.554645 7.206484 3.375042 7.309910 4.103667 40 H 4.637370 8.530625 2.164082 9.965338 5.932464 41 H 5.520202 9.390012 2.146713 9.746081 5.204373 42 H 1.080769 6.922281 4.803370 8.247421 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478647 5.778256 8.578736 1.081214 45 H 9.135255 2.738689 11.322552 2.164548 9.573057 46 H 7.324594 4.028949 8.748525 2.148134 7.000835 47 H 10.886037 5.076699 13.148449 3.409854 10.946969 48 H 9.440764 5.892828 11.027256 3.411061 8.805956 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731531 4.910516 6.825355 6.149738 7.007720 34 H 7.024381 6.427556 8.244152 7.740402 8.562637 35 H 6.187675 4.660757 7.125540 5.841386 6.979677 36 H 7.661092 6.340295 8.715451 7.574318 8.680295 37 H 6.510418 5.573892 7.606954 6.818159 7.743859 38 H 6.874745 5.163515 7.721815 6.239489 7.448178 39 H 8.704008 6.881462 9.575352 7.946203 9.241389 40 H 11.149884 10.190489 12.375364 11.514547 12.545504 41 H 11.133037 9.363879 12.047858 10.426333 11.729277 42 H 9.279015 8.530636 10.407915 9.744401 10.622055 43 H 2.927628 4.311125 4.259504 5.312227 5.292656 44 H 9.750790 8.196474 10.477624 9.042387 10.155626 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322566 3.301126 0.000000 34 H 9.925568 2.578088 1.778482 0.000000 35 H 8.218943 3.061666 4.289299 4.727586 0.000000 36 H 9.955206 2.501238 4.743043 4.520135 1.775669 37 H 9.049736 2.483911 4.905944 4.855760 1.774302 38 H 8.613338 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310104 4.507687 4.621381 3.490810 40 H 13.895146 4.521077 6.126002 4.662601 6.452909 41 H 12.859395 5.808304 6.570002 6.159629 5.525931 42 H 11.905192 4.726799 3.641129 2.544267 6.711845 43 H 6.626688 5.172364 4.590707 5.262713 5.934191 44 H 11.147109 6.857672 4.779879 5.184206 7.047449 45 H 4.583095 6.842694 5.943355 7.047382 6.647488 46 H 4.597680 5.562933 4.412221 5.915251 3.817458 47 H 2.673675 8.957273 7.720341 9.090138 8.141649 48 H 2.673386 8.041527 6.636319 8.266527 6.066363 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671952 2.394814 0.000000 40 H 4.961523 6.181010 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195795 7.016030 4.496750 5.225015 4.233959 43 H 6.849210 5.674943 6.556673 8.261193 9.375902 44 H 7.091618 8.242642 3.648089 4.460365 6.723914 45 H 7.970095 6.712334 7.409539 9.223192 11.207069 46 H 5.513615 4.974521 4.242474 5.853894 9.416094 47 H 9.700362 8.515571 8.757388 10.637760 13.290270 48 H 7.821820 7.237759 6.324329 7.910285 11.839783 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432905 7.586891 0.000000 44 H 5.409545 4.166842 9.274836 0.000000 45 H 11.589672 9.337613 2.281342 10.236747 0.000000 46 H 8.334576 7.935151 4.777522 7.400616 4.298856 47 H 13.105025 11.246249 4.716266 11.429166 2.459481 48 H 10.351815 10.135739 6.332062 8.995420 4.963529 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934932051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392335423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2654 660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2129 1058. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001236 -0.000001728 -0.000001421 2 9 0.000000835 -0.000001197 0.000001008 3 9 -0.000000658 0.000000886 0.000002677 4 8 -0.000000561 0.000000781 0.000000567 5 7 0.000000472 -0.000000499 0.000002151 6 7 0.000000162 -0.000000164 -0.000001369 7 7 -0.000000299 0.000000193 0.000002765 8 7 0.000000189 -0.000000335 0.000003987 9 7 -0.000000824 0.000001217 -0.000003369 10 6 -0.000000012 0.000000057 0.000000594 11 6 0.000000206 -0.000000222 -0.000000584 12 6 0.000000478 -0.000000694 0.000001206 13 6 -0.000000175 0.000000259 0.000001133 14 6 -0.000000381 0.000000556 -0.000001253 15 6 0.000000388 -0.000000625 -0.000001109 16 6 0.000000229 -0.000000378 0.000001401 17 6 -0.000000845 0.000001115 0.000001435 18 6 0.000000610 -0.000000681 -0.000001814 19 6 0.000000067 -0.000000170 0.000001821 20 6 -0.000000998 0.000001328 0.000002018 21 6 0.000000632 -0.000001002 0.000003220 22 6 0.000001155 -0.000001551 -0.000001972 23 6 -0.000000504 0.000000695 0.000002154 24 6 0.000000198 -0.000000303 -0.000002195 25 6 -0.000000080 0.000000116 0.000003678 26 6 0.000000517 -0.000000775 -0.000002813 27 6 -0.000000382 0.000000556 -0.000001831 28 6 0.000000316 -0.000000423 -0.000002994 29 6 -0.000000779 0.000000970 -0.000002247 30 6 -0.000000357 0.000000473 -0.000002772 31 6 -0.000000412 0.000000943 -0.000003201 32 1 0.000000524 -0.000000730 -0.000000580 33 1 0.000000542 -0.000000812 0.000000878 34 1 0.000000935 -0.000001352 0.000001109 35 1 -0.000000734 0.000001070 -0.000001316 36 1 -0.000000589 0.000000836 -0.000000894 37 1 -0.000000221 0.000000354 -0.000002077 38 1 -0.000000596 0.000000800 0.000001291 39 1 -0.000001159 0.000001606 0.000001335 40 1 0.000000453 -0.000000676 0.000001991 41 1 -0.000001449 0.000001997 0.000002275 42 1 0.000000992 -0.000001525 0.000003132 43 1 0.000001528 -0.000002107 -0.000002206 44 1 -0.000000594 0.000000728 0.000004223 45 1 0.000001076 -0.000001439 -0.000003036 46 1 -0.000000623 0.000000944 -0.000001434 47 1 0.000000606 -0.000000748 -0.000003568 48 1 -0.000001118 0.000001656 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000028 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 DE= 3.91D-11 DEPred=-1.11D-11 R=-3.52D+00 Trust test=-3.52D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00261 0.00328 0.00370 0.00636 Eigenvalues --- 0.00703 0.01010 0.01208 0.01465 0.01537 Eigenvalues --- 0.01818 0.01899 0.01926 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02164 0.02169 0.02176 Eigenvalues --- 0.02183 0.02197 0.02208 0.02221 0.02223 Eigenvalues --- 0.02245 0.02254 0.02263 0.02268 0.02435 Eigenvalues --- 0.02478 0.02511 0.02782 0.03350 0.04054 Eigenvalues --- 0.04893 0.05108 0.05376 0.05622 0.05652 Eigenvalues --- 0.05681 0.05931 0.06207 0.06699 0.06899 Eigenvalues --- 0.07856 0.08505 0.08618 0.09188 0.12484 Eigenvalues --- 0.13850 0.14866 0.15542 0.15962 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16020 Eigenvalues --- 0.16066 0.16116 0.16243 0.16348 0.17212 Eigenvalues --- 0.17662 0.20121 0.20626 0.21616 0.22009 Eigenvalues --- 0.22482 0.22749 0.23090 0.23916 0.24192 Eigenvalues --- 0.24379 0.24718 0.24954 0.25005 0.25165 Eigenvalues --- 0.25302 0.25831 0.25878 0.26447 0.27380 Eigenvalues --- 0.28068 0.28723 0.30746 0.31826 0.32108 Eigenvalues --- 0.32857 0.33664 0.34238 0.34449 0.34453 Eigenvalues --- 0.34574 0.34628 0.34898 0.35196 0.35342 Eigenvalues --- 0.35368 0.35394 0.35462 0.35553 0.35559 Eigenvalues --- 0.35701 0.35918 0.35979 0.36126 0.36244 Eigenvalues --- 0.37127 0.41031 0.41879 0.42257 0.42415 Eigenvalues --- 0.43207 0.44602 0.44918 0.45506 0.46014 Eigenvalues --- 0.46557 0.46645 0.47234 0.47456 0.47765 Eigenvalues --- 0.48841 0.49194 0.49707 0.49766 0.52283 Eigenvalues --- 0.52848 0.53776 0.55010 0.56522 0.61128 Eigenvalues --- 0.63244 0.66915 1.26457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-9.01845737D-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= 1.51820047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 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D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.326236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633132 2.627139 2 9 0 -3.562612 -1.017871 1.751509 3 9 0 -6.953660 -0.906178 -1.480686 4 8 0 -0.769905 0.275541 -1.203639 5 7 0 -2.138733 1.986181 0.763978 6 7 0 1.556311 -1.068448 0.257638 7 7 0 -1.855243 2.696678 -0.349386 8 7 0 -3.726366 3.486137 0.631516 9 7 0 8.613560 0.928131 -1.745819 10 6 0 -1.497813 -0.216170 -0.101794 11 6 0 -0.873096 -1.582569 0.305074 12 6 0 -1.381766 0.793728 1.068031 13 6 0 -2.971744 -0.418645 -0.466321 14 6 0 -0.802284 -2.536259 -0.888861 15 6 0 0.489295 -1.406009 0.914284 16 6 0 -3.934332 -0.803300 0.467796 17 6 0 -3.417794 -0.208310 -1.772191 18 6 0 2.655887 -0.964242 1.077974 19 6 0 -5.274497 -0.973787 0.158927 20 6 0 -4.752363 -0.368220 -2.134173 21 6 0 -3.260859 2.458887 1.325284 22 6 0 2.411825 -1.233739 2.402343 23 6 0 -5.660376 -0.748566 -1.155936 24 6 0 3.943018 -0.572128 0.491627 25 6 0 -2.836130 3.584626 -0.383395 26 6 0 5.139556 -0.645171 1.221749 27 6 0 3.982835 -0.109101 -0.832819 28 6 0 6.342450 -0.258861 0.652491 29 6 0 5.180348 0.278369 -1.413919 30 6 0 6.367806 0.206452 -0.671243 31 6 0 7.605525 0.604027 -1.263504 32 1 0 -1.531108 -2.008902 1.069154 33 1 0 -0.331245 1.063728 1.198430 34 1 0 -1.765285 0.383521 2.000830 35 1 0 -0.133755 -2.135261 -1.652103 36 1 0 -1.794013 -2.674827 -1.327430 37 1 0 -0.424521 -3.511301 -0.570382 38 1 0 -0.985360 1.225208 -1.278112 39 1 0 -2.686370 0.082940 -2.517843 40 1 0 -5.988726 -1.269209 0.918761 41 1 0 -5.088828 -0.202988 -3.151945 42 1 0 -3.686937 2.036017 2.224005 43 1 0 3.095117 -1.209387 3.239905 44 1 0 -2.900637 4.328053 -1.165814 45 1 0 5.137220 -1.017752 2.241074 46 1 0 3.057356 -0.055704 -1.396067 47 1 0 7.264109 -0.319697 1.222196 48 1 0 5.203980 0.638329 -2.437555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545751 4.266735 6.301749 0.000000 5 N 4.998360 3.467993 6.048783 2.944740 0.000000 6 N 2.562173 5.332690 8.687215 3.058254 4.820839 7 N 5.869890 4.596384 6.344625 2.787403 1.350834 8 N 7.094548 4.644060 5.845447 4.734594 2.188148 9 N 9.345253 12.817075 15.677160 9.421744 11.091906 10 C 3.815820 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105569 6.373359 2.395711 3.814237 12 C 3.593763 2.916355 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952732 4.110531 6.391154 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983084 4.293725 16 C 5.234938 1.353564 3.594927 3.737806 3.330631 17 C 6.233202 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255099 9.944522 4.298706 5.638437 19 C 6.554623 2.338549 2.347869 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883947 3.515761 5.730089 4.167410 1.340777 22 C 1.712540 6.013658 10.143841 5.040281 5.810310 23 C 7.505852 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623679 11.078772 5.079775 6.603546 25 C 7.016627 5.125287 6.190753 3.986493 2.087547 26 C 4.702805 8.726241 12.394239 6.453832 7.752874 27 C 4.966826 8.027352 10.984625 4.782677 6.664350 28 C 6.077176 9.994708 13.481691 7.369966 8.774002 29 C 6.285539 9.388266 12.191873 5.953969 7.824884 30 C 6.759531 10.294751 13.392333 7.157872 8.808434 31 C 8.184085 11.681103 14.638913 8.382084 10.048463 32 H 2.797448 2.361093 6.092762 3.311147 4.052533 33 H 3.241743 3.883386 7.410437 2.565852 2.075255 34 H 3.293183 2.292694 6.379931 3.357240 2.058589 35 H 4.400678 4.958850 6.931892 2.533332 5.181087 36 H 4.822413 3.918330 5.456515 3.125506 5.120333 37 H 3.893442 4.632061 7.088369 3.854928 5.911120 38 H 5.145239 4.566425 6.340697 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331751 3.833090 40 H 6.972798 2.577337 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762140 5.369355 42 H 5.780656 3.092724 5.749150 4.832918 2.128638 43 H 2.449418 6.824761 11.106477 6.073590 6.613249 44 H 7.958347 6.126001 6.627467 4.578679 3.128731 45 H 4.435367 8.713596 12.651218 6.959366 8.009053 46 H 4.893289 7.393036 10.047433 3.846386 5.986187 47 H 6.780830 10.862114 14.484285 8.413345 9.692290 48 H 7.109435 9.856186 12.292653 6.110767 8.122928 6 7 8 9 10 6 N 0.000000 7 N 5.116967 0.000000 8 N 6.985035 2.255330 0.000000 9 N 7.602955 10.708577 12.824543 0.000000 10 C 3.191119 2.945122 4.383066 10.307866 0.000000 11 C 2.483664 4.439019 5.825761 10.025289 1.556553 12 C 3.571657 2.419601 3.596771 10.384718 1.549791 13 C 4.631376 3.311418 4.125776 11.733295 1.531780 14 C 3.005311 5.365015 6.865206 10.069483 2.546771 15 C 1.297557 4.891397 6.464120 8.861605 2.529175 16 C 5.501058 4.152138 4.297595 12.858754 2.570172 17 C 5.440750 3.592338 4.418366 12.084936 2.544919 18 C 1.375819 5.982474 7.793482 6.859209 4.382315 19 C 6.832177 5.042022 4.744573 14.146500 3.860738 20 C 6.783100 4.579559 4.853634 13.434256 3.840023 21 C 6.065236 2.199277 1.324105 12.360288 3.507252 22 C 2.314948 6.420908 7.942949 7.768040 4.753042 23 C 7.360781 5.196082 4.986791 14.384177 4.326846 24 C 2.448970 6.709115 8.678049 5.391744 5.484660 25 C 6.430828 1.323535 1.353612 11.832521 4.039361 26 C 3.734745 7.909718 9.799013 4.832230 6.781628 27 C 2.827978 6.495326 8.631442 4.832498 5.530222 28 C 4.870161 8.771610 10.742742 3.509812 7.876578 29 C 4.212086 7.515384 9.685202 3.509885 6.823788 30 C 5.063464 8.597869 10.693260 2.592093 7.897521 31 C 6.457866 9.732468 11.845228 1.163531 9.213743 32 H 3.327938 4.925424 5.933476 10.929983 2.141521 33 H 2.999022 2.717505 4.209074 9.417884 2.165549 34 H 4.022429 3.298834 3.917536 11.047823 2.202771 35 H 2.764330 5.292280 7.051374 9.268693 2.819046 36 H 4.039501 5.460164 6.747513 11.021522 2.763134 37 H 3.252205 6.374544 7.830126 10.137905 3.497058 38 H 3.752263 1.945367 4.033806 9.614899 1.929741 39 H 5.198974 3.496370 4.752031 11.357763 2.709138 40 H 7.576607 5.867038 5.273907 15.005167 4.724270 41 H 7.518786 5.168992 5.457154 13.820711 4.711580 42 H 6.402808 3.227060 2.154165 12.972631 3.908191 43 H 3.358825 7.255786 8.682412 7.738194 5.766146 44 H 7.142326 2.102566 2.149661 12.019676 4.873399 45 H 4.093837 8.330787 10.071686 5.636197 7.082035 46 H 2.452249 5.727546 7.916730 5.653465 4.738191 47 H 5.836948 9.732984 11.645764 3.491018 8.861995 48 H 4.845889 7.643944 9.863077 3.491092 7.148424 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560773 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403772 5.861123 4.277689 2.217222 19 C 4.445706 4.370804 2.449854 4.851790 5.829123 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991537 5.400926 22 C 3.912917 4.503592 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183458 6.522001 24 C 4.924504 5.527308 6.982489 5.318030 3.578016 25 C 5.570223 3.465677 4.006426 6.469718 6.135866 26 C 6.153941 6.679948 8.288190 6.583035 4.722111 27 C 5.200574 5.762575 6.971105 5.365780 4.115720 28 C 7.344181 7.806672 9.382509 7.655686 5.970251 29 C 6.562180 7.034701 8.236527 6.632473 5.501240 30 C 7.522263 7.964034 9.362688 7.679844 6.298477 31 C 8.895429 9.286735 10.656453 8.982929 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745378 1.088794 2.861093 4.219336 3.076708 35 H 2.163939 4.187557 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703142 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614356 4.907272 40 H 5.161829 5.049957 3.426965 5.636674 6.479467 41 H 5.623755 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862407 3.711432 6.238338 5.568108 43 H 4.949668 5.363953 7.153195 5.830697 3.498211 44 H 6.419492 4.448425 4.798488 7.183213 6.978388 45 H 6.339638 6.866926 8.569960 6.883317 4.849157 46 H 4.546828 5.147730 6.111154 4.615975 3.708905 47 H 8.285533 8.718638 10.374661 8.627653 6.868260 48 H 7.027464 7.462260 8.476168 6.967902 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751628 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090589 6.840092 4.147093 4.710091 22 C 6.648418 7.243113 1.373371 8.011243 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232258 9.085485 25 C 4.602659 4.080863 7.279426 5.197968 4.728864 26 C 9.106531 9.076495 2.508204 10.473303 10.449353 27 C 8.053263 7.460668 2.478545 9.350370 8.835403 28 C 10.292851 10.057037 3.777478 11.649385 11.439944 29 C 9.369539 8.619354 3.758526 10.646386 9.979759 30 C 10.413984 9.856068 4.267156 11.731383 11.230697 31 C 11.753565 11.064909 5.695692 13.054033 12.426614 32 H 2.755103 3.856806 4.315359 3.989102 4.830075 33 H 4.123331 4.468719 3.612496 5.446813 5.718653 34 H 2.909211 4.161338 4.713268 4.189208 5.156161 35 H 4.551097 3.809524 4.075133 5.572798 4.968537 36 H 3.362501 2.986332 5.339821 4.149284 3.837069 37 H 4.553006 4.616685 4.323598 5.522059 5.572667 38 H 3.982396 2.866325 4.858345 5.029647 4.178775 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347715 4.591190 7.109597 3.980429 5.090108 43 H 7.567209 8.278966 2.219677 8.921792 9.548362 44 H 5.483429 4.605836 7.994869 5.958158 5.140193 45 H 9.245733 9.484184 2.740926 10.617962 10.833675 46 H 7.274379 6.487860 2.665989 8.525295 7.850743 47 H 11.234238 11.094224 4.655314 12.600596 12.476505 48 H 9.696809 8.688756 4.628169 10.915086 10.011690 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711888 8.834996 0.000000 24 C 7.859890 2.536359 9.745295 0.000000 25 C 2.089800 7.649705 5.229697 8.000069 0.000000 26 C 8.956164 3.029972 11.059051 1.403609 9.169473 27 C 7.982673 3.768176 9.669790 1.403615 7.768132 28 C 10.003117 4.411597 12.148171 2.425137 10.004587 29 C 9.138483 4.951268 10.892312 2.425992 8.732539 30 C 10.088150 5.212568 12.075767 2.799652 9.808534 31 C 11.323455 6.617427 13.335112 4.228213 10.894343 32 H 4.797789 4.233791 4.856987 5.688929 5.924570 33 H 3.247337 3.775207 6.101400 4.630866 3.889929 34 H 2.645799 4.497219 5.139896 5.981277 4.132591 35 H 6.304745 4.871473 5.719497 4.864056 6.452096 36 H 5.961841 5.803190 4.323038 6.375252 6.415447 37 H 6.876155 4.697790 5.948929 5.370474 7.496865 38 H 3.671176 5.579698 5.076069 5.536362 3.129332 39 H 4.554645 7.206487 3.375042 7.309911 4.103669 40 H 4.637372 8.530622 2.164082 9.965335 5.932469 41 H 5.520203 9.390013 2.146713 9.746082 5.204377 42 H 1.080769 6.922283 4.803370 8.247410 3.149698 43 H 7.584223 1.081200 9.807876 2.945856 8.443373 44 H 3.135141 8.478650 5.778262 8.578723 1.081214 45 H 9.135284 2.738693 11.322554 2.164547 9.573088 46 H 7.324532 4.028945 8.748518 2.148134 7.000763 47 H 10.886051 5.076700 13.148451 3.409854 10.946985 48 H 9.440704 5.892824 11.027251 3.411061 8.805884 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810346 6.134355 8.076457 7.512716 8.386275 33 H 5.731539 4.910477 6.825357 6.149701 7.007701 34 H 7.024386 6.427528 8.244151 7.740374 8.562622 35 H 6.187666 4.660779 7.125536 5.841407 6.979685 36 H 7.661084 6.340313 8.715447 7.574336 8.680302 37 H 6.510406 5.573923 7.606949 6.818189 7.743872 38 H 6.874752 5.163490 7.721819 6.239464 7.448168 39 H 8.704011 6.881459 9.575355 7.946200 9.241390 40 H 11.149883 10.190481 12.375363 11.514539 12.545500 41 H 11.133039 9.363879 12.047861 10.426333 11.729279 42 H 9.279023 8.530598 10.407916 9.744361 10.622035 43 H 2.927631 4.311119 4.259505 5.312221 5.292653 44 H 9.750800 8.196426 10.477627 9.042335 10.155600 45 H 1.085285 3.406915 2.133563 3.878242 3.390370 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322546 3.301126 0.000000 34 H 9.925552 2.578089 1.778482 0.000000 35 H 8.218952 3.061666 4.289297 4.727586 0.000000 36 H 9.955215 2.501238 4.743042 4.520136 1.775669 37 H 9.049750 2.483911 4.905943 4.855761 1.774303 38 H 8.613327 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310102 4.507687 4.621380 3.490812 40 H 13.895142 4.521075 6.126002 4.662601 6.452912 41 H 12.859397 5.808302 6.570002 6.159629 5.525934 42 H 11.905168 4.726801 3.641129 2.544268 6.711846 43 H 6.626684 5.172364 4.590711 5.262715 5.934189 44 H 11.147078 6.857673 4.779879 5.184206 7.047449 45 H 4.583095 6.842688 5.943380 7.047400 6.647468 46 H 4.597680 5.562940 4.412161 5.915209 3.817499 47 H 2.673675 8.957270 7.720352 9.090145 8.141638 48 H 2.673386 8.041533 6.636269 8.266489 6.066395 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671952 2.394816 0.000000 40 H 4.961527 6.181011 6.006832 4.954202 0.000000 41 H 4.504958 6.274166 4.731748 2.501129 4.303173 42 H 6.195797 7.016031 4.496749 5.225014 4.233959 43 H 6.849209 5.674940 6.556678 8.261197 9.375900 44 H 7.091619 8.242642 3.648087 4.460367 6.723919 45 H 7.970076 6.712304 7.409556 9.223198 11.207070 46 H 5.513647 4.974572 4.242429 5.853887 9.416083 47 H 9.700352 8.515556 8.757398 10.637765 13.290270 48 H 7.821847 7.237802 6.324292 7.910279 11.839773 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432907 7.586894 0.000000 44 H 5.409550 4.166842 9.274840 0.000000 45 H 11.589674 9.337641 2.281353 10.236779 0.000000 46 H 8.334573 7.935094 4.777515 7.400542 4.298856 47 H 13.105029 11.246263 4.716269 11.429183 2.459482 48 H 10.351814 10.135683 6.332054 8.995343 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937412508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394815839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 4.85D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001263 -0.000001739 -0.000001336 2 9 0.000000830 -0.000001201 0.000001034 3 9 -0.000000660 0.000000886 0.000002673 4 8 -0.000000526 0.000000725 0.000000634 5 7 0.000000255 -0.000000566 0.000002474 6 7 0.000000094 -0.000000166 -0.000001396 7 7 -0.000000060 0.000000187 0.000002580 8 7 0.000000350 -0.000000645 0.000004151 9 7 -0.000000862 0.000001200 -0.000003360 10 6 -0.000000067 0.000000028 0.000000525 11 6 0.000000111 -0.000000199 -0.000000652 12 6 0.000000531 -0.000000756 0.000001189 13 6 -0.000000259 0.000000261 0.000001134 14 6 -0.000000382 0.000000546 -0.000001288 15 6 0.000000554 -0.000000592 -0.000001155 16 6 0.000000229 -0.000000342 0.000001244 17 6 -0.000000763 0.000001109 0.000001548 18 6 0.000000405 -0.000000731 -0.000001876 19 6 0.000000183 -0.000000176 0.000001923 20 6 -0.000000947 0.000001351 0.000001979 21 6 0.000000525 -0.000000799 0.000003081 22 6 0.000001135 -0.000001569 -0.000001853 23 6 -0.000000594 0.000000676 0.000002164 24 6 0.000000299 -0.000000295 -0.000002145 25 6 -0.000000334 0.000000312 0.000003711 26 6 0.000000655 -0.000000743 -0.000002763 27 6 -0.000000360 0.000000598 -0.000002028 28 6 0.000000285 -0.000000372 -0.000003086 29 6 -0.000000620 0.000000941 -0.000002185 30 6 -0.000000321 0.000000496 -0.000002828 31 6 -0.000000566 0.000000890 -0.000003108 32 1 0.000000552 -0.000000736 -0.000000574 33 1 0.000000575 -0.000000799 0.000000885 34 1 0.000000932 -0.000001334 0.000001088 35 1 -0.000000739 0.000001065 -0.000001300 36 1 -0.000000565 0.000000841 -0.000000875 37 1 -0.000000223 0.000000362 -0.000002073 38 1 -0.000000621 0.000000829 0.000001273 39 1 -0.000001170 0.000001611 0.000001334 40 1 0.000000437 -0.000000681 0.000001979 41 1 -0.000001470 0.000002004 0.000002244 42 1 0.000001076 -0.000001474 0.000003008 43 1 0.000001527 -0.000002111 -0.000002191 44 1 -0.000000563 0.000000712 0.000004213 45 1 0.000001064 -0.000001403 -0.000003031 46 1 -0.000000641 0.000000911 -0.000001429 47 1 0.000000580 -0.000000729 -0.000003554 48 1 -0.000001136 0.000001619 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000036 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 18 19 68 DE= -6.37D-12 DEPred=-5.33D-12 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00130 0.00227 0.00350 0.00369 0.00642 Eigenvalues --- 0.00701 0.01014 0.01244 0.01463 0.01539 Eigenvalues --- 0.01818 0.01901 0.01929 0.02047 0.02062 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02178 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02226 Eigenvalues --- 0.02245 0.02254 0.02264 0.02268 0.02434 Eigenvalues --- 0.02478 0.02511 0.02782 0.03347 0.04063 Eigenvalues --- 0.04895 0.05132 0.05398 0.05625 0.05653 Eigenvalues --- 0.05680 0.05930 0.06209 0.06705 0.06888 Eigenvalues --- 0.07852 0.08530 0.08624 0.09196 0.12542 Eigenvalues --- 0.14171 0.14892 0.15579 0.15965 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16008 0.16019 Eigenvalues --- 0.16064 0.16115 0.16269 0.16348 0.17210 Eigenvalues --- 0.17707 0.20121 0.20656 0.21677 0.22023 Eigenvalues --- 0.22512 0.22755 0.23151 0.23933 0.24204 Eigenvalues --- 0.24411 0.24729 0.24961 0.25003 0.25169 Eigenvalues --- 0.25312 0.25844 0.25912 0.26478 0.27394 Eigenvalues --- 0.28060 0.28707 0.30758 0.31903 0.32179 Eigenvalues --- 0.32892 0.33681 0.34234 0.34452 0.34458 Eigenvalues --- 0.34585 0.34644 0.34892 0.35238 0.35342 Eigenvalues --- 0.35370 0.35412 0.35467 0.35553 0.35570 Eigenvalues --- 0.35703 0.35923 0.35980 0.36160 0.36255 Eigenvalues --- 0.37121 0.41139 0.41870 0.42328 0.42414 Eigenvalues --- 0.43218 0.44655 0.44972 0.45565 0.46082 Eigenvalues --- 0.46562 0.46781 0.47364 0.47501 0.47783 Eigenvalues --- 0.49061 0.49272 0.49780 0.49852 0.52299 Eigenvalues --- 0.53004 0.53823 0.55228 0.56559 0.61194 Eigenvalues --- 0.63263 0.66996 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.46411071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33933 0.66067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 0.00000 -0.00000 2.65020 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 -0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 0.00000 1.90960 A14 1.91539 0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 0.00000 -0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 -0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 0.00000 1.89372 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 -0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 -0.00000 0.00000 2.15534 A42 2.13214 0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 -0.00000 0.00000 2.05809 A44 2.09293 -0.00000 -0.00000 0.00000 -0.00000 2.09293 A45 2.00213 0.00000 -0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 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2.07374 -0.00000 -0.00000 0.00000 -0.00000 2.07374 A74 2.10086 0.00000 0.00000 -0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 0.00000 2.08933 A76 2.10127 -0.00000 -0.00000 0.00000 -0.00000 2.10127 A77 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 0.00000 2.08874 A79 2.10232 -0.00000 -0.00000 0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 -0.00000 0.00000 2.09212 A81 2.09581 0.00000 -0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00514 0.00000 0.00000 -0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 -0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 -0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 -0.00000 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0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 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 0.000017 0.000004 NO Predicted change in Energy=-1.146899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633127 2.627138 2 9 0 -3.562614 -1.017878 1.751505 3 9 0 -6.953657 -0.906178 -1.480695 4 8 0 -0.769905 0.275550 -1.203633 5 7 0 -2.138740 1.986179 0.763987 6 7 0 1.556313 -1.068447 0.257636 7 7 0 -1.855251 2.696682 -0.349373 8 7 0 -3.726376 3.486132 0.631530 9 7 0 8.613566 0.928112 -1.745826 10 6 0 -1.497813 -0.216167 -0.101792 11 6 0 -0.873094 -1.582566 0.305072 12 6 0 -1.381770 0.793727 1.068037 13 6 0 -2.971744 -0.418643 -0.466322 14 6 0 -0.802281 -2.536251 -0.888866 15 6 0 0.489297 -1.406006 0.914282 16 6 0 -3.934333 -0.803303 0.467792 17 6 0 -3.417792 -0.208303 -1.772192 18 6 0 2.655889 -0.964239 1.077973 19 6 0 -5.274496 -0.973791 0.158921 20 6 0 -4.752360 -0.368213 -2.134176 21 6 0 -3.260867 2.458881 1.325295 22 6 0 2.411825 -1.233734 2.402342 23 6 0 -5.660374 -0.748565 -1.155942 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836139 3.584627 -0.383380 26 6 0 5.139554 -0.645145 1.221757 27 6 0 3.982842 -0.109131 -0.832830 28 6 0 6.342449 -0.258840 0.652497 29 6 0 5.180356 0.278334 -1.413933 30 6 0 6.367810 0.206443 -0.671248 31 6 0 7.605530 0.604013 -1.263510 32 1 0 -1.531106 -2.008902 1.069150 33 1 0 -0.331250 1.063729 1.198439 34 1 0 -1.765289 0.383515 2.000834 35 1 0 -0.133753 -2.135250 -1.652107 36 1 0 -1.794010 -2.674820 -1.327436 37 1 0 -0.424516 -3.511294 -0.570391 38 1 0 -0.985362 1.225216 -1.278104 39 1 0 -2.686367 0.082952 -2.517842 40 1 0 -5.988726 -1.269217 0.918752 41 1 0 -5.088824 -0.202978 -3.151949 42 1 0 -3.686944 2.036007 2.224014 43 1 0 3.095117 -1.209383 3.239905 44 1 0 -2.900648 4.328056 -1.165796 45 1 0 5.137215 -1.017700 2.241091 46 1 0 3.057366 -0.055754 -1.396086 47 1 0 7.264105 -0.319655 1.222210 48 1 0 5.203991 0.638270 -2.437577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998354 3.467992 6.048781 2.944740 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820845 7 N 5.869885 4.596383 6.344622 2.787403 1.350834 8 N 7.094543 4.644058 5.845445 4.734595 2.188148 9 N 9.345254 12.817081 15.677160 9.421747 11.091922 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593758 2.916355 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983083 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638441 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883942 3.515759 5.730088 4.167410 1.340777 22 C 1.712540 6.013660 10.143841 5.040278 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623682 11.078773 5.079775 6.603554 25 C 7.016621 5.125285 6.190749 3.986494 2.087547 26 C 4.702805 8.726242 12.394238 6.453828 7.752869 27 C 4.966828 8.027360 10.984627 4.782685 6.664376 28 C 6.077176 9.994710 13.481691 7.369964 8.774001 29 C 6.285540 9.388274 12.191875 5.953977 7.824911 30 C 6.759532 10.294756 13.392334 7.157875 8.808447 31 C 8.184086 11.681108 14.638913 8.382087 10.048479 32 H 2.797449 2.361093 6.092764 3.311147 4.052532 33 H 3.241737 3.883386 7.410436 2.565852 2.075255 34 H 3.293179 2.292694 6.379931 3.357240 2.058589 35 H 4.400681 4.958849 6.931890 2.533332 5.181088 36 H 4.822415 3.918328 5.456514 3.125508 5.120333 37 H 3.893447 4.632060 7.088368 3.854928 5.911120 38 H 5.145234 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833090 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780651 3.092723 5.749150 4.832918 2.128638 43 H 2.449417 6.824763 11.106478 6.073586 6.613247 44 H 7.958342 6.125999 6.627462 4.578680 3.128731 45 H 4.435367 8.713594 12.651218 6.959359 8.009035 46 H 4.893290 7.393047 10.047436 3.846401 5.986228 47 H 6.780830 10.862114 14.484283 8.413340 9.692282 48 H 7.109436 9.856196 12.292655 6.110779 8.122966 6 7 8 9 10 6 N 0.000000 7 N 5.116973 0.000000 8 N 6.985040 2.255330 0.000000 9 N 7.602955 10.708596 12.824564 0.000000 10 C 3.191121 2.945122 4.383066 10.307871 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571663 2.419601 3.596771 10.384730 1.549791 13 C 4.631377 3.311417 4.125775 11.733297 1.531780 14 C 3.005309 5.365015 6.865205 10.069476 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152136 4.297593 12.858758 2.570172 17 C 5.440750 3.592336 4.418365 12.084936 2.544919 18 C 1.375819 5.982477 7.793486 6.859209 4.382316 19 C 6.832178 5.042020 4.744570 14.146503 3.860738 20 C 6.783100 4.579557 4.853633 13.434256 3.840023 21 C 6.065242 2.199277 1.324105 12.360307 3.507252 22 C 2.314948 6.420906 7.942948 7.768042 4.753041 23 C 7.360781 5.196079 4.986789 14.384177 4.326846 24 C 2.448970 6.709124 8.678058 5.391744 5.484662 25 C 6.430834 1.323535 1.353612 11.832543 4.039361 26 C 3.734747 7.909712 9.799007 4.832230 6.781626 27 C 2.827976 6.495355 8.631472 4.832498 5.530231 28 C 4.870162 8.771609 10.742741 3.509812 7.876578 29 C 4.212084 7.515414 9.685235 3.509885 6.823796 30 C 5.063464 8.597884 10.693277 2.592093 7.897525 31 C 6.457866 9.732486 11.845247 1.163531 9.213747 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999029 2.717506 4.209075 9.417898 2.165549 34 H 4.022434 3.298834 3.917536 11.047836 2.202771 35 H 2.764328 5.292281 7.051374 9.268687 2.819046 36 H 4.039499 5.460164 6.747512 11.021515 2.763135 37 H 3.252201 6.374544 7.830125 10.137894 3.497058 38 H 3.752266 1.945368 4.033807 9.614908 1.929741 39 H 5.198974 3.496369 4.752031 11.357763 2.709138 40 H 7.576608 5.867036 5.273904 15.005171 4.724270 41 H 7.518786 5.168989 5.457152 13.820710 4.711580 42 H 6.402813 3.227060 2.154165 12.972649 3.908191 43 H 3.358825 7.255784 8.682410 7.738196 5.766144 44 H 7.142332 2.102566 2.149661 12.019699 4.873398 45 H 4.093840 8.330769 10.071665 5.636196 7.082030 46 H 2.452245 5.727592 7.916776 5.653465 4.738205 47 H 5.836950 9.732975 11.645755 3.491018 8.861992 48 H 4.845886 7.643988 9.863123 3.491092 7.148436 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403775 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503591 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527314 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153943 6.679944 8.288189 6.583040 4.722113 27 C 5.200572 5.762596 6.971111 5.365767 4.115719 28 C 7.344182 7.806672 9.382509 7.655688 5.970252 29 C 6.562178 7.034721 8.236533 6.632460 5.501239 30 C 7.522263 7.964044 9.362691 7.679839 6.298477 31 C 8.895428 9.286747 10.656456 8.982923 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617944 34 H 2.745378 1.088793 2.861093 4.219336 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479468 41 H 5.623755 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238338 5.568109 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339642 6.866913 8.569957 6.883330 4.849160 46 H 4.546824 5.147762 6.111163 4.615952 3.708903 47 H 8.285535 8.718632 10.374658 8.627660 6.868261 48 H 7.027460 7.462288 8.476176 6.967883 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090589 6.840096 4.147092 4.710091 22 C 6.648419 7.243112 1.373371 8.011244 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602657 4.080862 7.279430 5.197965 4.728862 26 C 9.106531 9.076493 2.508205 10.473303 10.449351 27 C 8.053269 7.460671 2.478545 9.350375 8.835404 28 C 10.292852 10.057035 3.777478 11.649385 11.439942 29 C 9.369545 8.619357 3.758526 10.646390 9.979760 30 C 10.413987 9.856068 4.267157 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426613 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909211 4.161339 4.713271 4.189208 5.156161 35 H 4.551095 3.809522 4.075132 5.572796 4.968535 36 H 3.362499 2.986332 5.339820 4.149282 3.837069 37 H 4.553005 4.616684 4.323596 5.522058 5.572666 38 H 3.982395 2.866324 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347715 4.591190 7.109600 3.980429 5.090109 43 H 7.567210 8.278964 2.219677 8.921793 9.548361 44 H 5.483426 4.605834 7.994873 5.958155 5.140189 45 H 9.245731 9.484181 2.740927 10.617961 10.833673 46 H 7.274388 6.487865 2.665989 8.525301 7.850747 47 H 11.234237 11.094222 4.655314 12.600595 12.476502 48 H 9.696817 8.688761 4.628169 10.915092 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711887 8.834997 0.000000 24 C 7.859899 2.536360 9.745295 0.000000 25 C 2.089800 7.649704 5.229694 8.000078 0.000000 26 C 8.956158 3.029971 11.059051 1.403609 9.169467 27 C 7.982700 3.768178 9.669793 1.403615 7.768163 28 C 10.003116 4.411596 12.148170 2.425137 10.004587 29 C 9.138512 4.951270 10.892314 2.425992 8.732572 30 C 10.088165 5.212569 12.075768 2.799652 9.808551 31 C 11.323472 6.617429 13.335113 4.228213 10.894363 32 H 4.797788 4.233791 4.856989 5.688929 5.924569 33 H 3.247337 3.775205 6.101400 4.630874 3.889929 34 H 2.645799 4.497219 5.139896 5.981284 4.132591 35 H 6.304745 4.871474 5.719495 4.864053 6.452097 36 H 5.961840 5.803191 4.323036 6.375250 6.415446 37 H 6.876155 4.697792 5.948929 5.370469 7.496865 38 H 3.671176 5.579695 5.076068 5.536365 3.129333 39 H 4.554645 7.206485 3.375042 7.309911 4.103668 40 H 4.637371 8.530624 2.164082 9.965337 5.932466 41 H 5.520202 9.390012 2.146713 9.746081 5.204374 42 H 1.080769 6.922282 4.803370 8.247418 3.149698 43 H 7.584222 1.081200 9.807877 2.945857 8.443371 44 H 3.135141 8.478649 5.778258 8.578732 1.081214 45 H 9.135266 2.738690 11.322552 2.164548 9.573068 46 H 7.324573 4.028947 8.748523 2.148134 7.000811 47 H 10.886043 5.076699 13.148450 3.409854 10.946975 48 H 9.440744 5.892827 11.027254 3.411061 8.805932 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512714 8.386275 33 H 5.731535 4.910503 6.825356 6.149726 7.007714 34 H 7.024383 6.427547 8.244152 7.740393 8.562632 35 H 6.187671 4.660764 7.125539 5.841393 6.979679 36 H 7.661089 6.340301 8.715449 7.574324 8.680297 37 H 6.510413 5.573903 7.606952 6.818169 7.743863 38 H 6.874748 5.163507 7.721817 6.239481 7.448175 39 H 8.704009 6.881461 9.575353 7.946202 9.241389 40 H 11.149883 10.190486 12.375364 11.514544 12.545503 41 H 11.133038 9.363879 12.047859 10.426333 11.729277 42 H 9.279018 8.530623 10.407916 9.744388 10.622049 43 H 2.927629 4.311123 4.259505 5.312225 5.292655 44 H 9.750794 8.196458 10.477626 9.042370 10.155618 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322560 3.301126 0.000000 34 H 9.925564 2.578088 1.778482 0.000000 35 H 8.218946 3.061666 4.289299 4.727586 0.000000 36 H 9.955209 2.501238 4.743043 4.520136 1.775669 37 H 9.049740 2.483911 4.905944 4.855760 1.774303 38 H 8.613335 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621381 3.490810 40 H 13.895145 4.521076 6.126002 4.662601 6.452910 41 H 12.859395 5.808304 6.570002 6.159629 5.525932 42 H 11.905184 4.726800 3.641129 2.544267 6.711846 43 H 6.626687 5.172364 4.590709 5.262714 5.934190 44 H 11.147099 6.857672 4.779879 5.184206 7.047449 45 H 4.583095 6.842692 5.943364 7.047389 6.647481 46 H 4.597680 5.562935 4.412201 5.915237 3.817472 47 H 2.673675 8.957272 7.720345 9.090141 8.141645 48 H 2.673386 8.041529 6.636303 8.266514 6.066374 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961524 6.181010 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731747 2.501129 4.303173 42 H 6.195796 7.016030 4.496750 5.225015 4.233959 43 H 6.849210 5.674942 6.556675 8.261194 9.375901 44 H 7.091618 8.242642 3.648088 4.460365 6.723915 45 H 7.970088 6.712324 7.409545 9.223194 11.207069 46 H 5.513626 4.974538 4.242459 5.853891 9.416090 47 H 9.700358 8.515566 8.757392 10.637762 13.290270 48 H 7.821829 7.237773 6.324317 7.910283 11.839779 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432906 7.586893 0.000000 44 H 5.409546 4.166842 9.274838 0.000000 45 H 11.589673 9.337623 2.281346 10.236759 0.000000 46 H 8.334575 7.935132 4.777520 7.400592 4.298856 47 H 13.105027 11.246255 4.716267 11.429173 2.459481 48 H 10.351815 10.135721 6.332059 8.995394 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935549696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392953057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2807 2542. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001262 -0.000001728 -0.000001392 2 9 0.000000838 -0.000001199 0.000001030 3 9 -0.000000669 0.000000886 0.000002672 4 8 -0.000000551 0.000000763 0.000000579 5 7 0.000000311 -0.000000524 0.000002350 6 7 0.000000108 -0.000000172 -0.000001417 7 7 -0.000000163 0.000000194 0.000002641 8 7 0.000000273 -0.000000508 0.000004088 9 7 -0.000000784 0.000001226 -0.000003389 10 6 -0.000000042 0.000000035 0.000000573 11 6 0.000000161 -0.000000220 -0.000000616 12 6 0.000000505 -0.000000744 0.000001194 13 6 -0.000000210 0.000000262 0.000001139 14 6 -0.000000379 0.000000563 -0.000001263 15 6 0.000000467 -0.000000603 -0.000001126 16 6 0.000000236 -0.000000355 0.000001308 17 6 -0.000000804 0.000001110 0.000001495 18 6 0.000000502 -0.000000702 -0.000001829 19 6 0.000000097 -0.000000172 0.000001850 20 6 -0.000000973 0.000001338 0.000001997 21 6 0.000000593 -0.000000901 0.000003154 22 6 0.000001129 -0.000001574 -0.000001873 23 6 -0.000000530 0.000000682 0.000002182 24 6 0.000000263 -0.000000295 -0.000002182 25 6 -0.000000199 0.000000220 0.000003681 26 6 0.000000637 -0.000000762 -0.000002781 27 6 -0.000000352 0.000000596 -0.000001949 28 6 0.000000324 -0.000000337 -0.000003218 29 6 -0.000000531 0.000000968 -0.000002142 30 6 -0.000000235 0.000000514 -0.000002838 31 6 -0.000000806 0.000000819 -0.000003012 32 1 0.000000528 -0.000000732 -0.000000572 33 1 0.000000562 -0.000000801 0.000000880 34 1 0.000000939 -0.000001340 0.000001098 35 1 -0.000000740 0.000001065 -0.000001306 36 1 -0.000000578 0.000000837 -0.000000888 37 1 -0.000000220 0.000000355 -0.000002075 38 1 -0.000000599 0.000000814 0.000001288 39 1 -0.000001166 0.000001607 0.000001333 40 1 0.000000450 -0.000000676 0.000001984 41 1 -0.000001458 0.000001999 0.000002261 42 1 0.000001037 -0.000001500 0.000003061 43 1 0.000001532 -0.000002107 -0.000002204 44 1 -0.000000578 0.000000723 0.000004213 45 1 0.000001059 -0.000001444 -0.000003029 46 1 -0.000000657 0.000000938 -0.000001430 47 1 0.000000560 -0.000000757 -0.000003566 48 1 -0.000001150 0.000001637 -0.000001954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000022 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 18 19 69 DE= 2.36D-11 DEPred=-1.15D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00157 0.00263 0.00324 0.00369 0.00636 Eigenvalues --- 0.00703 0.01010 0.01206 0.01466 0.01538 Eigenvalues --- 0.01818 0.01900 0.01926 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02163 0.02169 0.02176 Eigenvalues --- 0.02183 0.02197 0.02208 0.02221 0.02224 Eigenvalues --- 0.02245 0.02254 0.02264 0.02268 0.02435 Eigenvalues --- 0.02479 0.02511 0.02782 0.03353 0.04056 Eigenvalues --- 0.04895 0.05113 0.05376 0.05622 0.05653 Eigenvalues --- 0.05681 0.05934 0.06206 0.06699 0.06898 Eigenvalues --- 0.07857 0.08503 0.08627 0.09188 0.12458 Eigenvalues --- 0.13828 0.14848 0.15541 0.15963 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16019 Eigenvalues --- 0.16062 0.16115 0.16240 0.16346 0.17216 Eigenvalues --- 0.17666 0.20139 0.20633 0.21618 0.22003 Eigenvalues --- 0.22479 0.22751 0.23095 0.23909 0.24198 Eigenvalues --- 0.24381 0.24728 0.24951 0.25004 0.25167 Eigenvalues --- 0.25307 0.25831 0.25886 0.26442 0.27379 Eigenvalues --- 0.28064 0.28707 0.30756 0.31858 0.32120 Eigenvalues --- 0.32850 0.33653 0.34232 0.34449 0.34452 Eigenvalues --- 0.34573 0.34628 0.34897 0.35195 0.35341 Eigenvalues --- 0.35368 0.35391 0.35463 0.35553 0.35560 Eigenvalues --- 0.35703 0.35919 0.35976 0.36156 0.36245 Eigenvalues --- 0.37134 0.40864 0.41819 0.42346 0.42462 Eigenvalues --- 0.43223 0.44588 0.44942 0.45531 0.45995 Eigenvalues --- 0.46560 0.46603 0.47220 0.47454 0.47763 Eigenvalues --- 0.48812 0.49240 0.49686 0.49773 0.52292 Eigenvalues --- 0.52926 0.53797 0.55022 0.56526 0.61116 Eigenvalues --- 0.63236 0.66875 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.38050674D-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= 1.56659285D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 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0.00000 2.10888 A59 2.25273 0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 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0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 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 0.000018 0.000004 NO Predicted change in Energy=-3.030508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633133 2.627139 2 9 0 -3.562612 -1.017868 1.751510 3 9 0 -6.953660 -0.906178 -1.480685 4 8 0 -0.769905 0.275540 -1.203639 5 7 0 -2.138733 1.986181 0.763977 6 7 0 1.556311 -1.068448 0.257638 7 7 0 -1.855244 2.696678 -0.349387 8 7 0 -3.726367 3.486136 0.631515 9 7 0 8.613560 0.928131 -1.745818 10 6 0 -1.497813 -0.216170 -0.101794 11 6 0 -0.873096 -1.582568 0.305074 12 6 0 -1.381765 0.793729 1.068030 13 6 0 -2.971744 -0.418645 -0.466321 14 6 0 -0.802284 -2.536259 -0.888860 15 6 0 0.489295 -1.406008 0.914284 16 6 0 -3.934332 -0.803299 0.467797 17 6 0 -3.417794 -0.208311 -1.772191 18 6 0 2.655887 -0.964242 1.077974 19 6 0 -5.274497 -0.973785 0.158928 20 6 0 -4.752362 -0.368221 -2.134173 21 6 0 -3.260859 2.458887 1.325284 22 6 0 2.411825 -1.233739 2.402343 23 6 0 -5.660376 -0.748566 -1.155935 24 6 0 3.943018 -0.572128 0.491627 25 6 0 -2.836131 3.584625 -0.383396 26 6 0 5.139557 -0.645174 1.221748 27 6 0 3.982835 -0.109097 -0.832817 28 6 0 6.342451 -0.258864 0.652490 29 6 0 5.180348 0.278373 -1.413918 30 6 0 6.367806 0.206452 -0.671243 31 6 0 7.605525 0.604028 -1.263503 32 1 0 -1.531108 -2.008901 1.069154 33 1 0 -0.331244 1.063729 1.198429 34 1 0 -1.765283 0.383522 2.000830 35 1 0 -0.133755 -2.135262 -1.652102 36 1 0 -1.794013 -2.674827 -1.327430 37 1 0 -0.424521 -3.511301 -0.570381 38 1 0 -0.985360 1.225207 -1.278113 39 1 0 -2.686369 0.082938 -2.517844 40 1 0 -5.988726 -1.269207 0.918762 41 1 0 -5.088828 -0.202991 -3.151946 42 1 0 -3.686936 2.036017 2.224005 43 1 0 3.095118 -1.209387 3.239905 44 1 0 -2.900639 4.328051 -1.165816 45 1 0 5.137221 -1.017758 2.241072 46 1 0 3.057355 -0.055698 -1.396065 47 1 0 7.264110 -0.319703 1.222194 48 1 0 5.203979 0.638335 -2.437552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545752 4.266735 6.301749 0.000000 5 N 4.998360 3.467991 6.048782 2.944740 0.000000 6 N 2.562173 5.332690 8.687215 3.058254 4.820839 7 N 5.869892 4.596382 6.344624 2.787403 1.350834 8 N 7.094549 4.644056 5.845445 4.734594 2.188148 9 N 9.345253 12.817074 15.677160 9.421744 11.091905 10 C 3.815820 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593763 2.916354 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952732 4.110532 6.391154 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983084 4.293725 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233202 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255099 9.944521 4.298706 5.638438 19 C 6.554623 2.338549 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557800 21 C 5.883947 3.515758 5.730088 4.167410 1.340777 22 C 1.712540 6.013658 10.143841 5.040282 5.810310 23 C 7.505852 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623678 11.078772 5.079775 6.603546 25 C 7.016628 5.125284 6.190751 3.986493 2.087547 26 C 4.702805 8.726242 12.394239 6.453833 7.752876 27 C 4.966827 8.027352 10.984625 4.782676 6.664348 28 C 6.077176 9.994709 13.481691 7.369967 8.774003 29 C 6.285539 9.388265 12.191873 5.953968 7.824883 30 C 6.759531 10.294751 13.392333 7.157872 8.808433 31 C 8.184085 11.681102 14.638913 8.382084 10.048462 32 H 2.797448 2.361094 6.092762 3.311147 4.052533 33 H 3.241745 3.883386 7.410437 2.565852 2.075255 34 H 3.293183 2.292694 6.379932 3.357240 2.058589 35 H 4.400678 4.958851 6.931893 2.533332 5.181087 36 H 4.822413 3.918332 5.456515 3.125506 5.120333 37 H 3.893442 4.632062 7.088369 3.854928 5.911120 38 H 5.145240 4.566424 6.340697 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331751 3.833091 40 H 6.972798 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369355 42 H 5.780656 3.092721 5.749150 4.832918 2.128638 43 H 2.449418 6.824761 11.106477 6.073590 6.613250 44 H 7.958349 6.125998 6.627464 4.578679 3.128731 45 H 4.435367 8.713597 12.651218 6.959368 8.009056 46 H 4.893289 7.393035 10.047433 3.846384 5.986183 47 H 6.780830 10.862114 14.484285 8.413346 9.692292 48 H 7.109435 9.856185 12.292653 6.110766 8.122925 6 7 8 9 10 6 N 0.000000 7 N 5.116968 0.000000 8 N 6.985034 2.255330 0.000000 9 N 7.602955 10.708578 12.824543 0.000000 10 C 3.191119 2.945122 4.383066 10.307866 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571657 2.419601 3.596771 10.384717 1.549791 13 C 4.631376 3.311417 4.125775 11.733294 1.531780 14 C 3.005311 5.365015 6.865205 10.069483 2.546771 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501058 4.152136 4.297593 12.858754 2.570172 17 C 5.440750 3.592338 4.418366 12.084936 2.544919 18 C 1.375819 5.982475 7.793482 6.859209 4.382315 19 C 6.832177 5.042021 4.744570 14.146500 3.860738 20 C 6.783099 4.579559 4.853634 13.434256 3.840023 21 C 6.065236 2.199277 1.324105 12.360287 3.507252 22 C 2.314948 6.420909 7.942950 7.768040 4.753043 23 C 7.360780 5.196081 4.986789 14.384176 4.326846 24 C 2.448970 6.709116 8.678050 5.391744 5.484660 25 C 6.430829 1.323535 1.353612 11.832522 4.039361 26 C 3.734745 7.909721 9.799015 4.832229 6.781628 27 C 2.827978 6.495325 8.631440 4.832498 5.530222 28 C 4.870161 8.771612 10.742744 3.509812 7.876579 29 C 4.212086 7.515383 9.685201 3.509885 6.823787 30 C 5.063464 8.597870 10.693261 2.592093 7.897521 31 C 6.457866 9.732469 11.845228 1.163531 9.213743 32 H 3.327938 4.925424 5.933475 10.929983 2.141521 33 H 2.999021 2.717505 4.209075 9.417882 2.165549 34 H 4.022427 3.298834 3.917536 11.047822 2.202771 35 H 2.764330 5.292281 7.051374 9.268693 2.819046 36 H 4.039501 5.460163 6.747512 11.021522 2.763134 37 H 3.252206 6.374544 7.830125 10.137905 3.497058 38 H 3.752263 1.945368 4.033807 9.614899 1.929741 39 H 5.198974 3.496371 4.752032 11.357763 2.709138 40 H 7.576607 5.867036 5.273904 15.005167 4.724270 41 H 7.518786 5.168992 5.457154 13.820711 4.711580 42 H 6.402807 3.227060 2.154165 12.972630 3.908190 43 H 3.358825 7.255787 8.682413 7.738193 5.766146 44 H 7.142327 2.102566 2.149662 12.019678 4.873398 45 H 4.093836 8.330791 10.071690 5.636196 7.082036 46 H 2.452250 5.727543 7.916727 5.653464 4.738190 47 H 5.836948 9.732988 11.645768 3.491017 8.861995 48 H 4.845889 7.643941 9.863074 3.491092 7.148424 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827976 4.486769 17 C 3.560773 3.635430 1.395885 3.611164 4.890498 18 C 3.665163 4.403771 5.861123 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851790 5.829123 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803707 2.523871 3.402004 5.991536 5.400925 22 C 3.912917 4.503592 6.154383 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183458 6.522001 24 C 4.924504 5.527307 6.982489 5.318030 3.578016 25 C 5.570223 3.465677 4.006425 6.469717 6.135866 26 C 6.153941 6.679949 8.288190 6.583034 4.722111 27 C 5.200574 5.762573 6.971105 5.365781 4.115721 28 C 7.344181 7.806673 9.382510 7.655685 5.970251 29 C 6.562181 7.034699 8.236527 6.632475 5.501240 30 C 7.522263 7.964033 9.362688 7.679844 6.298477 31 C 8.895429 9.286734 10.656453 8.982929 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617943 34 H 2.745377 1.088793 2.861093 4.219336 3.076707 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703142 3.785982 3.728875 39 H 3.745763 3.881457 2.131143 3.614355 4.907271 40 H 5.161829 5.049957 3.426965 5.636675 6.479467 41 H 5.623755 5.704731 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711431 6.238337 5.568107 43 H 4.949668 5.363953 7.153195 5.830697 3.498211 44 H 6.419492 4.448424 4.798487 7.183213 6.978389 45 H 6.339638 6.866928 8.569961 6.883316 4.849156 46 H 4.546829 5.147726 6.111153 4.615978 3.708906 47 H 8.285533 8.718639 10.374661 8.627652 6.868259 48 H 7.027464 7.462258 8.476167 6.967904 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751627 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090590 6.840092 4.147091 4.710092 22 C 6.648418 7.243113 1.373371 8.011243 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232258 9.085485 25 C 4.602656 4.080863 7.279427 5.197965 4.728864 26 C 9.106531 9.076495 2.508204 10.473303 10.449353 27 C 8.053263 7.460668 2.478545 9.350370 8.835402 28 C 10.292851 10.057037 3.777478 11.649385 11.439944 29 C 9.369539 8.619354 3.758526 10.646385 9.979759 30 C 10.413984 9.856068 4.267156 11.731383 11.230697 31 C 11.753565 11.064909 5.695691 13.054033 12.426613 32 H 2.755104 3.856806 4.315359 3.989102 4.830074 33 H 4.123331 4.468719 3.612496 5.446813 5.718654 34 H 2.909211 4.161339 4.713266 4.189208 5.156162 35 H 4.551097 3.809524 4.075133 5.572798 4.968537 36 H 3.362502 2.986332 5.339821 4.149285 3.837068 37 H 4.553006 4.616684 4.323598 5.522059 5.572666 38 H 3.982395 2.866325 4.858345 5.029646 4.178774 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347713 4.591190 7.109596 3.980427 5.090109 43 H 7.567210 8.278966 2.219677 8.921792 9.548362 44 H 5.483426 4.605835 7.994870 5.958155 5.140191 45 H 9.245733 9.484185 2.740926 10.617962 10.833676 46 H 7.274379 6.487859 2.665989 8.525294 7.850743 47 H 11.234238 11.094225 4.655314 12.600596 12.476505 48 H 9.696809 8.688756 4.628169 10.915086 10.011690 21 22 23 24 25 21 C 0.000000 22 C 6.853823 0.000000 23 C 4.711888 8.834996 0.000000 24 C 7.859890 2.536359 9.745295 0.000000 25 C 2.089800 7.649707 5.229695 8.000070 0.000000 26 C 8.956165 3.029973 11.059051 1.403609 9.169476 27 C 7.982671 3.768176 9.669790 1.403615 7.768131 28 C 10.003118 4.411597 12.148171 2.425137 10.004590 29 C 9.138481 4.951268 10.892312 2.425992 8.732538 30 C 10.088150 5.212568 12.075767 2.799652 9.808535 31 C 11.323455 6.617427 13.335112 4.228213 10.894344 32 H 4.797788 4.233791 4.856987 5.688929 5.924569 33 H 3.247338 3.775208 6.101400 4.630865 3.889929 34 H 2.645799 4.497219 5.139897 5.981276 4.132591 35 H 6.304745 4.871472 5.719497 4.864056 6.452097 36 H 5.961841 5.803190 4.323038 6.375252 6.415446 37 H 6.876154 4.697790 5.948929 5.370474 7.496865 38 H 3.671176 5.579699 5.076069 5.536362 3.129333 39 H 4.554646 7.206487 3.375042 7.309911 4.103670 40 H 4.637370 8.530622 2.164082 9.965335 5.932466 41 H 5.520203 9.390013 2.146713 9.746082 5.204377 42 H 1.080769 6.922282 4.803370 8.247409 3.149698 43 H 7.584224 1.081200 9.807876 2.945856 8.443375 44 H 3.135141 8.478652 5.778259 8.578725 1.081214 45 H 9.135287 2.738693 11.322554 2.164547 9.573093 46 H 7.324528 4.028944 8.748518 2.148134 7.000760 47 H 10.886054 5.076701 13.148451 3.409854 10.946989 48 H 9.440700 5.892824 11.027250 3.411061 8.805882 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810345 6.134355 8.076457 7.512717 8.386275 33 H 5.731540 4.910474 6.825357 6.149698 7.007700 34 H 7.024386 6.427526 8.244151 7.740372 8.562620 35 H 6.187665 4.660781 7.125535 5.841408 6.979685 36 H 7.661083 6.340314 8.715446 7.574337 8.680302 37 H 6.510405 5.573925 7.606948 6.818192 7.743873 38 H 6.874754 5.163489 7.721820 6.239463 7.448168 39 H 8.704012 6.881459 9.575356 7.946200 9.241390 40 H 11.149883 10.190481 12.375363 11.514539 12.545500 41 H 11.133040 9.363879 12.047862 10.426333 11.729279 42 H 9.279024 8.530595 10.407917 9.744359 10.622034 43 H 2.927631 4.311119 4.259505 5.312220 5.292652 44 H 9.750804 8.196425 10.477630 9.042334 10.155602 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322544 3.301127 0.000000 34 H 9.925550 2.578089 1.778482 0.000000 35 H 8.218952 3.061666 4.289297 4.727586 0.000000 36 H 9.955215 2.501238 4.743042 4.520137 1.775669 37 H 9.049751 2.483911 4.905943 4.855760 1.774303 38 H 8.613327 4.033232 2.566554 3.473929 3.486811 39 H 10.381137 4.310102 4.507687 4.621381 3.490811 40 H 13.895141 4.521075 6.126002 4.662601 6.452913 41 H 12.859397 5.808301 6.570003 6.159630 5.525934 42 H 11.905167 4.726800 3.641129 2.544268 6.711845 43 H 6.626684 5.172363 4.590712 5.262714 5.934189 44 H 11.147080 6.857672 4.779879 5.184206 7.047449 45 H 4.583095 6.842687 5.943383 7.047401 6.647466 46 H 4.597680 5.562940 4.412156 5.915205 3.817502 47 H 2.673674 8.957270 7.720353 9.090146 8.141636 48 H 2.673386 8.041533 6.636265 8.266486 6.066397 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133473 4.671951 2.394816 0.000000 40 H 4.961528 6.181012 6.006832 4.954202 0.000000 41 H 4.504957 6.274165 4.731748 2.501129 4.303173 42 H 6.195797 7.016030 4.496749 5.225015 4.233957 43 H 6.849209 5.674940 6.556679 8.261197 9.375900 44 H 7.091618 8.242642 3.648088 4.460367 6.723915 45 H 7.970075 6.712302 7.409559 9.223198 11.207070 46 H 5.513649 4.974576 4.242427 5.853886 9.416083 47 H 9.700350 8.515555 8.757400 10.637766 13.290271 48 H 7.821849 7.237805 6.324290 7.910279 11.839772 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432907 7.586894 0.000000 44 H 5.409549 4.166842 9.274843 0.000000 45 H 11.589674 9.337643 2.281354 10.236785 0.000000 46 H 8.334573 7.935090 4.777515 7.400539 4.298856 47 H 13.105030 11.246264 4.716269 11.429188 2.459482 48 H 10.351814 10.135680 6.332054 8.995341 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938026672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395429936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001240 -0.000001740 -0.000001367 2 9 0.000000828 -0.000001201 0.000001022 3 9 -0.000000667 0.000000886 0.000002669 4 8 -0.000000522 0.000000746 0.000000596 5 7 0.000000367 -0.000000584 0.000002364 6 7 0.000000125 -0.000000166 -0.000001345 7 7 -0.000000152 0.000000203 0.000002639 8 7 0.000000312 -0.000000496 0.000004036 9 7 -0.000000837 0.000001208 -0.000003369 10 6 -0.000000052 0.000000039 0.000000570 11 6 0.000000151 -0.000000204 -0.000000628 12 6 0.000000534 -0.000000745 0.000001195 13 6 -0.000000216 0.000000263 0.000001141 14 6 -0.000000382 0.000000547 -0.000001262 15 6 0.000000489 -0.000000606 -0.000001161 16 6 0.000000234 -0.000000360 0.000001331 17 6 -0.000000804 0.000001116 0.000001480 18 6 0.000000523 -0.000000708 -0.000001853 19 6 0.000000118 -0.000000175 0.000001870 20 6 -0.000000981 0.000001341 0.000001990 21 6 0.000000561 -0.000000849 0.000003107 22 6 0.000001148 -0.000001554 -0.000001938 23 6 -0.000000533 0.000000686 0.000002167 24 6 0.000000225 -0.000000303 -0.000002169 25 6 -0.000000286 0.000000241 0.000003742 26 6 0.000000586 -0.000000756 -0.000002777 27 6 -0.000000382 0.000000572 -0.000001938 28 6 0.000000292 -0.000000401 -0.000003010 29 6 -0.000000730 0.000000940 -0.000002224 30 6 -0.000000319 0.000000491 -0.000002811 31 6 -0.000000468 0.000000924 -0.000003162 32 1 0.000000540 -0.000000730 -0.000000574 33 1 0.000000558 -0.000000805 0.000000882 34 1 0.000000928 -0.000001343 0.000001098 35 1 -0.000000734 0.000001069 -0.000001311 36 1 -0.000000576 0.000000837 -0.000000885 37 1 -0.000000222 0.000000359 -0.000002080 38 1 -0.000000619 0.000000823 0.000001281 39 1 -0.000001164 0.000001614 0.000001332 40 1 0.000000448 -0.000000680 0.000001987 41 1 -0.000001459 0.000002004 0.000002260 42 1 0.000001032 -0.000001509 0.000003080 43 1 0.000001530 -0.000002106 -0.000002197 44 1 -0.000000572 0.000000709 0.000004228 45 1 0.000001069 -0.000001408 -0.000003026 46 1 -0.000000622 0.000000916 -0.000001432 47 1 0.000000592 -0.000000729 -0.000003548 48 1 -0.000001131 0.000001627 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001454 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 0.000000026 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 18 19 70 DE= -4.32D-11 DEPred=-3.03D-12 R= 1.43D+01 Trust test= 1.43D+01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00229 0.00341 0.00369 0.00643 Eigenvalues --- 0.00701 0.01012 0.01238 0.01466 0.01539 Eigenvalues --- 0.01818 0.01901 0.01929 0.02047 0.02062 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02178 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02227 Eigenvalues --- 0.02245 0.02254 0.02265 0.02268 0.02434 Eigenvalues --- 0.02476 0.02511 0.02782 0.03350 0.04060 Eigenvalues --- 0.04894 0.05121 0.05397 0.05626 0.05653 Eigenvalues --- 0.05680 0.05932 0.06208 0.06703 0.06889 Eigenvalues --- 0.07848 0.08529 0.08632 0.09196 0.12531 Eigenvalues --- 0.14162 0.14877 0.15562 0.15965 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16020 Eigenvalues --- 0.16066 0.16116 0.16263 0.16349 0.17208 Eigenvalues --- 0.17705 0.20122 0.20660 0.21641 0.22016 Eigenvalues --- 0.22511 0.22756 0.23148 0.23940 0.24200 Eigenvalues --- 0.24392 0.24733 0.24959 0.25003 0.25168 Eigenvalues --- 0.25318 0.25849 0.25918 0.26466 0.27403 Eigenvalues --- 0.28053 0.28704 0.30765 0.31917 0.32172 Eigenvalues --- 0.32885 0.33666 0.34232 0.34452 0.34459 Eigenvalues --- 0.34586 0.34639 0.34890 0.35231 0.35341 Eigenvalues --- 0.35371 0.35402 0.35465 0.35553 0.35566 Eigenvalues --- 0.35705 0.35928 0.35981 0.36160 0.36261 Eigenvalues --- 0.37150 0.41192 0.41984 0.42306 0.42418 Eigenvalues --- 0.43232 0.44647 0.44937 0.45555 0.46032 Eigenvalues --- 0.46560 0.46738 0.47299 0.47470 0.47809 Eigenvalues --- 0.49025 0.49271 0.49779 0.49799 0.52285 Eigenvalues --- 0.52948 0.53808 0.55193 0.56557 0.61173 Eigenvalues --- 0.63246 0.66993 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.64409580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40441193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 -0.00000 0.00000 0.00001 0.00001 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34132 D8 3.00613 0.00000 0.00000 -0.00000 -0.00000 3.00613 D9 0.01314 -0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 D11 1.06825 0.00000 0.00000 -0.00000 -0.00000 1.06825 D12 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D13 1.94710 -0.00000 0.00000 -0.00001 -0.00001 1.94709 D14 -2.25616 0.00000 0.00000 -0.00001 -0.00001 -2.25617 D15 -0.18830 -0.00000 0.00000 -0.00001 -0.00001 -0.18831 D16 -0.02039 0.00000 0.00000 -0.00000 -0.00000 -0.02039 D17 3.12985 0.00000 0.00000 -0.00000 -0.00000 3.12985 D18 -2.99381 -0.00000 0.00000 0.00001 0.00001 -2.99381 D19 0.15643 -0.00000 0.00000 0.00001 0.00001 0.15644 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12686 -0.00000 0.00000 -0.00000 -0.00000 3.12686 D22 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D23 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D24 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 0.01769 -0.00000 0.00000 0.00000 0.00000 0.01769 D27 -3.13301 -0.00000 0.00000 -0.00000 -0.00000 -3.13301 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93648 -0.00000 0.00000 -0.00001 -0.00001 -0.93649 D31 1.22130 0.00000 0.00000 -0.00001 -0.00001 1.22130 D32 -3.01178 -0.00000 0.00000 -0.00001 -0.00001 -3.01179 D33 -3.00713 -0.00000 0.00000 -0.00001 -0.00001 -3.00714 D34 -0.84935 0.00000 0.00000 -0.00001 -0.00001 -0.84935 D35 1.20076 -0.00000 0.00000 -0.00001 -0.00001 1.20075 D36 1.16897 -0.00000 0.00000 -0.00001 -0.00001 1.16897 D37 -2.95643 0.00000 0.00000 -0.00001 -0.00001 -2.95644 D38 -0.90633 -0.00000 0.00000 -0.00001 -0.00001 -0.90633 D39 1.23636 0.00000 0.00000 0.00000 0.00000 1.23636 D40 -0.84474 -0.00000 0.00000 0.00000 0.00000 -0.84473 D41 -2.95500 0.00000 0.00000 0.00000 0.00000 -2.95500 D42 -2.98963 0.00000 0.00000 0.00000 0.00000 -2.98963 D43 1.21246 -0.00000 0.00000 0.00000 0.00000 1.21246 D44 -0.89780 0.00000 0.00000 0.00000 0.00000 -0.89780 D45 -0.88603 0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.96712 -0.00000 0.00000 0.00000 0.00000 -2.96712 D47 1.20580 0.00000 0.00000 0.00000 0.00000 1.20580 D48 -3.05703 -0.00000 0.00000 -0.00000 -0.00000 -3.05703 D49 0.07323 -0.00000 0.00000 -0.00000 -0.00000 0.07323 D50 1.15573 -0.00000 0.00000 0.00000 0.00000 1.15573 D51 -1.99719 -0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.95578 0.00000 0.00000 -0.00000 -0.00000 -0.95578 D53 2.17448 0.00000 0.00000 -0.00000 -0.00000 2.17448 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11578 D55 -0.98277 -0.00000 0.00000 -0.00000 -0.00000 -0.98278 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07507 D57 -1.05355 0.00000 0.00000 -0.00000 -0.00000 -1.05355 D58 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D59 1.03879 0.00000 0.00000 -0.00000 -0.00000 1.03879 D60 -3.12176 -0.00000 0.00000 -0.00000 -0.00000 -3.12176 D61 1.06287 -0.00000 0.00000 -0.00000 -0.00000 1.06287 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87921 -0.00000 0.00000 -0.00003 -0.00003 1.87918 D64 -1.25124 -0.00000 0.00000 -0.00002 -0.00002 -1.25127 D65 -2.23763 -0.00000 0.00000 -0.00003 -0.00003 -2.23766 D66 0.91510 -0.00000 0.00000 -0.00002 -0.00002 0.91508 D67 -0.15524 -0.00000 0.00000 -0.00003 -0.00003 -0.15527 D68 2.99749 -0.00000 0.00000 -0.00002 -0.00002 2.99747 D69 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D70 3.12623 -0.00000 0.00000 0.00000 0.00000 3.12623 D71 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13801 D72 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D73 -3.12844 0.00000 0.00000 -0.00000 -0.00000 -3.12844 D74 0.01973 -0.00000 0.00000 -0.00000 -0.00000 0.01973 D75 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D77 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D80 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D85 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D86 -3.12641 0.00000 0.00000 -0.00001 -0.00001 -3.12642 D87 3.13050 0.00000 0.00000 0.00001 0.00001 3.13050 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96766 -0.00000 0.00000 -0.00007 -0.00007 -2.96772 D90 0.17598 -0.00000 0.00000 -0.00007 -0.00007 0.17591 D91 0.18851 -0.00000 0.00000 -0.00007 -0.00007 0.18844 D92 -2.95104 -0.00000 0.00000 -0.00007 -0.00007 -2.95111 D93 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00785 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00001 0.00001 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.857251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633098 2.627139 2 9 0 -3.562620 -1.017895 1.751494 3 9 0 -6.953647 -0.906184 -1.480722 4 8 0 -0.769902 0.275577 -1.203616 5 7 0 -2.138761 1.986177 0.764015 6 7 0 1.556319 -1.068442 0.257633 7 7 0 -1.855271 2.696694 -0.349336 8 7 0 -3.726415 3.486111 0.631560 9 7 0 8.613583 0.928052 -1.745849 10 6 0 -1.497814 -0.216155 -0.101784 11 6 0 -0.873089 -1.582555 0.305068 12 6 0 -1.381783 0.793728 1.068056 13 6 0 -2.971742 -0.418635 -0.466324 14 6 0 -0.802272 -2.536230 -0.888878 15 6 0 0.489301 -1.405993 0.914280 16 6 0 -3.934333 -0.803310 0.467781 17 6 0 -3.417784 -0.208285 -1.772193 18 6 0 2.655893 -0.964228 1.077971 19 6 0 -5.274494 -0.973803 0.158901 20 6 0 -4.752349 -0.368199 -2.134187 21 6 0 -3.260899 2.458859 1.325318 22 6 0 2.411825 -1.233708 2.402343 23 6 0 -5.660366 -0.748566 -1.155961 24 6 0 3.943027 -0.572128 0.491621 25 6 0 -2.836170 3.584627 -0.383342 26 6 0 5.139553 -0.645092 1.221772 27 6 0 3.982860 -0.109196 -0.832857 28 6 0 6.342450 -0.258802 0.652506 29 6 0 5.180377 0.278253 -1.413965 30 6 0 6.367822 0.206413 -0.671262 31 6 0 7.605545 0.603967 -1.263529 32 1 0 -1.531099 -2.008901 1.069143 33 1 0 -0.331265 1.063736 1.198463 34 1 0 -1.765301 0.383505 2.000848 35 1 0 -0.133747 -2.135219 -1.652117 36 1 0 -1.794001 -2.674801 -1.327447 37 1 0 -0.424500 -3.511273 -0.570411 38 1 0 -0.985367 1.225243 -1.278080 39 1 0 -2.686358 0.082982 -2.517838 40 1 0 -5.988726 -1.269241 0.918727 41 1 0 -5.088809 -0.202956 -3.151959 42 1 0 -3.686978 2.035969 2.224029 43 1 0 3.095115 -1.209353 3.239908 44 1 0 -2.900682 4.328064 -1.165751 45 1 0 5.137207 -1.017592 2.241125 46 1 0 3.057391 -0.055859 -1.396126 47 1 0 7.264100 -0.319576 1.222234 48 1 0 5.204020 0.638137 -2.437626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545732 4.266734 6.301749 0.000000 5 N 4.998334 3.467988 6.048779 2.944741 0.000000 6 N 2.562173 5.332702 8.687216 3.058258 4.820865 7 N 5.869864 4.596379 6.344620 2.787405 1.350834 8 N 7.094523 4.644045 5.845427 4.734592 2.188148 9 N 9.345256 12.817100 15.677161 9.421759 11.091977 10 C 3.815806 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105570 6.373359 2.395710 3.814237 12 C 3.593738 2.916353 6.358588 2.409018 1.444781 13 C 4.998339 2.372123 4.137907 2.423556 2.826785 14 C 3.952744 4.110526 6.391146 2.829552 4.997042 15 C 1.749197 4.155672 7.834750 2.983078 4.293729 16 C 5.234937 1.353564 3.594927 3.737805 3.330627 17 C 6.233195 3.618400 3.615846 2.751123 3.589418 18 C 2.536747 6.255111 9.944523 4.298701 5.638454 19 C 6.554625 2.338549 2.347869 4.869163 4.354362 20 C 7.394287 4.115347 2.358422 4.140084 4.557796 21 C 5.883923 3.515748 5.730075 4.167408 1.340777 22 C 1.712540 6.013665 10.143842 5.040265 5.810302 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975754 7.623695 11.078774 5.079777 6.603580 25 C 7.016600 5.125277 6.190738 3.986493 2.087547 26 C 4.702805 8.726248 12.394238 6.453821 7.752869 27 C 4.966830 8.027382 10.984630 4.782705 6.664445 28 C 6.077177 9.994719 13.481690 7.369960 8.774013 29 C 6.285542 9.388297 12.191878 5.953997 7.824984 30 C 6.759533 10.294773 13.392335 7.157883 8.808492 31 C 8.184088 11.681126 14.638914 8.382097 10.048529 32 H 2.797451 2.361095 6.092768 3.311146 4.052530 33 H 3.241714 3.883386 7.410436 2.565849 2.075255 34 H 3.293161 2.292696 6.379934 3.357239 2.058589 35 H 4.400689 4.958845 6.931878 2.533334 5.181088 36 H 4.822422 3.918320 5.456505 3.125515 5.120331 37 H 3.893463 4.632059 7.088364 3.854930 5.911120 38 H 5.145217 4.566423 6.340694 0.976644 2.465662 39 H 6.426909 4.495215 4.501535 2.331753 3.833089 40 H 6.972803 2.577337 2.611558 5.841825 5.044196 41 H 8.346994 5.199734 2.600997 4.762141 5.369352 42 H 5.780634 3.092708 5.749137 4.832915 2.128637 43 H 2.449416 6.824768 11.106479 6.073572 6.613238 44 H 7.958321 6.125991 6.627449 4.578680 3.128731 45 H 4.435367 8.713594 12.651217 6.959344 8.009007 46 H 4.893293 7.393076 10.047441 3.846438 5.986327 47 H 6.780830 10.862119 14.484281 8.413332 9.692278 48 H 7.109439 9.856224 12.292659 6.110809 8.123063 6 7 8 9 10 6 N 0.000000 7 N 5.116992 0.000000 8 N 6.985060 2.255330 0.000000 9 N 7.602954 10.708653 12.824636 0.000000 10 C 3.191129 2.945122 4.383061 10.307887 0.000000 11 C 2.483664 4.439020 5.825757 10.025286 1.556554 12 C 3.571681 2.419601 3.596770 10.384770 1.549791 13 C 4.631382 3.311415 4.125764 11.733308 1.531780 14 C 3.005302 5.365017 6.865197 10.069458 2.546772 15 C 1.297557 4.891399 6.464122 8.861604 2.529175 16 C 5.501065 4.152133 4.297579 12.858771 2.570171 17 C 5.440751 3.592335 4.418353 12.084939 2.544919 18 C 1.375819 5.982488 7.793501 6.859210 4.382319 19 C 6.832182 5.042017 4.744553 14.146513 3.860738 20 C 6.783099 4.579555 4.853617 13.434256 3.840023 21 C 6.065261 2.199277 1.324105 12.360371 3.507248 22 C 2.314948 6.420896 7.942944 7.768044 4.753036 23 C 7.360783 5.196077 4.986771 14.384181 4.326845 24 C 2.448970 6.709148 8.678089 5.391745 5.484670 25 C 6.430853 1.323535 1.353612 11.832611 4.039358 26 C 3.734750 7.909708 9.799009 4.832230 6.781625 27 C 2.827972 6.495428 8.631551 4.832498 5.530253 28 C 4.870164 8.771618 10.742758 3.509812 7.876581 29 C 4.212081 7.515493 9.685322 3.509885 6.823818 30 C 5.063464 8.597930 10.693334 2.592093 7.897538 31 C 6.457865 9.732538 11.845313 1.163531 9.213762 32 H 3.327936 4.925423 5.933468 10.929980 2.141522 33 H 2.999053 2.717504 4.209076 9.417945 2.165549 34 H 4.022450 3.298834 3.917536 11.047874 2.202772 35 H 2.764323 5.292283 7.051368 9.268668 2.819045 36 H 4.039494 5.460166 6.747501 11.021498 2.763136 37 H 3.252187 6.374545 7.830118 10.137861 3.497058 38 H 3.752276 1.945371 4.033806 9.614935 1.929741 39 H 5.198973 3.496369 4.752022 11.357763 2.709139 40 H 7.576613 5.867033 5.273887 15.005183 4.724269 41 H 7.518784 5.168987 5.457137 13.820705 4.711580 42 H 6.402831 3.227060 2.154165 12.972711 3.908185 43 H 3.358825 7.255770 8.682404 7.738202 5.766138 44 H 7.142350 2.102566 2.149661 12.019771 4.873396 45 H 4.093847 8.330736 10.071635 5.636195 7.082022 46 H 2.452236 5.727701 7.916886 5.653465 4.738239 47 H 5.836953 9.732967 11.645753 3.491018 8.861990 48 H 4.845881 7.644096 9.863241 3.491093 7.148466 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891950 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827969 4.486772 17 C 3.560773 3.635429 1.395885 3.611161 4.890496 18 C 3.665164 4.403786 5.861126 4.277685 2.217223 19 C 4.445707 4.370804 2.449854 4.851782 5.829126 20 C 4.740599 4.792197 2.440261 4.674854 6.151833 21 C 4.803704 2.523870 3.401995 5.991529 5.400929 22 C 3.912917 4.503585 6.154379 4.781121 2.437235 23 C 5.074265 5.062727 2.795203 5.183451 6.522002 24 C 4.924504 5.527336 6.982495 5.318020 3.578016 25 C 5.570221 3.465677 4.006417 6.469714 6.135868 26 C 6.153946 6.679944 8.288188 6.583048 4.722115 27 C 5.200567 5.762650 6.971125 5.365735 4.115717 28 C 7.344184 7.806681 9.382510 7.655690 5.970254 29 C 6.562174 7.034776 8.236547 6.632429 5.501236 30 C 7.522262 7.964078 9.362699 7.679824 6.298477 31 C 8.895427 9.286784 10.656465 8.982905 7.708679 32 H 1.094787 2.806604 2.638570 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187911 2.617948 34 H 2.745378 1.088793 2.861096 4.219336 3.076713 35 H 2.163940 4.187560 3.522353 1.090994 2.739772 36 H 2.169375 4.235452 2.686799 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703140 3.785984 3.728872 39 H 3.745764 3.881457 2.131143 3.614354 4.907268 40 H 5.161829 5.049957 3.426965 5.636666 6.479471 41 H 5.623755 5.704730 3.426533 5.379601 7.006918 42 H 4.969316 2.862405 3.711422 6.238327 5.568111 43 H 4.949667 5.363943 7.153191 5.830703 3.498211 44 H 6.419490 4.448424 4.798479 7.183211 6.978390 45 H 6.339650 6.866891 8.569952 6.883356 4.849165 46 H 4.546816 5.147840 6.111184 4.615900 3.708898 47 H 8.285539 8.718630 10.374656 8.627670 6.868263 48 H 7.027454 7.462360 8.476195 6.967838 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620371 6.751625 0.000000 19 C 1.385823 2.786130 7.983472 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439568 4.090580 6.840112 4.147079 4.710080 22 C 6.648421 7.243106 1.373371 8.011247 8.523767 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880788 7.709655 1.467740 9.232266 9.085484 25 C 4.602648 4.080853 7.279442 5.197955 4.728851 26 C 9.106533 9.076489 2.508205 10.473305 10.449347 27 C 8.053285 7.460677 2.478545 9.350387 8.835407 28 C 10.292856 10.057032 3.777479 11.649389 11.439939 29 C 9.369562 8.619363 3.758526 10.646402 9.979763 30 C 10.413998 9.856070 4.267157 11.731394 11.230696 31 C 11.753581 11.064912 5.695692 13.054045 12.426613 32 H 2.755108 3.856811 4.315359 3.989107 4.830080 33 H 4.123331 4.468718 3.612516 5.446813 5.718652 34 H 2.909214 4.161341 4.713284 4.189211 5.156164 35 H 4.551088 3.809513 4.075131 5.572786 4.968524 36 H 3.362491 2.986331 5.339818 4.149272 3.837065 37 H 4.553003 4.616683 4.323590 5.522055 5.572664 38 H 3.982393 2.866322 4.858347 5.029645 4.178771 39 H 3.355127 1.084346 6.524273 3.870423 2.149203 40 H 2.154292 3.869938 8.651464 1.083857 3.414789 41 H 3.846526 2.167050 8.857328 3.404480 1.084606 42 H 3.347701 4.591181 7.109617 3.980413 5.090097 43 H 7.567212 8.278958 2.219678 8.921795 9.548357 44 H 5.483417 4.605825 7.994884 5.958144 5.140178 45 H 9.245729 9.484175 2.740929 10.617960 10.833669 46 H 7.274410 6.487877 2.665988 8.525317 7.850753 47 H 11.234238 11.094216 4.655315 12.600596 12.476497 48 H 9.696838 8.688771 4.628169 10.915107 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711875 8.834997 0.000000 24 C 7.859929 2.536361 9.745297 0.000000 25 C 2.089800 7.649696 5.229683 8.000106 0.000000 26 C 8.956161 3.029970 11.059050 1.403609 9.169465 27 C 7.982773 3.768182 9.669799 1.403615 7.768241 28 C 10.003133 4.411597 12.148170 2.425137 10.004599 29 C 9.138591 4.951273 10.892320 2.425993 8.732659 30 C 10.088216 5.212572 12.075771 2.799653 9.808604 31 C 11.323531 6.617431 13.335117 4.228214 10.894425 32 H 4.797782 4.233792 4.856993 5.688928 5.924565 33 H 3.247340 3.775198 6.101400 4.630901 3.889929 34 H 2.645799 4.497217 5.139899 5.981305 4.132591 35 H 6.304740 4.871478 5.719484 4.864047 6.452094 36 H 5.961830 5.803194 4.323028 6.375244 6.415442 37 H 6.876149 4.697798 5.948925 5.370454 7.496862 38 H 3.671176 5.579683 5.076067 5.536375 3.129333 39 H 4.554639 7.206477 3.375042 7.309908 4.103662 40 H 4.637358 8.530629 2.164082 9.965345 5.932455 41 H 5.520193 9.390007 2.146713 9.746077 5.204364 42 H 1.080769 6.922282 4.803357 8.247447 3.149698 43 H 7.584217 1.081200 9.807876 2.945860 8.443360 44 H 3.135141 8.478640 5.778246 8.578760 1.081214 45 H 9.135239 2.738686 11.322551 2.164548 9.573035 46 H 7.324674 4.028952 8.748532 2.148133 7.000924 47 H 10.886043 5.076698 13.148448 3.409854 10.946969 48 H 9.440849 5.892832 11.027262 3.411061 8.806052 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810350 6.134348 8.076460 7.512709 8.386273 33 H 5.731534 4.910571 6.825368 6.149793 7.007755 34 H 7.024385 6.427596 8.244162 7.740443 8.562664 35 H 6.187682 4.660731 7.125543 5.841359 6.979665 36 H 7.661097 6.340274 8.715452 7.574296 8.680284 37 H 6.510423 5.573852 7.606952 6.818118 7.743836 38 H 6.874740 5.163548 7.721817 6.239523 7.448197 39 H 8.704002 6.881465 9.575347 7.946205 9.241388 40 H 11.149888 10.190499 12.375369 11.514558 12.545513 41 H 11.133032 9.363877 12.047853 10.426330 11.729272 42 H 9.279023 8.530692 10.407934 9.744463 10.622099 43 H 2.927626 4.311131 4.259505 5.312233 5.292660 44 H 9.750791 8.196539 10.477638 9.042461 10.155673 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322604 3.301125 0.000000 34 H 9.925599 2.578086 1.778482 0.000000 35 H 8.218929 3.061666 4.289304 4.727588 0.000000 36 H 9.955193 2.501237 4.743046 4.520134 1.775669 37 H 9.049710 2.483912 4.905947 4.855761 1.774302 38 H 8.613360 4.033232 2.566553 3.473930 3.486812 39 H 10.381136 4.310107 4.507686 4.621383 3.490803 40 H 13.895156 4.521079 6.126002 4.662604 6.452901 41 H 12.859390 5.808308 6.570000 6.159632 5.525921 42 H 11.905242 4.726791 3.641131 2.544267 6.711838 43 H 6.626693 5.172364 4.590698 5.262709 5.934196 44 H 11.147164 6.857669 4.779879 5.184206 7.047447 45 H 4.583094 6.842699 5.943337 7.047369 6.647509 46 H 4.597680 5.562927 4.412298 5.915305 3.817411 47 H 2.673675 8.957275 7.720342 9.090140 8.141658 48 H 2.673387 8.041522 6.636389 8.266579 6.066324 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983298 4.821819 0.000000 39 H 3.133480 4.671952 2.394813 0.000000 40 H 4.961513 6.181007 6.006830 4.954202 0.000000 41 H 4.504955 6.274163 4.731745 2.501128 4.303173 42 H 6.195782 7.016021 4.496749 5.225008 4.233943 43 H 6.849213 5.674950 6.556661 8.261185 9.375907 44 H 7.091616 8.242640 3.648089 4.460359 6.723904 45 H 7.970112 6.712359 7.409522 9.223185 11.207071 46 H 5.513581 4.974460 4.242528 5.853901 9.416107 47 H 9.700368 8.515578 8.757382 10.637753 13.290274 48 H 7.821787 7.237703 6.324378 7.910290 11.839796 41 42 43 44 45 41 H 0.000000 42 H 5.989922 0.000000 43 H 10.432900 7.586891 0.000000 44 H 5.409535 4.166842 9.274826 0.000000 45 H 11.589667 9.337600 2.281333 10.236723 0.000000 46 H 8.334576 7.935224 4.777529 7.400708 4.298856 47 H 13.105019 11.246257 4.716264 11.429165 2.459480 48 H 10.351813 10.135819 6.332069 8.995523 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933610404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391013358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001173 -0.000001716 -0.000001642 2 9 0.000000788 -0.000001202 0.000000933 3 9 -0.000000676 0.000000876 0.000002699 4 8 -0.000000572 0.000000789 0.000000364 5 7 0.000000621 -0.000000511 0.000001835 6 7 0.000000289 -0.000000098 -0.000001439 7 7 -0.000000483 0.000000149 0.000002934 8 7 0.000000084 0.000000006 0.000003791 9 7 -0.000000751 0.000001261 -0.000003413 10 6 0.000000147 -0.000000019 0.000000782 11 6 0.000000235 -0.000000138 -0.000000540 12 6 0.000000465 -0.000000478 0.000001249 13 6 -0.000000106 0.000000280 0.000000933 14 6 -0.000000375 0.000000456 -0.000001278 15 6 0.000000234 -0.000000694 -0.000000801 16 6 0.000000137 -0.000000473 0.000001719 17 6 -0.000000966 0.000001114 0.000001325 18 6 0.000000522 -0.000000693 -0.000001766 19 6 0.000000051 -0.000000160 0.000001812 20 6 -0.000001077 0.000001285 0.000002111 21 6 0.000000886 -0.000001292 0.000003393 22 6 0.000001220 -0.000001573 -0.000001919 23 6 -0.000000366 0.000000776 0.000001980 24 6 0.000000243 -0.000000302 -0.000002224 25 6 -0.000000018 0.000000012 0.000003734 26 6 0.000000645 -0.000000763 -0.000002821 27 6 -0.000000391 0.000000607 -0.000001933 28 6 0.000000301 -0.000000447 -0.000003032 29 6 -0.000000665 0.000000984 -0.000002126 30 6 -0.000000296 0.000000514 -0.000002853 31 6 -0.000000699 0.000000843 -0.000003056 32 1 0.000000509 -0.000000724 -0.000000587 33 1 0.000000487 -0.000000809 0.000000901 34 1 0.000000906 -0.000001411 0.000001084 35 1 -0.000000715 0.000001099 -0.000001332 36 1 -0.000000604 0.000000845 -0.000000897 37 1 -0.000000230 0.000000377 -0.000002065 38 1 -0.000000568 0.000000801 0.000001330 39 1 -0.000001117 0.000001589 0.000001381 40 1 0.000000454 -0.000000677 0.000002007 41 1 -0.000001445 0.000001990 0.000002297 42 1 0.000000882 -0.000001507 0.000003215 43 1 0.000001562 -0.000002100 -0.000002252 44 1 -0.000000597 0.000000738 0.000004202 45 1 0.000001046 -0.000001480 -0.000003034 46 1 -0.000000620 0.000000966 -0.000001419 47 1 0.000000587 -0.000000763 -0.000003586 48 1 -0.000001138 0.000001672 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004202 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000078 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 18 19 71 DE= 5.28D-11 DEPred=-1.86D-11 R=-2.84D+00 Trust test=-2.84D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00285 0.00326 0.00387 0.00639 Eigenvalues --- 0.00703 0.01008 0.01202 0.01474 0.01539 Eigenvalues --- 0.01821 0.01901 0.01927 0.02048 0.02061 Eigenvalues --- 0.02123 0.02130 0.02164 0.02169 0.02178 Eigenvalues --- 0.02183 0.02197 0.02208 0.02222 0.02226 Eigenvalues --- 0.02245 0.02254 0.02265 0.02268 0.02432 Eigenvalues --- 0.02477 0.02511 0.02782 0.03365 0.04048 Eigenvalues --- 0.04889 0.05083 0.05381 0.05624 0.05652 Eigenvalues --- 0.05681 0.05936 0.06203 0.06696 0.06905 Eigenvalues --- 0.07859 0.08496 0.08633 0.09187 0.12458 Eigenvalues --- 0.13893 0.14820 0.15478 0.15964 0.15999 Eigenvalues --- 0.16000 0.16004 0.16007 0.16007 0.16020 Eigenvalues --- 0.16060 0.16116 0.16239 0.16346 0.17201 Eigenvalues --- 0.17678 0.20164 0.20677 0.21560 0.21990 Eigenvalues --- 0.22481 0.22745 0.23091 0.23903 0.24190 Eigenvalues --- 0.24360 0.24730 0.24959 0.25006 0.25161 Eigenvalues --- 0.25315 0.25829 0.25901 0.26438 0.27391 Eigenvalues --- 0.28065 0.28710 0.30761 0.31884 0.32081 Eigenvalues --- 0.32828 0.33646 0.34235 0.34449 0.34453 Eigenvalues --- 0.34570 0.34622 0.34897 0.35181 0.35340 Eigenvalues --- 0.35369 0.35388 0.35462 0.35551 0.35556 Eigenvalues --- 0.35700 0.35918 0.35980 0.36132 0.36244 Eigenvalues --- 0.37120 0.41078 0.41915 0.42272 0.42420 Eigenvalues --- 0.43231 0.44586 0.44910 0.45460 0.45960 Eigenvalues --- 0.46561 0.46585 0.47203 0.47453 0.47775 Eigenvalues --- 0.48777 0.49197 0.49696 0.49773 0.52369 Eigenvalues --- 0.52836 0.53767 0.55015 0.56521 0.61096 Eigenvalues --- 0.63222 0.66905 1.26461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.08825883D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32991 0.67009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 -0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 0.00000 -0.00000 2.69959 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 -0.00000 0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 -0.00000 0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 0.00000 0.00000 -0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 0.00000 2.14232 A28 2.10620 0.00000 -0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 -0.00000 0.00000 -0.00000 2.03461 A30 1.92329 -0.00000 -0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.477815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633131 2.627137 2 9 0 -3.562613 -1.017877 1.751506 3 9 0 -6.953658 -0.906176 -1.480692 4 8 0 -0.769905 0.275547 -1.203635 5 7 0 -2.138737 1.986179 0.763985 6 7 0 1.556312 -1.068447 0.257636 7 7 0 -1.855248 2.696680 -0.349376 8 7 0 -3.726372 3.486134 0.631528 9 7 0 8.613563 0.928119 -1.745824 10 6 0 -1.497813 -0.216168 -0.101793 11 6 0 -0.873095 -1.582567 0.305071 12 6 0 -1.381769 0.793727 1.068035 13 6 0 -2.971744 -0.418643 -0.466322 14 6 0 -0.802282 -2.536253 -0.888866 15 6 0 0.489296 -1.406008 0.914282 16 6 0 -3.934333 -0.803302 0.467793 17 6 0 -3.417792 -0.208304 -1.772191 18 6 0 2.655888 -0.964241 1.077973 19 6 0 -5.274496 -0.973789 0.158922 20 6 0 -4.752361 -0.368214 -2.134175 21 6 0 -3.260863 2.458884 1.325294 22 6 0 2.411824 -1.233737 2.402342 23 6 0 -5.660375 -0.748564 -1.155940 24 6 0 3.943019 -0.572129 0.491626 25 6 0 -2.836136 3.584627 -0.383383 26 6 0 5.139554 -0.645146 1.221757 27 6 0 3.982840 -0.109128 -0.832829 28 6 0 6.342448 -0.258840 0.652497 29 6 0 5.180354 0.278338 -1.413931 30 6 0 6.367808 0.206446 -0.671246 31 6 0 7.605528 0.604018 -1.263508 32 1 0 -1.531107 -2.008903 1.069150 33 1 0 -0.331248 1.063727 1.198437 34 1 0 -1.765288 0.383516 2.000833 35 1 0 -0.133753 -2.135253 -1.652107 36 1 0 -1.794011 -2.674821 -1.327436 37 1 0 -0.424518 -3.511296 -0.570390 38 1 0 -0.985362 1.225214 -1.278106 39 1 0 -2.686368 0.082949 -2.517842 40 1 0 -5.988726 -1.269214 0.918755 41 1 0 -5.088825 -0.202979 -3.151948 42 1 0 -3.686940 2.036010 2.224014 43 1 0 3.095117 -1.209387 3.239905 44 1 0 -2.900644 4.328055 -1.165800 45 1 0 5.137215 -1.017704 2.241090 46 1 0 3.057365 -0.055750 -1.396084 47 1 0 7.264104 -0.319656 1.222209 48 1 0 5.203989 0.638277 -2.437574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545749 4.266735 6.301749 0.000000 5 N 4.998356 3.467993 6.048782 2.944740 0.000000 6 N 2.562173 5.332692 8.687216 3.058254 4.820843 7 N 5.869887 4.596383 6.344622 2.787403 1.350834 8 N 7.094545 4.644059 5.845447 4.734595 2.188148 9 N 9.345254 12.817078 15.677159 9.421746 11.091916 10 C 3.815818 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593759 2.916355 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952733 4.110530 6.391153 2.829549 4.997042 15 C 1.749197 4.155666 7.834749 2.983083 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255101 9.944522 4.298705 5.638440 19 C 6.554623 2.338549 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883943 3.515761 5.730089 4.167411 1.340777 22 C 1.712540 6.013659 10.143841 5.040279 5.810309 23 C 7.505852 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623681 11.078773 5.079775 6.603551 25 C 7.016623 5.125286 6.190750 3.986494 2.087547 26 C 4.702805 8.726241 12.394238 6.453828 7.752867 27 C 4.966828 8.027359 10.984626 4.782683 6.664371 28 C 6.077176 9.994709 13.481690 7.369963 8.773998 29 C 6.285540 9.388272 12.191874 5.953975 7.824905 30 C 6.759532 10.294754 13.392333 7.157874 8.808442 31 C 8.184086 11.681106 14.638913 8.382085 10.048473 32 H 2.797449 2.361093 6.092763 3.311147 4.052533 33 H 3.241739 3.883386 7.410436 2.565852 2.075255 34 H 3.293181 2.292694 6.379931 3.357240 2.058589 35 H 4.400680 4.958850 6.931891 2.533332 5.181087 36 H 4.822414 3.918329 5.456514 3.125507 5.120333 37 H 3.893445 4.632060 7.088369 3.854928 5.911120 38 H 5.145236 4.566424 6.340696 0.976644 2.465660 39 H 6.426917 4.495215 4.501535 2.331752 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762141 5.369354 42 H 5.780653 3.092725 5.749153 4.832919 2.128638 43 H 2.449417 6.824762 11.106478 6.073587 6.613248 44 H 7.958344 6.125999 6.627463 4.578680 3.128731 45 H 4.435367 8.713593 12.651218 6.959360 8.009034 46 H 4.893290 7.393045 10.047435 3.846399 5.986222 47 H 6.780830 10.862112 14.484283 8.413340 9.692279 48 H 7.109436 9.856194 12.292654 6.110776 8.122958 6 7 8 9 10 6 N 0.000000 7 N 5.116971 0.000000 8 N 6.985038 2.255330 0.000000 9 N 7.602955 10.708590 12.824556 0.000000 10 C 3.191121 2.945122 4.383067 10.307869 0.000000 11 C 2.483664 4.439018 5.825761 10.025288 1.556553 12 C 3.571660 2.419601 3.596771 10.384726 1.549791 13 C 4.631377 3.311416 4.125776 11.733296 1.531780 14 C 3.005310 5.365015 6.865206 10.069478 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501059 4.152136 4.297595 12.858756 2.570172 17 C 5.440750 3.592336 4.418367 12.084936 2.544919 18 C 1.375819 5.982476 7.793484 6.859209 4.382316 19 C 6.832178 5.042020 4.744572 14.146502 3.860738 20 C 6.783100 4.579557 4.853635 13.434255 3.840023 21 C 6.065240 2.199277 1.324105 12.360300 3.507253 22 C 2.314948 6.420907 7.942948 7.768042 4.753041 23 C 7.360781 5.196079 4.986790 14.384177 4.326846 24 C 2.448970 6.709121 8.678054 5.391744 5.484661 25 C 6.430832 1.323535 1.353612 11.832535 4.039361 26 C 3.734747 7.909711 9.799004 4.832230 6.781625 27 C 2.827976 6.495350 8.631466 4.832498 5.530229 28 C 4.870162 8.771606 10.742737 3.509812 7.876577 29 C 4.212084 7.515408 9.685227 3.509885 6.823794 30 C 5.063464 8.597879 10.693271 2.592093 7.897523 31 C 6.457866 9.732480 11.845240 1.163531 9.213745 32 H 3.327937 4.925423 5.933476 10.929982 2.141521 33 H 2.999026 2.717506 4.209074 9.417893 2.165549 34 H 4.022432 3.298834 3.917536 11.047831 2.202771 35 H 2.764329 5.292280 7.051375 9.268688 2.819046 36 H 4.039500 5.460163 6.747513 11.021517 2.763134 37 H 3.252203 6.374543 7.830126 10.137897 3.497058 38 H 3.752265 1.945368 4.033807 9.614905 1.929741 39 H 5.198974 3.496368 4.752032 11.357762 2.709138 40 H 7.576608 5.867036 5.273906 15.005169 4.724270 41 H 7.518786 5.168989 5.457154 13.820709 4.711580 42 H 6.402811 3.227060 2.154165 12.972641 3.908192 43 H 3.358825 7.255785 8.682411 7.738196 5.766145 44 H 7.142330 2.102566 2.149661 12.019691 4.873398 45 H 4.093840 8.330769 10.071664 5.636196 7.082030 46 H 2.452245 5.727585 7.916769 5.653465 4.738203 47 H 5.836950 9.732973 11.645751 3.491018 8.861991 48 H 4.845886 7.643980 9.863114 3.491092 7.148433 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403774 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400926 22 C 3.912917 4.503591 6.154382 4.781116 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522001 24 C 4.924504 5.527312 6.982490 5.318028 3.578016 25 C 5.570223 3.465677 4.006425 6.469718 6.135867 26 C 6.153943 6.679942 8.288188 6.583041 4.722113 27 C 5.200572 5.762592 6.971110 5.365768 4.115719 28 C 7.344182 7.806670 9.382508 7.655689 5.970252 29 C 6.562178 7.034717 8.236532 6.632462 5.501239 30 C 7.522263 7.964040 9.362690 7.679840 6.298477 31 C 8.895428 9.286743 10.656454 8.982924 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745378 1.088794 2.861093 4.219336 3.076708 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479468 41 H 5.623755 5.704730 3.426533 5.379606 7.006920 42 H 4.969323 2.862406 3.711434 6.238339 5.568109 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339642 6.866912 8.569957 6.883330 4.849160 46 H 4.546824 5.147757 6.111161 4.615954 3.708903 47 H 8.285535 8.718630 10.374658 8.627661 6.868261 48 H 7.027460 7.462283 8.476174 6.967886 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439582 4.090590 6.840094 4.147093 4.710093 22 C 6.648418 7.243112 1.373371 8.011244 8.523771 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880779 7.709655 1.467740 9.232259 9.085485 25 C 4.602657 4.080862 7.279429 5.197966 4.728862 26 C 9.106530 9.076493 2.508205 10.473302 10.449351 27 C 8.053268 7.460670 2.478545 9.350374 8.835404 28 C 10.292851 10.057035 3.777478 11.649385 11.439942 29 C 9.369544 8.619356 3.758526 10.646389 9.979760 30 C 10.413986 9.856068 4.267156 11.731385 11.230697 31 C 11.753567 11.064909 5.695692 13.054034 12.426613 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612499 5.446813 5.718653 34 H 2.909210 4.161338 4.713270 4.189207 5.156161 35 H 4.551096 3.809523 4.075132 5.572797 4.968536 36 H 3.362500 2.986332 5.339820 4.149283 3.837069 37 H 4.553005 4.616685 4.323597 5.522058 5.572667 38 H 3.982395 2.866324 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347717 4.591192 7.109598 3.980431 5.090111 43 H 7.567210 8.278965 2.219677 8.921793 9.548362 44 H 5.483426 4.605834 7.994871 5.958155 5.140189 45 H 9.245730 9.484182 2.740927 10.617960 10.833674 46 H 7.274387 6.487864 2.665989 8.525300 7.850746 47 H 11.234236 11.094222 4.655314 12.600594 12.476502 48 H 9.696816 8.688760 4.628169 10.915091 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711889 8.834997 0.000000 24 C 7.859895 2.536360 9.745295 0.000000 25 C 2.089800 7.649705 5.229695 8.000075 0.000000 26 C 8.956155 3.029972 11.059050 1.403609 9.169464 27 C 7.982695 3.768178 9.669792 1.403615 7.768157 28 C 10.003112 4.411596 12.148170 2.425137 10.004583 29 C 9.138505 4.951270 10.892314 2.425992 8.732565 30 C 10.088159 5.212569 12.075767 2.799652 9.808545 31 C 11.323466 6.617428 13.335113 4.228213 10.894356 32 H 4.797789 4.233791 4.856988 5.688929 5.924569 33 H 3.247337 3.775206 6.101400 4.630871 3.889929 34 H 2.645798 4.497219 5.139896 5.981282 4.132591 35 H 6.304746 4.871473 5.719496 4.864054 6.452097 36 H 5.961842 5.803190 4.323037 6.375250 6.415446 37 H 6.876155 4.697791 5.948929 5.370471 7.496865 38 H 3.671177 5.579696 5.076068 5.536364 3.129333 39 H 4.554646 7.206486 3.375042 7.309911 4.103668 40 H 4.637373 8.530624 2.164082 9.965336 5.932466 41 H 5.520204 9.390013 2.146713 9.746081 5.204375 42 H 1.080769 6.922281 4.803373 8.247414 3.149698 43 H 7.584222 1.081200 9.807877 2.945857 8.443372 44 H 3.135141 8.478650 5.778258 8.578729 1.081214 45 H 9.135264 2.738690 11.322552 2.164548 9.573068 46 H 7.324567 4.028947 8.748522 2.148134 7.000804 47 H 10.886039 5.076699 13.148449 3.409854 10.946972 48 H 9.440736 5.892827 11.027253 3.411061 8.805923 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076459 7.512714 8.386275 33 H 5.731532 4.910498 6.825353 6.149720 7.007710 34 H 7.024382 6.427543 8.244150 7.740389 8.562629 35 H 6.187671 4.660766 7.125539 5.841395 6.979681 36 H 7.661089 6.340302 8.715450 7.574326 8.680298 37 H 6.510414 5.573906 7.606954 6.818173 7.743866 38 H 6.874747 5.163504 7.721816 6.239477 7.448173 39 H 8.704009 6.881461 9.575353 7.946201 9.241389 40 H 11.149883 10.190485 12.375363 11.514543 12.545502 41 H 11.133038 9.363879 12.047859 10.426333 11.729277 42 H 9.279015 8.530618 10.407912 9.744381 10.622043 43 H 2.927629 4.311123 4.259505 5.312225 5.292655 44 H 9.750792 8.196452 10.477622 9.042362 10.155612 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322555 3.301126 0.000000 34 H 9.925560 2.578089 1.778482 0.000000 35 H 8.218947 3.061666 4.289298 4.727586 0.000000 36 H 9.955210 2.501238 4.743043 4.520136 1.775669 37 H 9.049743 2.483911 4.905944 4.855760 1.774303 38 H 8.613332 4.033232 2.566556 3.473929 3.486811 39 H 10.381136 4.310103 4.507687 4.621380 3.490811 40 H 13.895144 4.521076 6.126002 4.662601 6.452911 41 H 12.859395 5.808303 6.570002 6.159629 5.525933 42 H 11.905178 4.726801 3.641128 2.544267 6.711847 43 H 6.626687 5.172364 4.590710 5.262715 5.934190 44 H 11.147092 6.857672 4.779880 5.184206 7.047449 45 H 4.583095 6.842692 5.943363 7.047388 6.647481 46 H 4.597680 5.562936 4.412195 5.915232 3.817475 47 H 2.673675 8.957272 7.720343 9.090139 8.141645 48 H 2.673386 8.041529 6.636296 8.266509 6.066376 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671952 2.394814 0.000000 40 H 4.961526 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731747 2.501129 4.303173 42 H 6.195798 7.016032 4.496750 5.225016 4.233962 43 H 6.849209 5.674941 6.556677 8.261195 9.375901 44 H 7.091618 8.242642 3.648088 4.460365 6.723916 45 H 7.970088 6.712323 7.409546 9.223195 11.207069 46 H 5.513628 4.974542 4.242455 5.853891 9.416089 47 H 9.700358 8.515567 8.757391 10.637762 13.290269 48 H 7.821831 7.237777 6.324312 7.910282 11.839778 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432906 7.586892 0.000000 44 H 5.409546 4.166842 9.274840 0.000000 45 H 11.589673 9.337621 2.281346 10.236758 0.000000 46 H 8.334575 7.935126 4.777520 7.400585 4.298856 47 H 13.105027 11.246251 4.716267 11.429170 2.459481 48 H 10.351815 10.135713 6.332059 8.995385 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936015015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393418425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2813 2472. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001277 -0.000001722 -0.000001366 2 9 0.000000835 -0.000001204 0.000001046 3 9 -0.000000707 0.000000881 0.000002657 4 8 -0.000000565 0.000000767 0.000000595 5 7 0.000000142 -0.000000434 0.000002420 6 7 0.000000059 -0.000000191 -0.000001438 7 7 -0.000000108 0.000000160 0.000002681 8 7 0.000000206 -0.000000582 0.000004217 9 7 -0.000000871 0.000001186 -0.000003349 10 6 -0.000000110 0.000000029 0.000000572 11 6 0.000000140 -0.000000241 -0.000000635 12 6 0.000000514 -0.000000739 0.000001193 13 6 -0.000000269 0.000000245 0.000001123 14 6 -0.000000384 0.000000576 -0.000001263 15 6 0.000000525 -0.000000586 -0.000001151 16 6 0.000000291 -0.000000313 0.000001164 17 6 -0.000000717 0.000001103 0.000001621 18 6 0.000000486 -0.000000698 -0.000001870 19 6 0.000000120 -0.000000181 0.000001881 20 6 -0.000000947 0.000001352 0.000001962 21 6 0.000000684 -0.000000982 0.000003143 22 6 0.000001096 -0.000001582 -0.000001806 23 6 -0.000000541 0.000000665 0.000002241 24 6 0.000000319 -0.000000284 -0.000002170 25 6 -0.000000132 0.000000258 0.000003566 26 6 0.000000594 -0.000000752 -0.000002768 27 6 -0.000000389 0.000000566 -0.000001927 28 6 0.000000291 -0.000000372 -0.000003084 29 6 -0.000000628 0.000000958 -0.000002220 30 6 -0.000000334 0.000000480 -0.000002800 31 6 -0.000000491 0.000000929 -0.000003162 32 1 0.000000549 -0.000000732 -0.000000576 33 1 0.000000559 -0.000000802 0.000000883 34 1 0.000000955 -0.000001323 0.000001078 35 1 -0.000000748 0.000001058 -0.000001297 36 1 -0.000000562 0.000000838 -0.000000882 37 1 -0.000000219 0.000000353 -0.000002079 38 1 -0.000000588 0.000000809 0.000001276 39 1 -0.000001184 0.000001610 0.000001331 40 1 0.000000448 -0.000000680 0.000001979 41 1 -0.000001471 0.000002005 0.000002242 42 1 0.000001057 -0.000001467 0.000002994 43 1 0.000001536 -0.000002107 -0.000002203 44 1 -0.000000588 0.000000752 0.000004193 45 1 0.000001061 -0.000001412 -0.000003036 46 1 -0.000000651 0.000000915 -0.000001440 47 1 0.000000591 -0.000000728 -0.000003556 48 1 -0.000001129 0.000001616 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004217 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000035 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 18 19 72 DE= -7.19D-11 DEPred=-4.48D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00225 0.00353 0.00372 0.00645 Eigenvalues --- 0.00701 0.01012 0.01253 0.01468 0.01540 Eigenvalues --- 0.01818 0.01903 0.01929 0.02047 0.02062 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02179 Eigenvalues --- 0.02185 0.02197 0.02207 0.02222 0.02230 Eigenvalues --- 0.02245 0.02255 0.02267 0.02269 0.02435 Eigenvalues --- 0.02480 0.02511 0.02782 0.03355 0.04068 Eigenvalues --- 0.04898 0.05151 0.05413 0.05626 0.05655 Eigenvalues --- 0.05681 0.05938 0.06213 0.06705 0.06883 Eigenvalues --- 0.07852 0.08541 0.08641 0.09200 0.12583 Eigenvalues --- 0.14304 0.14876 0.15633 0.15968 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16010 0.16019 Eigenvalues --- 0.16058 0.16115 0.16270 0.16350 0.17221 Eigenvalues --- 0.17731 0.20186 0.20707 0.21750 0.22024 Eigenvalues --- 0.22522 0.22758 0.23201 0.23931 0.24219 Eigenvalues --- 0.24442 0.24748 0.24967 0.25003 0.25180 Eigenvalues --- 0.25339 0.25850 0.25941 0.26489 0.27403 Eigenvalues --- 0.28053 0.28734 0.30791 0.31971 0.32196 Eigenvalues --- 0.32884 0.33674 0.34236 0.34452 0.34458 Eigenvalues --- 0.34579 0.34641 0.34891 0.35247 0.35342 Eigenvalues --- 0.35372 0.35410 0.35465 0.35553 0.35577 Eigenvalues --- 0.35693 0.35927 0.35984 0.36162 0.36269 Eigenvalues --- 0.37108 0.41224 0.41955 0.42371 0.42541 Eigenvalues --- 0.43238 0.44664 0.45049 0.45625 0.46051 Eigenvalues --- 0.46563 0.46765 0.47333 0.47477 0.47787 Eigenvalues --- 0.48998 0.49291 0.49769 0.49872 0.52332 Eigenvalues --- 0.53062 0.53798 0.55390 0.56573 0.61134 Eigenvalues --- 0.63251 0.67082 1.26622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.22614039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69062 0.30938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83989 0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 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0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.225922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633120 2.627138 2 9 0 -3.562616 -1.017885 1.751501 3 9 0 -6.953654 -0.906181 -1.480703 4 8 0 -0.769904 0.275557 -1.203628 5 7 0 -2.138746 1.986179 0.763995 6 7 0 1.556314 -1.068445 0.257636 7 7 0 -1.855256 2.696685 -0.349363 8 7 0 -3.726385 3.486129 0.631539 9 7 0 8.613570 0.928096 -1.745834 10 6 0 -1.497814 -0.216163 -0.101789 11 6 0 -0.873093 -1.582562 0.305071 12 6 0 -1.381775 0.793728 1.068043 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802278 -2.536245 -0.888869 15 6 0 0.489298 -1.406002 0.914282 16 6 0 -3.934333 -0.803306 0.467789 17 6 0 -3.417789 -0.208298 -1.772192 18 6 0 2.655890 -0.964236 1.077973 19 6 0 -5.274496 -0.973795 0.158914 20 6 0 -4.752356 -0.368209 -2.134180 21 6 0 -3.260875 2.458877 1.325302 22 6 0 2.411825 -1.233728 2.402343 23 6 0 -5.660372 -0.748566 -1.155948 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836147 3.584628 -0.383369 26 6 0 5.139554 -0.645129 1.221761 27 6 0 3.982847 -0.109150 -0.832838 28 6 0 6.342449 -0.258829 0.652499 29 6 0 5.180362 0.278311 -1.413942 30 6 0 6.367813 0.206434 -0.671252 31 6 0 7.605534 0.604000 -1.263516 32 1 0 -1.531104 -2.008902 1.069149 33 1 0 -0.331255 1.063731 1.198447 34 1 0 -1.765294 0.383513 2.000838 35 1 0 -0.133751 -2.135241 -1.652109 36 1 0 -1.794007 -2.674815 -1.327439 37 1 0 -0.424511 -3.511288 -0.570396 38 1 0 -0.985363 1.225223 -1.278097 39 1 0 -2.686364 0.082961 -2.517840 40 1 0 -5.988726 -1.269226 0.918744 41 1 0 -5.088819 -0.202972 -3.151952 42 1 0 -3.686953 2.035999 2.224019 43 1 0 3.095117 -1.209377 3.239906 44 1 0 -2.900655 4.328060 -1.165783 45 1 0 5.137213 -1.017669 2.241101 46 1 0 3.057373 -0.055784 -1.396097 47 1 0 7.264103 -0.319632 1.222216 48 1 0 5.203999 0.638233 -2.437591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545743 4.266734 6.301749 0.000000 5 N 4.998350 3.467993 6.048781 2.944740 0.000000 6 N 2.562173 5.332695 8.687216 3.058255 4.820850 7 N 5.869880 4.596383 6.344622 2.787403 1.350834 8 N 7.094539 4.644058 5.845444 4.734595 2.188148 9 N 9.345255 12.817086 15.677159 9.421750 11.091937 10 C 3.815814 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593754 2.916355 6.358588 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826788 14 C 3.952736 4.110528 6.391151 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255105 9.944523 4.298704 5.638445 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883938 3.515760 5.730087 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040274 5.810308 23 C 7.505853 3.595327 1.342716 4.996777 4.854571 24 C 3.975753 7.623686 11.078773 5.079776 6.603561 25 C 7.016616 5.125286 6.190749 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453826 7.752869 27 C 4.966828 8.027367 10.984627 4.782690 6.664396 28 C 6.077177 9.994713 13.481690 7.369962 8.774005 29 C 6.285541 9.388281 12.191875 5.953982 7.824932 30 C 6.759532 10.294761 13.392334 7.157877 8.808460 31 C 8.184086 11.681114 14.638913 8.382089 10.048493 32 H 2.797450 2.361093 6.092765 3.311147 4.052532 33 H 3.241731 3.883386 7.410436 2.565852 2.075255 34 H 3.293176 2.292695 6.379931 3.357240 2.058589 35 H 4.400682 4.958847 6.931886 2.533333 5.181088 36 H 4.822417 3.918324 5.456511 3.125510 5.120332 37 H 3.893450 4.632058 7.088367 3.854929 5.911120 38 H 5.145230 4.566424 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762141 5.369353 42 H 5.780649 3.092724 5.749150 4.832918 2.128638 43 H 2.449417 6.824766 11.106479 6.073583 6.613246 44 H 7.958337 6.125999 6.627461 4.578680 3.128731 45 H 4.435367 8.713595 12.651218 6.959355 8.009027 46 H 4.893291 7.393055 10.047437 3.846411 5.986256 47 H 6.780830 10.862116 14.484283 8.413338 9.692281 48 H 7.109437 9.856204 12.292655 6.110787 8.122993 6 7 8 9 10 6 N 0.000000 7 N 5.116978 0.000000 8 N 6.985045 2.255330 0.000000 9 N 7.602955 10.708611 12.824583 0.000000 10 C 3.191123 2.945122 4.383066 10.307875 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571668 2.419601 3.596771 10.384742 1.549791 13 C 4.631378 3.311417 4.125774 11.733300 1.531780 14 C 3.005307 5.365015 6.865205 10.069471 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501061 4.152136 4.297593 12.858761 2.570172 17 C 5.440750 3.592336 4.418364 12.084937 2.544919 18 C 1.375819 5.982480 7.793490 6.859209 4.382317 19 C 6.832179 5.042020 4.744570 14.146506 3.860738 20 C 6.783100 4.579556 4.853632 13.434255 3.840023 21 C 6.065247 2.199277 1.324105 12.360324 3.507252 22 C 2.314948 6.420904 7.942948 7.768043 4.753040 23 C 7.360781 5.196079 4.986788 14.384178 4.326846 24 C 2.448970 6.709130 8.678066 5.391745 5.484664 25 C 6.430839 1.323535 1.353612 11.832560 4.039361 26 C 3.734748 7.909711 9.799007 4.832230 6.781626 27 C 2.827975 6.495375 8.631494 4.832498 5.530237 28 C 4.870162 8.771611 10.742745 3.509812 7.876579 29 C 4.212083 7.515436 9.685258 3.509885 6.823802 30 C 5.063464 8.597896 10.693292 2.592093 7.897529 31 C 6.457866 9.732500 11.845264 1.163531 9.213751 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999036 2.717505 4.209075 9.417912 2.165549 34 H 4.022439 3.298834 3.917536 11.047848 2.202771 35 H 2.764327 5.292281 7.051374 9.268681 2.819046 36 H 4.039498 5.460164 6.747511 11.021510 2.763135 37 H 3.252198 6.374544 7.830125 10.137884 3.497058 38 H 3.752268 1.945368 4.033807 9.614915 1.929741 39 H 5.198973 3.496368 4.752030 11.357762 2.709138 40 H 7.576610 5.867036 5.273905 15.005174 4.724270 41 H 7.518785 5.168988 5.457151 13.820707 4.711580 42 H 6.402819 3.227060 2.154165 12.972665 3.908191 43 H 3.358825 7.255781 8.682410 7.738198 5.766143 44 H 7.142336 2.102566 2.149661 12.019717 4.873398 45 H 4.093842 8.330759 10.071656 5.636196 7.082028 46 H 2.452242 5.727623 7.916807 5.653465 4.738215 47 H 5.836951 9.732972 11.645753 3.491018 8.861991 48 H 4.845885 7.644018 9.863155 3.491092 7.148444 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489371 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560773 3.635429 1.395885 3.611163 4.890498 18 C 3.665164 4.403779 5.861124 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851786 5.829125 20 C 4.740600 4.792197 2.440261 4.674858 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400928 22 C 3.912917 4.503591 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527321 6.982492 5.318025 3.578016 25 C 5.570223 3.465677 4.006424 6.469717 6.135867 26 C 6.153944 6.679945 8.288188 6.583042 4.722113 27 C 5.200570 5.762612 6.971115 5.365757 4.115719 28 C 7.344183 7.806675 9.382509 7.655689 5.970253 29 C 6.562177 7.034738 8.236537 6.632451 5.501238 30 C 7.522262 7.964054 9.362693 7.679834 6.298477 31 C 8.895428 9.286758 10.656458 8.982917 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088793 2.861093 4.219336 3.076711 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636670 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568110 43 H 4.949668 5.363951 7.153194 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339644 6.866907 8.569956 6.883337 4.849161 46 H 4.546821 5.147784 6.111169 4.615937 3.708902 47 H 8.285536 8.718632 10.374658 8.627663 6.868262 48 H 7.027458 7.462309 8.476181 6.967870 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090588 6.840101 4.147092 4.710090 22 C 6.648420 7.243111 1.373371 8.011246 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085485 25 C 4.602657 4.080861 7.279433 5.197965 4.728861 26 C 9.106532 9.076492 2.508205 10.473304 10.449350 27 C 8.053274 7.460672 2.478545 9.350378 8.835405 28 C 10.292853 10.057034 3.777479 11.649387 11.439941 29 C 9.369550 8.619358 3.758526 10.646393 9.979761 30 C 10.413990 9.856068 4.267157 11.731388 11.230696 31 C 11.753572 11.064910 5.695692 13.054038 12.426613 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468719 3.612506 5.446813 5.718653 34 H 2.909211 4.161338 4.713277 4.189208 5.156161 35 H 4.551092 3.809520 4.075132 5.572792 4.968532 36 H 3.362496 2.986332 5.339819 4.149278 3.837068 37 H 4.553003 4.616684 4.323594 5.522057 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347715 4.591190 7.109606 3.980429 5.090108 43 H 7.567212 8.278963 2.219678 8.921795 9.548361 44 H 5.483426 4.605833 7.994875 5.958155 5.140188 45 H 9.245730 9.484180 2.740928 10.617961 10.833672 46 H 7.274394 6.487868 2.665989 8.525306 7.850748 47 H 11.234237 11.094220 4.655314 12.600596 12.476500 48 H 9.696823 8.688763 4.628169 10.915096 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711887 8.834997 0.000000 24 C 7.859907 2.536360 9.745296 0.000000 25 C 2.089800 7.649703 5.229694 8.000085 0.000000 26 C 8.956159 3.029971 11.059050 1.403609 9.169465 27 C 7.982721 3.768180 9.669794 1.403615 7.768184 28 C 10.003120 4.411597 12.148170 2.425137 10.004589 29 C 9.138534 4.951271 10.892316 2.425992 8.732595 30 C 10.088179 5.212570 12.075768 2.799652 9.808564 31 C 11.323488 6.617429 13.335114 4.228213 10.894379 32 H 4.797788 4.233792 4.856990 5.688928 5.924569 33 H 3.247337 3.775204 6.101400 4.630883 3.889929 34 H 2.645798 4.497221 5.139896 5.981291 4.132591 35 H 6.304744 4.871474 5.719491 4.864051 6.452096 36 H 5.961839 5.803191 4.323033 6.375248 6.415446 37 H 6.876154 4.697793 5.948928 5.370465 7.496865 38 H 3.671177 5.579692 5.076068 5.536368 3.129333 39 H 4.554644 7.206483 3.375042 7.309909 4.103666 40 H 4.637371 8.530626 2.164082 9.965340 5.932466 41 H 5.520201 9.390011 2.146713 9.746080 5.204373 42 H 1.080769 6.922284 4.803370 8.247426 3.149698 43 H 7.584222 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478647 5.778257 8.578739 1.081214 45 H 9.135258 2.738689 11.322552 2.164548 9.573058 46 H 7.324601 4.028949 8.748525 2.148134 7.000842 47 H 10.886042 5.076699 13.148449 3.409854 10.946972 48 H 9.440773 5.892828 11.027256 3.411061 8.805965 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731535 4.910523 6.825360 6.149746 7.007727 34 H 7.024386 6.427562 8.244157 7.740409 8.562643 35 H 6.187674 4.660754 7.125540 5.841383 6.979675 36 H 7.661091 6.340293 8.715450 7.574316 8.680293 37 H 6.510416 5.573888 7.606952 6.818154 7.743855 38 H 6.874745 5.163518 7.721816 6.239492 7.448180 39 H 8.704007 6.881461 9.575351 7.946202 9.241388 40 H 11.149885 10.190490 12.375365 11.514548 12.545506 41 H 11.133036 9.363878 12.047857 10.426331 11.729275 42 H 9.279019 8.530643 10.407921 9.744409 10.622063 43 H 2.927628 4.311126 4.259505 5.312227 5.292657 44 H 9.750792 8.196480 10.477627 9.042394 10.155632 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322573 3.301125 0.000000 34 H 9.925575 2.578088 1.778482 0.000000 35 H 8.218941 3.061666 4.289300 4.727587 0.000000 36 H 9.955204 2.501238 4.743044 4.520135 1.775669 37 H 9.049731 2.483912 4.905945 4.855761 1.774302 38 H 8.613341 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310105 4.507687 4.621381 3.490808 40 H 13.895148 4.521077 6.126002 4.662601 6.452906 41 H 12.859393 5.808305 6.570002 6.159629 5.525929 42 H 11.905200 4.726799 3.641128 2.544267 6.711845 43 H 6.626689 5.172364 4.590707 5.262716 5.934191 44 H 11.147115 6.857672 4.779880 5.184206 7.047449 45 H 4.583095 6.842694 5.943357 7.047385 6.647489 46 H 4.597680 5.562933 4.412229 5.915257 3.817454 47 H 2.673675 8.957273 7.720345 9.090142 8.141648 48 H 2.673386 8.041527 6.636328 8.266534 6.066359 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133478 4.671953 2.394814 0.000000 40 H 4.961520 6.181009 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731746 2.501129 4.303173 42 H 6.195794 7.016030 4.496750 5.225014 4.233959 43 H 6.849210 5.674943 6.556672 8.261192 9.375904 44 H 7.091619 8.242642 3.648089 4.460364 6.723915 45 H 7.970095 6.712333 7.409538 9.223191 11.207070 46 H 5.513613 4.974516 4.242478 5.853894 9.416094 47 H 9.700361 8.515569 8.757388 10.637759 13.290271 48 H 7.821817 7.237753 6.324333 7.910284 11.839784 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432905 7.586894 0.000000 44 H 5.409545 4.166842 9.274836 0.000000 45 H 11.589671 9.337617 2.281342 10.236748 0.000000 46 H 8.334574 7.935158 4.777523 7.400624 4.298856 47 H 13.105024 11.246255 4.716266 11.429169 2.459481 48 H 10.351813 10.135748 6.332062 8.995429 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933591668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390995068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3178 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001233 -0.000001737 -0.000001381 2 9 0.000000846 -0.000001203 0.000001049 3 9 -0.000000632 0.000000892 0.000002686 4 8 -0.000000537 0.000000729 0.000000543 5 7 0.000000330 -0.000000679 0.000002504 6 7 0.000000203 -0.000000143 -0.000001393 7 7 -0.000000049 0.000000269 0.000002446 8 7 0.000000450 -0.000000600 0.000004033 9 7 -0.000000791 0.000001227 -0.000003386 10 6 0.000000009 0.000000012 0.000000570 11 6 0.000000147 -0.000000205 -0.000000618 12 6 0.000000533 -0.000000809 0.000001165 13 6 -0.000000164 0.000000291 0.000001167 14 6 -0.000000370 0.000000555 -0.000001276 15 6 0.000000483 -0.000000614 -0.000001097 16 6 0.000000154 -0.000000374 0.000001364 17 6 -0.000000859 0.000001118 0.000001413 18 6 0.000000450 -0.000000708 -0.000001893 19 6 0.000000103 -0.000000163 0.000001832 20 6 -0.000000997 0.000001327 0.000002018 21 6 0.000000421 -0.000000688 0.000003088 22 6 0.000001156 -0.000001559 -0.000001897 23 6 -0.000000538 0.000000685 0.000002163 24 6 0.000000265 -0.000000298 -0.000002174 25 6 -0.000000438 0.000000286 0.000003831 26 6 0.000000582 -0.000000768 -0.000002790 27 6 -0.000000385 0.000000577 -0.000001903 28 6 0.000000322 -0.000000373 -0.000003118 29 6 -0.000000617 0.000000969 -0.000002181 30 6 -0.000000272 0.000000507 -0.000002830 31 6 -0.000000673 0.000000859 -0.000003075 32 1 0.000000516 -0.000000733 -0.000000565 33 1 0.000000591 -0.000000787 0.000000879 34 1 0.000000922 -0.000001350 0.000001112 35 1 -0.000000741 0.000001067 -0.000001300 36 1 -0.000000586 0.000000838 -0.000000888 37 1 -0.000000222 0.000000359 -0.000002069 38 1 -0.000000614 0.000000840 0.000001312 39 1 -0.000001143 0.000001610 0.000001331 40 1 0.000000457 -0.000000673 0.000001981 41 1 -0.000001452 0.000001998 0.000002266 42 1 0.000001057 -0.000001513 0.000003057 43 1 0.000001533 -0.000002104 -0.000002207 44 1 -0.000000546 0.000000677 0.000004228 45 1 0.000001062 -0.000001440 -0.000003035 46 1 -0.000000640 0.000000937 -0.000001424 47 1 0.000000580 -0.000000749 -0.000003569 48 1 -0.000001137 0.000001643 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000028 Search for a local minimum. Step number 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 18 19 73 DE= 6.64D-11 DEPred=-8.23D-12 R=-8.07D+00 Trust test=-8.07D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00262 0.00331 0.00367 0.00634 Eigenvalues --- 0.00701 0.01004 0.01197 0.01466 0.01539 Eigenvalues --- 0.01819 0.01901 0.01926 0.02048 0.02061 Eigenvalues --- 0.02123 0.02130 0.02164 0.02169 0.02177 Eigenvalues --- 0.02184 0.02197 0.02208 0.02222 0.02226 Eigenvalues --- 0.02245 0.02255 0.02265 0.02268 0.02434 Eigenvalues --- 0.02481 0.02511 0.02783 0.03358 0.04060 Eigenvalues --- 0.04901 0.05129 0.05382 0.05623 0.05655 Eigenvalues --- 0.05681 0.05934 0.06210 0.06699 0.06890 Eigenvalues --- 0.07856 0.08502 0.08643 0.09189 0.12448 Eigenvalues --- 0.13789 0.14812 0.15563 0.15964 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16020 Eigenvalues --- 0.16058 0.16116 0.16234 0.16349 0.17213 Eigenvalues --- 0.17687 0.20224 0.20640 0.21649 0.21998 Eigenvalues --- 0.22476 0.22753 0.23110 0.23916 0.24205 Eigenvalues --- 0.24405 0.24733 0.24950 0.25004 0.25181 Eigenvalues --- 0.25323 0.25839 0.25919 0.26432 0.27391 Eigenvalues --- 0.28073 0.28715 0.30797 0.31897 0.32129 Eigenvalues --- 0.32854 0.33675 0.34240 0.34449 0.34453 Eigenvalues --- 0.34573 0.34631 0.34902 0.35202 0.35341 Eigenvalues --- 0.35368 0.35393 0.35465 0.35553 0.35565 Eigenvalues --- 0.35706 0.35919 0.35973 0.36178 0.36252 Eigenvalues --- 0.37191 0.40924 0.41863 0.42323 0.42409 Eigenvalues --- 0.43242 0.44577 0.44969 0.45583 0.46006 Eigenvalues --- 0.46562 0.46587 0.47180 0.47448 0.47783 Eigenvalues --- 0.48775 0.49300 0.49722 0.49797 0.52332 Eigenvalues --- 0.53036 0.53818 0.55072 0.56535 0.61111 Eigenvalues --- 0.63212 0.66883 1.26488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.80972442D-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= 1.45902697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 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-0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 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A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.85307 0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01167 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13915 D30 -0.93648 0.00000 0.00000 0.00000 0.00000 -0.93648 D31 1.22130 0.00000 0.00000 0.00000 0.00000 1.22130 D32 -3.01178 0.00000 0.00000 0.00000 0.00000 -3.01178 D33 -3.00713 0.00000 0.00000 0.00000 0.00000 -3.00713 D34 -0.84935 0.00000 0.00000 0.00000 0.00000 -0.84935 D35 1.20075 0.00000 0.00000 0.00000 0.00000 1.20076 D36 1.16897 0.00000 0.00000 0.00000 0.00000 1.16897 D37 -2.95643 0.00000 0.00000 0.00000 0.00000 -2.95643 D38 -0.90633 0.00000 0.00000 0.00000 0.00000 -0.90633 D39 1.23636 0.00000 0.00000 -0.00000 -0.00000 1.23636 D40 -0.84474 0.00000 0.00000 -0.00000 -0.00000 -0.84474 D41 -2.95500 -0.00000 0.00000 -0.00000 -0.00000 -2.95500 D42 -2.98963 -0.00000 0.00000 0.00000 0.00000 -2.98963 D43 1.21246 0.00000 0.00000 0.00000 0.00000 1.21246 D44 -0.89780 -0.00000 0.00000 0.00000 0.00000 -0.89780 D45 -0.88602 0.00000 0.00000 -0.00000 -0.00000 -0.88603 D46 -2.96712 0.00000 0.00000 -0.00000 -0.00000 -2.96712 D47 1.20580 0.00000 0.00000 -0.00000 -0.00000 1.20580 D48 -3.05703 0.00000 0.00000 0.00000 0.00000 -3.05703 D49 0.07323 0.00000 0.00000 0.00000 0.00000 0.07323 D50 1.15573 0.00000 0.00000 0.00000 0.00000 1.15573 D51 -1.99719 0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.95578 0.00000 0.00000 0.00000 0.00000 -0.95578 D53 2.17448 0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.11578 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98277 -0.00000 0.00000 0.00000 0.00000 -0.98277 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05355 -0.00000 0.00000 0.00000 0.00000 -1.05355 D58 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D59 1.03879 -0.00000 0.00000 0.00000 0.00000 1.03879 D60 -3.12176 0.00000 0.00000 0.00000 0.00000 -3.12176 D61 1.06287 0.00000 0.00000 0.00000 0.00000 1.06287 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87920 0.00000 0.00000 0.00001 0.00001 1.87921 D64 -1.25125 0.00000 0.00000 0.00001 0.00001 -1.25124 D65 -2.23764 0.00000 0.00000 0.00001 0.00001 -2.23763 D66 0.91509 0.00000 0.00000 0.00001 0.00001 0.91510 D67 -0.15525 0.00000 0.00000 0.00001 0.00001 -0.15524 D68 2.99748 0.00000 0.00000 0.00001 0.00001 2.99749 D69 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D70 3.12623 -0.00000 0.00000 -0.00000 -0.00000 3.12623 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D73 -3.12844 -0.00000 0.00000 -0.00000 -0.00000 -3.12844 D74 0.01973 0.00000 0.00000 -0.00000 -0.00000 0.01973 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13252 0.00000 0.00000 -0.00000 -0.00000 -3.13252 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00596 -0.00000 0.00000 0.00000 0.00000 -0.00596 D85 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D86 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D87 3.13050 -0.00000 0.00000 -0.00000 -0.00000 3.13050 D88 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96769 0.00000 0.00000 0.00003 0.00003 -2.96767 D90 0.17594 0.00000 0.00000 0.00003 0.00003 0.17597 D91 0.18847 0.00000 0.00000 0.00003 0.00003 0.18850 D92 -2.95108 0.00000 0.00000 0.00003 0.00003 -2.95105 D93 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13171 D102 0.02247 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.051703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633136 2.627137 2 9 0 -3.562611 -1.017870 1.751509 3 9 0 -6.953661 -0.906174 -1.480684 4 8 0 -0.769905 0.275540 -1.203640 5 7 0 -2.138732 1.986179 0.763979 6 7 0 1.556311 -1.068449 0.257636 7 7 0 -1.855243 2.696677 -0.349385 8 7 0 -3.726364 3.486136 0.631520 9 7 0 8.613560 0.928133 -1.745817 10 6 0 -1.497812 -0.216171 -0.101795 11 6 0 -0.873096 -1.582570 0.305072 12 6 0 -1.381764 0.793726 1.068030 13 6 0 -2.971744 -0.418645 -0.466322 14 6 0 -0.802284 -2.536259 -0.888864 15 6 0 0.489295 -1.406011 0.914282 16 6 0 -3.934332 -0.803299 0.467796 17 6 0 -3.417794 -0.208309 -1.772191 18 6 0 2.655887 -0.964243 1.077973 19 6 0 -5.274497 -0.973784 0.158928 20 6 0 -4.752363 -0.368217 -2.134172 21 6 0 -3.260856 2.458886 1.325287 22 6 0 2.411824 -1.233742 2.402342 23 6 0 -5.660377 -0.748562 -1.155935 24 6 0 3.943018 -0.572128 0.491627 25 6 0 -2.836130 3.584625 -0.383392 26 6 0 5.139554 -0.645160 1.221753 27 6 0 3.982836 -0.109111 -0.832822 28 6 0 6.342448 -0.258850 0.652495 29 6 0 5.180350 0.278359 -1.413922 30 6 0 6.367805 0.206453 -0.671242 31 6 0 7.605525 0.604029 -1.263503 32 1 0 -1.531108 -2.008903 1.069151 33 1 0 -0.331243 1.063726 1.198428 34 1 0 -1.765282 0.383518 2.000830 35 1 0 -0.133755 -2.135261 -1.652105 36 1 0 -1.794014 -2.674826 -1.327434 37 1 0 -0.424522 -3.511301 -0.570385 38 1 0 -0.985360 1.225207 -1.278113 39 1 0 -2.686370 0.082941 -2.517844 40 1 0 -5.988726 -1.269206 0.918762 41 1 0 -5.088829 -0.202985 -3.151945 42 1 0 -3.686933 2.036015 2.224009 43 1 0 3.095116 -1.209391 3.239904 44 1 0 -2.900638 4.328052 -1.165811 45 1 0 5.137217 -1.017733 2.241081 46 1 0 3.057359 -0.055722 -1.396073 47 1 0 7.264106 -0.319678 1.222203 48 1 0 5.203983 0.638312 -2.437561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770987 4.686018 0.000000 4 O 4.545752 4.266735 6.301749 0.000000 5 N 4.998359 3.467992 6.048782 2.944740 0.000000 6 N 2.562173 5.332690 8.687216 3.058254 4.820838 7 N 5.869891 4.596382 6.344623 2.787403 1.350834 8 N 7.094547 4.644057 5.845446 4.734595 2.188148 9 N 9.345253 12.817073 15.677160 9.421744 11.091903 10 C 3.815820 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105569 6.373359 2.395711 3.814237 12 C 3.593762 2.916354 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952732 4.110533 6.391155 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983085 4.293725 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233202 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255098 9.944522 4.298706 5.638436 19 C 6.554622 2.338549 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883945 3.515759 5.730088 4.167410 1.340777 22 C 1.712540 6.013656 10.143840 5.040281 5.810308 23 C 7.505851 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623677 11.078772 5.079775 6.603544 25 C 7.016626 5.125285 6.190750 3.986494 2.087547 26 C 4.702805 8.726238 12.394238 6.453831 7.752867 27 C 4.966827 8.027353 10.984626 4.782679 6.664353 28 C 6.077176 9.994706 13.481691 7.369965 8.773995 29 C 6.285540 9.388266 12.191874 5.953970 7.824887 30 C 6.759531 10.294750 13.392334 7.157872 8.808431 31 C 8.184085 11.681101 14.638913 8.382083 10.048461 32 H 2.797448 2.361093 6.092762 3.311147 4.052533 33 H 3.241744 3.883386 7.410437 2.565852 2.075255 34 H 3.293181 2.292694 6.379931 3.357240 2.058589 35 H 4.400678 4.958852 6.931895 2.533332 5.181087 36 H 4.822413 3.918332 5.456517 3.125506 5.120333 37 H 3.893442 4.632062 7.088370 3.854928 5.911120 38 H 5.145240 4.566424 6.340697 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331751 3.833091 40 H 6.972797 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369355 42 H 5.780654 3.092722 5.749151 4.832918 2.128638 43 H 2.449417 6.824759 11.106476 6.073590 6.613247 44 H 7.958348 6.125998 6.627462 4.578680 3.128731 45 H 4.435367 8.713592 12.651217 6.959364 8.009042 46 H 4.893289 7.393038 10.047435 3.846390 5.986196 47 H 6.780830 10.862111 14.484284 8.413343 9.692281 48 H 7.109436 9.856187 12.292654 6.110769 8.122934 6 7 8 9 10 6 N 0.000000 7 N 5.116968 0.000000 8 N 6.985034 2.255330 0.000000 9 N 7.602955 10.708577 12.824541 0.000000 10 C 3.191119 2.945122 4.383067 10.307865 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571655 2.419601 3.596771 10.384715 1.549791 13 C 4.631376 3.311417 4.125775 11.733294 1.531780 14 C 3.005312 5.365015 6.865206 10.069483 2.546771 15 C 1.297557 4.891397 6.464119 8.861604 2.529175 16 C 5.501058 4.152136 4.297593 12.858753 2.570172 17 C 5.440750 3.592337 4.418367 12.084936 2.544919 18 C 1.375819 5.982473 7.793480 6.859209 4.382315 19 C 6.832177 5.042020 4.744570 14.146500 3.860738 20 C 6.783100 4.579558 4.853634 13.434257 3.840023 21 C 6.065235 2.199277 1.324105 12.360285 3.507252 22 C 2.314948 6.420908 7.942947 7.768041 4.753042 23 C 7.360781 5.196079 4.986789 14.384177 4.326846 24 C 2.448970 6.709115 8.678047 5.391744 5.484659 25 C 6.430828 1.323535 1.353612 11.832521 4.039361 26 C 3.734746 7.909712 9.799005 4.832229 6.781626 27 C 2.827977 6.495331 8.631447 4.832498 5.530223 28 C 4.870161 8.771605 10.742734 3.509812 7.876576 29 C 4.212085 7.515389 9.685207 3.509885 6.823788 30 C 5.063464 8.597868 10.693258 2.592093 7.897520 31 C 6.457866 9.732468 11.845226 1.163531 9.213742 32 H 3.327938 4.925424 5.933475 10.929983 2.141521 33 H 2.999020 2.717506 4.209074 9.417880 2.165549 34 H 4.022426 3.298834 3.917536 11.047820 2.202771 35 H 2.764331 5.292280 7.051375 9.268693 2.819046 36 H 4.039501 5.460163 6.747513 11.021522 2.763134 37 H 3.252206 6.374544 7.830126 10.137906 3.497058 38 H 3.752263 1.945368 4.033807 9.614898 1.929741 39 H 5.198975 3.496370 4.752033 11.357764 2.709138 40 H 7.576607 5.867036 5.273904 15.005167 4.724270 41 H 7.518787 5.168990 5.457154 13.820712 4.711580 42 H 6.402806 3.227060 2.154165 12.972627 3.908191 43 H 3.358825 7.255786 8.682410 7.738194 5.766146 44 H 7.142326 2.102566 2.149661 12.019676 4.873398 45 H 4.093838 8.330778 10.071673 5.636196 7.082032 46 H 2.452247 5.727558 7.916741 5.653465 4.738194 47 H 5.836949 9.732976 11.645753 3.491018 8.861992 48 H 4.845888 7.643953 9.863086 3.491092 7.148426 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060946 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827976 4.486768 17 C 3.560773 3.635430 1.395885 3.611165 4.890498 18 C 3.665163 4.403769 5.861122 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851792 5.829123 20 C 4.740599 4.792197 2.440261 4.674861 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400925 22 C 3.912917 4.503590 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183459 6.522001 24 C 4.924504 5.527305 6.982489 5.318031 3.578016 25 C 5.570223 3.465677 4.006425 6.469718 6.135866 26 C 6.153942 6.679941 8.288188 6.583039 4.722112 27 C 5.200573 5.762577 6.971106 5.365777 4.115720 28 C 7.344182 7.806666 9.382508 7.655689 5.970252 29 C 6.562180 7.034702 8.236528 6.632471 5.501239 30 C 7.522263 7.964031 9.362688 7.679844 6.298477 31 C 8.895428 9.286732 10.656453 8.982929 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745377 1.088794 2.861093 4.219335 3.076706 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703142 3.785982 3.728875 39 H 3.745763 3.881457 2.131143 3.614356 4.907272 40 H 5.161830 5.049957 3.426965 5.636676 6.479467 41 H 5.623755 5.704731 3.426533 5.379607 7.006921 42 H 4.969322 2.862406 3.711433 6.238338 5.568106 43 H 4.949668 5.363951 7.153194 5.830697 3.498211 44 H 6.419492 4.448425 4.798487 7.183214 6.978389 45 H 6.339640 6.866917 8.569958 6.883324 4.849158 46 H 4.546826 5.147736 6.111156 4.615969 3.708904 47 H 8.285534 8.718630 10.374658 8.627658 6.868260 48 H 7.027462 7.462264 8.476169 6.967898 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620363 6.751628 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439580 4.090590 6.840090 4.147092 4.710092 22 C 6.648417 7.243113 1.373371 8.011242 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880777 7.709655 1.467740 9.232258 9.085486 25 C 4.602656 4.080863 7.279426 5.197965 4.728863 26 C 9.106529 9.076494 2.508204 10.473302 10.449352 27 C 8.053264 7.460669 2.478545 9.350371 8.835404 28 C 10.292849 10.057036 3.777478 11.649384 11.439944 29 C 9.369540 8.619355 3.758526 10.646386 9.979760 30 C 10.413983 9.856068 4.267156 11.731383 11.230697 31 C 11.753564 11.064910 5.695692 13.054032 12.426614 32 H 2.755103 3.856806 4.315359 3.989102 4.830074 33 H 4.123331 4.468719 3.612494 5.446813 5.718653 34 H 2.909211 4.161339 4.713264 4.189208 5.156162 35 H 4.551098 3.809525 4.075133 5.572800 4.968539 36 H 3.362503 2.986333 5.339821 4.149286 3.837070 37 H 4.553007 4.616685 4.323599 5.522060 5.572667 38 H 3.982395 2.866324 4.858345 5.029646 4.178774 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404479 1.084606 42 H 3.347715 4.591192 7.109593 3.980429 5.090110 43 H 7.567208 8.278965 2.219677 8.921790 9.548362 44 H 5.483426 4.605835 7.994869 5.958155 5.140190 45 H 9.245730 9.484183 2.740927 10.617960 10.833675 46 H 7.274381 6.487862 2.665989 8.525297 7.850745 47 H 11.234235 11.094223 4.655314 12.600594 12.476504 48 H 9.696811 8.688758 4.628169 10.915088 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711888 8.834996 0.000000 24 C 7.859888 2.536359 9.745295 0.000000 25 C 2.089800 7.649705 5.229695 8.000068 0.000000 26 C 8.956155 3.029972 11.059050 1.403609 9.169466 27 C 7.982676 3.768177 9.669791 1.403615 7.768138 28 C 10.003109 4.411596 12.148170 2.425137 10.004581 29 C 9.138486 4.951268 10.892313 2.425992 8.732544 30 C 10.088147 5.212569 12.075767 2.799652 9.808533 31 C 11.323452 6.617428 13.335112 4.228213 10.894343 32 H 4.797788 4.233791 4.856987 5.688929 5.924569 33 H 3.247337 3.775206 6.101400 4.630863 3.889929 34 H 2.645799 4.497216 5.139896 5.981274 4.132591 35 H 6.304746 4.871473 5.719499 4.864056 6.452097 36 H 5.961842 5.803190 4.323039 6.375253 6.415446 37 H 6.876155 4.697791 5.948930 5.370475 7.496865 38 H 3.671176 5.579698 5.076069 5.536362 3.129333 39 H 4.554647 7.206488 3.375042 7.309912 4.103669 40 H 4.637371 8.530621 2.164082 9.965334 5.932465 41 H 5.520204 9.390013 2.146713 9.746083 5.204376 42 H 1.080769 6.922279 4.803371 8.247406 3.149698 43 H 7.584220 1.081200 9.807875 2.945857 8.443373 44 H 3.135141 8.478650 5.778258 8.578723 1.081214 45 H 9.135272 2.738692 11.322552 2.164547 9.573077 46 H 7.324541 4.028946 8.748520 2.148134 7.000776 47 H 10.886040 5.076700 13.148450 3.409854 10.946976 48 H 9.440710 5.892825 11.027252 3.411061 8.805895 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134354 8.076458 7.512716 8.386275 33 H 5.731532 4.910479 6.825350 6.149702 7.007698 34 H 7.024379 6.427529 8.244145 7.740374 8.562618 35 H 6.187669 4.660776 7.125539 5.841404 6.979685 36 H 7.661087 6.340310 8.715450 7.574334 8.680302 37 H 6.510412 5.573919 7.606954 6.818187 7.743873 38 H 6.874749 5.163493 7.721816 6.239467 7.448167 39 H 8.704011 6.881461 9.575355 7.946202 9.241390 40 H 11.149881 10.190482 12.375361 11.514540 12.545499 41 H 11.133040 9.363880 12.047862 10.426335 11.729280 42 H 9.279013 8.530600 10.407908 9.744362 10.622031 43 H 2.927630 4.311121 4.259505 5.312222 5.292653 44 H 9.750795 8.196433 10.477621 9.042342 10.155601 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322542 3.301127 0.000000 34 H 9.925548 2.578089 1.778482 0.000000 35 H 8.218952 3.061666 4.289296 4.727585 0.000000 36 H 9.955215 2.501238 4.743042 4.520137 1.775669 37 H 9.049751 2.483911 4.905943 4.855760 1.774303 38 H 8.613326 4.033232 2.566554 3.473929 3.486811 39 H 10.381137 4.310102 4.507687 4.621381 3.490812 40 H 13.895141 4.521075 6.126002 4.662601 6.452914 41 H 12.859398 5.808301 6.570002 6.159630 5.525936 42 H 11.905164 4.726800 3.641129 2.544268 6.711846 43 H 6.626685 5.172363 4.590710 5.262712 5.934189 44 H 11.147079 6.857672 4.779879 5.184206 7.047450 45 H 4.583095 6.842689 5.943370 7.047391 6.647474 46 H 4.597680 5.562938 4.412168 5.915213 3.817491 47 H 2.673674 8.957271 7.720343 9.090137 8.141642 48 H 2.673386 8.041531 6.636273 8.266491 6.066390 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133474 4.671952 2.394815 0.000000 40 H 4.961530 6.181013 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731748 2.501129 4.303173 42 H 6.195798 7.016031 4.496750 5.225016 4.233959 43 H 6.849209 5.674941 6.556679 8.261197 9.375898 44 H 7.091618 8.242642 3.648088 4.460367 6.723915 45 H 7.970082 6.712314 7.409551 9.223197 11.207068 46 H 5.513640 4.974563 4.242437 5.853889 9.416085 47 H 9.700356 8.515564 8.757394 10.637765 13.290268 48 H 7.821842 7.237796 6.324297 7.910282 11.839774 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432907 7.586889 0.000000 44 H 5.409548 4.166842 9.274841 0.000000 45 H 11.589674 9.337627 2.281350 10.236769 0.000000 46 H 8.334575 7.935101 4.777517 7.400556 4.298856 47 H 13.105029 11.246251 4.716268 11.429175 2.459481 48 H 10.351816 10.135689 6.332056 8.995355 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938500238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395903550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001249 -0.000001731 -0.000001380 2 9 0.000000813 -0.000001196 0.000000986 3 9 -0.000000706 0.000000878 0.000002656 4 8 -0.000000549 0.000000784 0.000000630 5 7 0.000000375 -0.000000471 0.000002230 6 7 0.000000080 -0.000000194 -0.000001346 7 7 -0.000000261 0.000000115 0.000002861 8 7 0.000000145 -0.000000385 0.000004062 9 7 -0.000000858 0.000001200 -0.000003359 10 6 -0.000000097 0.000000072 0.000000571 11 6 0.000000164 -0.000000253 -0.000000592 12 6 0.000000491 -0.000000638 0.000001212 13 6 -0.000000280 0.000000219 0.000001117 14 6 -0.000000391 0.000000554 -0.000001254 15 6 0.000000448 -0.000000589 -0.000001182 16 6 0.000000323 -0.000000340 0.000001263 17 6 -0.000000739 0.000001108 0.000001586 18 6 0.000000563 -0.000000694 -0.000001834 19 6 0.000000155 -0.000000186 0.000001929 20 6 -0.000000942 0.000001358 0.000001960 21 6 0.000000745 -0.000001055 0.000003142 22 6 0.000001142 -0.000001552 -0.000001932 23 6 -0.000000557 0.000000681 0.000002162 24 6 0.000000222 -0.000000297 -0.000002173 25 6 -0.000000099 0.000000199 0.000003607 26 6 0.000000581 -0.000000748 -0.000002776 27 6 -0.000000374 0.000000560 -0.000001930 28 6 0.000000301 -0.000000409 -0.000002980 29 6 -0.000000765 0.000000942 -0.000002250 30 6 -0.000000377 0.000000464 -0.000002780 31 6 -0.000000375 0.000000953 -0.000003205 32 1 0.000000563 -0.000000729 -0.000000595 33 1 0.000000522 -0.000000822 0.000000883 34 1 0.000000951 -0.000001333 0.000001089 35 1 -0.000000730 0.000001067 -0.000001322 36 1 -0.000000566 0.000000840 -0.000000882 37 1 -0.000000222 0.000000357 -0.000002084 38 1 -0.000000596 0.000000794 0.000001249 39 1 -0.000001188 0.000001612 0.000001337 40 1 0.000000433 -0.000000687 0.000001988 41 1 -0.000001469 0.000002004 0.000002254 42 1 0.000001007 -0.000001507 0.000003092 43 1 0.000001531 -0.000002113 -0.000002194 44 1 -0.000000594 0.000000752 0.000004210 45 1 0.000001074 -0.000001395 -0.000003028 46 1 -0.000000620 0.000000909 -0.000001437 47 1 0.000000597 -0.000000717 -0.000003552 48 1 -0.000001118 0.000001616 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004210 RMS 0.000001454 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 0.000000042 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 18 19 74 DE= -4.59D-11 DEPred=-4.05D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00100 0.00224 0.00359 0.00393 0.00649 Eigenvalues --- 0.00699 0.01013 0.01248 0.01463 0.01540 Eigenvalues --- 0.01818 0.01904 0.01929 0.02048 0.02062 Eigenvalues --- 0.02123 0.02130 0.02164 0.02169 0.02179 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02230 Eigenvalues --- 0.02245 0.02255 0.02268 0.02269 0.02436 Eigenvalues --- 0.02480 0.02511 0.02782 0.03355 0.04069 Eigenvalues --- 0.04900 0.05141 0.05421 0.05629 0.05655 Eigenvalues --- 0.05680 0.05936 0.06221 0.06706 0.06891 Eigenvalues --- 0.07845 0.08534 0.08650 0.09199 0.12586 Eigenvalues --- 0.14251 0.14865 0.15605 0.15968 0.15999 Eigenvalues --- 0.16000 0.16005 0.16007 0.16010 0.16019 Eigenvalues --- 0.16065 0.16119 0.16264 0.16348 0.17224 Eigenvalues --- 0.17715 0.20212 0.20690 0.21701 0.22024 Eigenvalues --- 0.22509 0.22758 0.23176 0.23968 0.24217 Eigenvalues --- 0.24465 0.24745 0.24958 0.25003 0.25192 Eigenvalues --- 0.25342 0.25869 0.25946 0.26469 0.27410 Eigenvalues --- 0.28060 0.28734 0.30812 0.31976 0.32195 Eigenvalues --- 0.32916 0.33686 0.34246 0.34452 0.34461 Eigenvalues --- 0.34591 0.34648 0.34897 0.35235 0.35342 Eigenvalues --- 0.35372 0.35414 0.35470 0.35552 0.35584 Eigenvalues --- 0.35709 0.35929 0.35982 0.36175 0.36281 Eigenvalues --- 0.37249 0.41286 0.41979 0.42364 0.42503 Eigenvalues --- 0.43256 0.44662 0.45027 0.45616 0.46108 Eigenvalues --- 0.46564 0.46812 0.47339 0.47489 0.47813 Eigenvalues --- 0.49063 0.49361 0.49796 0.49901 0.52329 Eigenvalues --- 0.53012 0.53809 0.55359 0.56631 0.61244 Eigenvalues --- 0.63258 0.67176 1.26615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.30097956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24400 0.75600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 -0.00000 0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 0.00000 -0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 0.00000 1.79109 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90091 0.00000 -0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 0.00000 1.85777 A18 1.92589 -0.00000 -0.00000 0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 -0.00000 0.00000 1.88358 A21 1.91744 0.00000 -0.00000 0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 -0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90664 0.00000 -0.00000 0.00000 -0.00000 1.90664 A27 2.14232 0.00000 -0.00000 0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 -0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 -0.00000 0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 0.00000 2.12106 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 -0.00000 0.00000 2.15534 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 -0.00000 0.00000 2.05809 A44 2.09293 -0.00000 -0.00000 0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 -0.00000 0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 -0.00000 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0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000017 0.000004 NO Predicted change in Energy=-1.644566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633127 2.627137 2 9 0 -3.562614 -1.017880 1.751504 3 9 0 -6.953657 -0.906176 -1.480696 4 8 0 -0.769905 0.275551 -1.203633 5 7 0 -2.138740 1.986179 0.763990 6 7 0 1.556313 -1.068447 0.257636 7 7 0 -1.855252 2.696682 -0.349371 8 7 0 -3.726378 3.486131 0.631534 9 7 0 8.613567 0.928109 -1.745827 10 6 0 -1.497813 -0.216166 -0.101792 11 6 0 -0.873094 -1.582565 0.305070 12 6 0 -1.381770 0.793727 1.068038 13 6 0 -2.971744 -0.418642 -0.466323 14 6 0 -0.802280 -2.536250 -0.888869 15 6 0 0.489297 -1.406006 0.914281 16 6 0 -3.934333 -0.803303 0.467791 17 6 0 -3.417791 -0.208301 -1.772192 18 6 0 2.655889 -0.964239 1.077972 19 6 0 -5.274496 -0.973790 0.158920 20 6 0 -4.752359 -0.368211 -2.134177 21 6 0 -3.260867 2.458880 1.325298 22 6 0 2.411824 -1.233734 2.402342 23 6 0 -5.660374 -0.748563 -1.155943 24 6 0 3.943020 -0.572129 0.491625 25 6 0 -2.836141 3.584627 -0.383376 26 6 0 5.139553 -0.645136 1.221760 27 6 0 3.982844 -0.109140 -0.832834 28 6 0 6.342448 -0.258832 0.652500 29 6 0 5.180358 0.278323 -1.413937 30 6 0 6.367810 0.206441 -0.671248 31 6 0 7.605531 0.604011 -1.263511 32 1 0 -1.531106 -2.008903 1.069148 33 1 0 -0.331250 1.063728 1.198440 34 1 0 -1.765289 0.383514 2.000835 35 1 0 -0.133752 -2.135248 -1.652109 36 1 0 -1.794009 -2.674818 -1.327439 37 1 0 -0.424515 -3.511293 -0.570394 38 1 0 -0.985363 1.225218 -1.278103 39 1 0 -2.686367 0.082954 -2.517842 40 1 0 -5.988726 -1.269218 0.918751 41 1 0 -5.088823 -0.202975 -3.151949 42 1 0 -3.686944 2.036004 2.224017 43 1 0 3.095116 -1.209383 3.239905 44 1 0 -2.900650 4.328057 -1.165791 45 1 0 5.137213 -1.017683 2.241097 46 1 0 3.057369 -0.055770 -1.396092 47 1 0 7.264103 -0.319640 1.222215 48 1 0 5.203995 0.638252 -2.437583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998353 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820846 7 N 5.869884 4.596382 6.344621 2.787403 1.350834 8 N 7.094541 4.644056 5.845443 4.734595 2.188148 9 N 9.345254 12.817081 15.677160 9.421748 11.091925 10 C 3.815816 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593756 2.916354 6.358588 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952735 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983083 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638441 19 C 6.554623 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883940 3.515758 5.730087 4.167411 1.340777 22 C 1.712540 6.013659 10.143841 5.040277 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623683 11.078773 5.079776 6.603554 25 C 7.016620 5.125284 6.190748 3.986494 2.087547 26 C 4.702805 8.726241 12.394238 6.453827 7.752866 27 C 4.966828 8.027362 10.984627 4.782687 6.664383 28 C 6.077176 9.994709 13.481690 7.369963 8.773999 29 C 6.285541 9.388276 12.191875 5.953979 7.824918 30 C 6.759532 10.294757 13.392334 7.157876 8.808449 31 C 8.184086 11.681109 14.638913 8.382087 10.048481 32 H 2.797449 2.361094 6.092764 3.311147 4.052532 33 H 3.241736 3.883386 7.410436 2.565851 2.075255 34 H 3.293177 2.292694 6.379931 3.357240 2.058589 35 H 4.400681 4.958849 6.931890 2.533333 5.181088 36 H 4.822416 3.918328 5.456514 3.125508 5.120333 37 H 3.893448 4.632060 7.088369 3.854928 5.911120 38 H 5.145234 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762141 5.369354 42 H 5.780649 3.092722 5.749151 4.832919 2.128638 43 H 2.449417 6.824762 11.106477 6.073586 6.613246 44 H 7.958341 6.125998 6.627460 4.578680 3.128731 45 H 4.435367 8.713592 12.651217 6.959357 8.009028 46 H 4.893290 7.393050 10.047437 3.846406 5.986240 47 H 6.780830 10.862112 14.484283 8.413339 9.692277 48 H 7.109437 9.856199 12.292656 6.110782 8.122976 6 7 8 9 10 6 N 0.000000 7 N 5.116975 0.000000 8 N 6.985041 2.255330 0.000000 9 N 7.602955 10.708599 12.824568 0.000000 10 C 3.191122 2.945122 4.383066 10.307872 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571663 2.419602 3.596771 10.384732 1.549791 13 C 4.631378 3.311416 4.125774 11.733298 1.531780 14 C 3.005309 5.365015 6.865205 10.069475 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152135 4.297592 12.858758 2.570172 17 C 5.440751 3.592336 4.418365 12.084937 2.544919 18 C 1.375819 5.982478 7.793486 6.859209 4.382316 19 C 6.832178 5.042019 4.744569 14.146504 3.860738 20 C 6.783100 4.579556 4.853632 13.434256 3.840023 21 C 6.065242 2.199277 1.324105 12.360309 3.507252 22 C 2.314948 6.420906 7.942947 7.768042 4.753040 23 C 7.360781 5.196078 4.986787 14.384178 4.326846 24 C 2.448970 6.709125 8.678059 5.391744 5.484662 25 C 6.430835 1.323535 1.353612 11.832547 4.039361 26 C 3.734747 7.909709 9.799003 4.832230 6.781625 27 C 2.827975 6.495363 8.631480 4.832498 5.530233 28 C 4.870162 8.771607 10.742738 3.509812 7.876577 29 C 4.212083 7.515422 9.685243 3.509885 6.823798 30 C 5.063464 8.597887 10.693280 2.592093 7.897525 31 C 6.457866 9.732489 11.845251 1.163531 9.213748 32 H 3.327937 4.925423 5.933474 10.929982 2.141521 33 H 2.999029 2.717506 4.209075 9.417900 2.165549 34 H 4.022434 3.298834 3.917536 11.047837 2.202771 35 H 2.764328 5.292281 7.051375 9.268685 2.819046 36 H 4.039499 5.460163 6.747512 11.021514 2.763135 37 H 3.252201 6.374544 7.830125 10.137892 3.497058 38 H 3.752267 1.945368 4.033808 9.614909 1.929741 39 H 5.198974 3.496369 4.752031 11.357763 2.709138 40 H 7.576609 5.867035 5.273903 15.005171 4.724270 41 H 7.518786 5.168988 5.457152 13.820710 4.711580 42 H 6.402814 3.227060 2.154165 12.972651 3.908191 43 H 3.358825 7.255783 8.682409 7.738197 5.766144 44 H 7.142333 2.102566 2.149661 12.019704 4.873398 45 H 4.093841 8.330762 10.071656 5.636196 7.082028 46 H 2.452243 5.727606 7.916789 5.653465 4.738209 47 H 5.836950 9.732970 11.645748 3.491018 8.861990 48 H 4.845885 7.644000 9.863136 3.491092 7.148439 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403775 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400926 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527314 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153943 6.679941 8.288188 6.583043 4.722113 27 C 5.200571 5.762601 6.971112 5.365763 4.115719 28 C 7.344183 7.806670 9.382508 7.655690 5.970253 29 C 6.562178 7.034726 8.236534 6.632457 5.501238 30 C 7.522263 7.964045 9.362691 7.679838 6.298477 31 C 8.895428 9.286748 10.656456 8.982922 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187907 2.617944 34 H 2.745377 1.088793 2.861093 4.219335 3.076708 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479468 41 H 5.623755 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568108 43 H 4.949668 5.363950 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978389 45 H 6.339643 6.866907 8.569956 6.883335 4.849161 46 H 4.546822 5.147770 6.111166 4.615945 3.708902 47 H 8.285536 8.718628 10.374657 8.627663 6.868261 48 H 7.027459 7.462295 8.476178 6.967878 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090589 6.840096 4.147091 4.710091 22 C 6.648418 7.243111 1.373371 8.011244 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602655 4.080861 7.279431 5.197964 4.728861 26 C 9.106530 9.076493 2.508205 10.473302 10.449351 27 C 8.053271 7.460672 2.478545 9.350376 8.835405 28 C 10.292851 10.057035 3.777479 11.649385 11.439942 29 C 9.369547 8.619358 3.758526 10.646391 9.979761 30 C 10.413988 9.856069 4.267157 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426614 32 H 2.755105 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909211 4.161339 4.713271 4.189208 5.156162 35 H 4.551095 3.809522 4.075132 5.572796 4.968535 36 H 3.362500 2.986332 5.339820 4.149282 3.837069 37 H 4.553005 4.616684 4.323596 5.522058 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347715 4.591191 7.109600 3.980428 5.090109 43 H 7.567210 8.278964 2.219678 8.921792 9.548361 44 H 5.483425 4.605833 7.994873 5.958153 5.140188 45 H 9.245729 9.484181 2.740927 10.617960 10.833673 46 H 7.274391 6.487867 2.665989 8.525303 7.850748 47 H 11.234235 11.094221 4.655314 12.600594 12.476502 48 H 9.696820 8.688763 4.628169 10.915094 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711887 8.834996 0.000000 24 C 7.859899 2.536360 9.745296 0.000000 25 C 2.089800 7.649703 5.229693 8.000079 0.000000 26 C 8.956154 3.029971 11.059050 1.403609 9.169463 27 C 7.982707 3.768179 9.669794 1.403615 7.768171 28 C 10.003113 4.411596 12.148170 2.425137 10.004584 29 C 9.138519 4.951270 10.892315 2.425992 8.732581 30 C 10.088167 5.212570 12.075768 2.799652 9.808554 31 C 11.323475 6.617429 13.335114 4.228213 10.894367 32 H 4.797788 4.233791 4.856989 5.688929 5.924569 33 H 3.247337 3.775204 6.101400 4.630875 3.889929 34 H 2.645798 4.497218 5.139896 5.981284 4.132591 35 H 6.304745 4.871474 5.719495 4.864053 6.452097 36 H 5.961840 5.803191 4.323036 6.375250 6.415446 37 H 6.876154 4.697793 5.948929 5.370469 7.496865 38 H 3.671177 5.579695 5.076068 5.536366 3.129333 39 H 4.554646 7.206485 3.375042 7.309911 4.103668 40 H 4.637370 8.530624 2.164082 9.965338 5.932464 41 H 5.520203 9.390012 2.146713 9.746081 5.204373 42 H 1.080769 6.922280 4.803371 8.247418 3.149698 43 H 7.584220 1.081200 9.807876 2.945858 8.443370 44 H 3.135141 8.478648 5.778256 8.578734 1.081214 45 H 9.135257 2.738689 11.322552 2.164548 9.573060 46 H 7.324585 4.028948 8.748524 2.148134 7.000825 47 H 10.886037 5.076699 13.148449 3.409854 10.946970 48 H 9.440755 5.892828 11.027256 3.411061 8.805946 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512713 8.386275 33 H 5.731531 4.910509 6.825354 6.149731 7.007716 34 H 7.024380 6.427551 8.244150 7.740397 8.562633 35 H 6.187674 4.660760 7.125540 5.841389 6.979678 36 H 7.661091 6.340297 8.715451 7.574321 8.680296 37 H 6.510417 5.573897 7.606955 6.818164 7.743862 38 H 6.874746 5.163512 7.721815 6.239485 7.448176 39 H 8.704008 6.881462 9.575352 7.946203 9.241389 40 H 11.149883 10.190487 12.375363 11.514546 12.545503 41 H 11.133037 9.363880 12.047859 10.426333 11.729278 42 H 9.279013 8.530629 10.407913 9.744394 10.622050 43 H 2.927628 4.311125 4.259504 5.312226 5.292656 44 H 9.750791 8.196467 10.477623 9.042379 10.155622 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322561 3.301126 0.000000 34 H 9.925564 2.578088 1.778482 0.000000 35 H 8.218944 3.061666 4.289299 4.727586 0.000000 36 H 9.955208 2.501238 4.743043 4.520135 1.775669 37 H 9.049739 2.483911 4.905944 4.855760 1.774303 38 H 8.613336 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621381 3.490810 40 H 13.895145 4.521076 6.126002 4.662601 6.452910 41 H 12.859396 5.808304 6.570002 6.159629 5.525932 42 H 11.905186 4.726800 3.641128 2.544267 6.711846 43 H 6.626688 5.172364 4.590708 5.262713 5.934190 44 H 11.147103 6.857672 4.779880 5.184206 7.047449 45 H 4.583095 6.842693 5.943357 7.047383 6.647486 46 H 4.597680 5.562934 4.412211 5.915244 3.817463 47 H 2.673675 8.957273 7.720340 9.090137 8.141648 48 H 2.673386 8.041528 6.636311 8.266520 6.066368 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961525 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195796 7.016030 4.496750 5.225016 4.233959 43 H 6.849210 5.674942 6.556674 8.261194 9.375901 44 H 7.091618 8.242642 3.648089 4.460365 6.723913 45 H 7.970093 6.712331 7.409541 9.223193 11.207068 46 H 5.513620 4.974528 4.242468 5.853894 9.416092 47 H 9.700361 8.515571 8.757389 10.637761 13.290269 48 H 7.821823 7.237765 6.324324 7.910285 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432905 7.586890 0.000000 44 H 5.409545 4.166842 9.274838 0.000000 45 H 11.589672 9.337615 2.281343 10.236751 0.000000 46 H 8.334576 7.935142 4.777522 7.400607 4.298856 47 H 13.105026 11.246248 4.716266 11.429168 2.459481 48 H 10.351816 10.135730 6.332061 8.995409 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935668895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393072251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2510 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2298 1774. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001242 -0.000001731 -0.000001385 2 9 0.000000832 -0.000001197 0.000001009 3 9 -0.000000668 0.000000885 0.000002672 4 8 -0.000000541 0.000000757 0.000000558 5 7 0.000000391 -0.000000584 0.000002358 6 7 0.000000169 -0.000000169 -0.000001368 7 7 -0.000000173 0.000000227 0.000002611 8 7 0.000000333 -0.000000463 0.000003988 9 7 -0.000000812 0.000001219 -0.000003375 10 6 -0.000000022 0.000000043 0.000000581 11 6 0.000000175 -0.000000243 -0.000000597 12 6 0.000000515 -0.000000741 0.000001186 13 6 -0.000000183 0.000000261 0.000001153 14 6 -0.000000382 0.000000561 -0.000001248 15 6 0.000000435 -0.000000599 -0.000001139 16 6 0.000000222 -0.000000375 0.000001381 17 6 -0.000000837 0.000001115 0.000001439 18 6 0.000000528 -0.000000690 -0.000001843 19 6 0.000000084 -0.000000168 0.000001827 20 6 -0.000000995 0.000001333 0.000002009 21 6 0.000000539 -0.000000859 0.000003144 22 6 0.000001153 -0.000001556 -0.000001940 23 6 -0.000000501 0.000000691 0.000002171 24 6 0.000000219 -0.000000300 -0.000002184 25 6 -0.000000275 0.000000210 0.000003763 26 6 0.000000572 -0.000000764 -0.000002800 27 6 -0.000000376 0.000000565 -0.000001873 28 6 0.000000318 -0.000000390 -0.000003070 29 6 -0.000000690 0.000000966 -0.000002216 30 6 -0.000000322 0.000000481 -0.000002787 31 6 -0.000000540 0.000000904 -0.000003141 32 1 0.000000525 -0.000000729 -0.000000574 33 1 0.000000558 -0.000000800 0.000000879 34 1 0.000000929 -0.000001347 0.000001114 35 1 -0.000000732 0.000001072 -0.000001317 36 1 -0.000000587 0.000000838 -0.000000892 37 1 -0.000000221 0.000000355 -0.000002077 38 1 -0.000000607 0.000000823 0.000001289 39 1 -0.000001157 0.000001610 0.000001334 40 1 0.000000454 -0.000000677 0.000001989 41 1 -0.000001450 0.000001999 0.000002272 42 1 0.000001022 -0.000001529 0.000003102 43 1 0.000001528 -0.000002108 -0.000002206 44 1 -0.000000567 0.000000708 0.000004221 45 1 0.000001069 -0.000001432 -0.000003031 46 1 -0.000000631 0.000000933 -0.000001435 47 1 0.000000586 -0.000000742 -0.000003565 48 1 -0.000001127 0.000001638 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004221 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000010 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 18 19 75 DE= -1.41D-11 DEPred=-1.64D-11 R= 8.57D-01 Trust test= 8.57D-01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00136 0.00245 0.00342 0.00361 0.00628 Eigenvalues --- 0.00699 0.01005 0.01195 0.01465 0.01540 Eigenvalues --- 0.01818 0.01905 0.01925 0.02048 0.02061 Eigenvalues --- 0.02123 0.02130 0.02162 0.02169 0.02176 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02225 Eigenvalues --- 0.02245 0.02255 0.02266 0.02269 0.02435 Eigenvalues --- 0.02482 0.02511 0.02783 0.03361 0.04059 Eigenvalues --- 0.04902 0.05129 0.05386 0.05621 0.05655 Eigenvalues --- 0.05681 0.05935 0.06218 0.06699 0.06906 Eigenvalues --- 0.07847 0.08494 0.08653 0.09188 0.12419 Eigenvalues --- 0.13656 0.14813 0.15553 0.15964 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16010 0.16020 Eigenvalues --- 0.16054 0.16115 0.16225 0.16348 0.17225 Eigenvalues --- 0.17689 0.20259 0.20640 0.21629 0.21998 Eigenvalues --- 0.22460 0.22754 0.23089 0.23913 0.24212 Eigenvalues --- 0.24424 0.24739 0.24956 0.25005 0.25191 Eigenvalues --- 0.25331 0.25837 0.25937 0.26423 0.27375 Eigenvalues --- 0.28086 0.28740 0.30815 0.31903 0.32102 Eigenvalues --- 0.32888 0.33675 0.34250 0.34440 0.34453 Eigenvalues --- 0.34568 0.34631 0.34913 0.35183 0.35342 Eigenvalues --- 0.35369 0.35398 0.35464 0.35552 0.35565 Eigenvalues --- 0.35703 0.35912 0.35979 0.36153 0.36257 Eigenvalues --- 0.37173 0.40795 0.41829 0.42274 0.42392 Eigenvalues --- 0.43259 0.44579 0.44961 0.45564 0.46020 Eigenvalues --- 0.46564 0.46611 0.47146 0.47447 0.47767 Eigenvalues --- 0.48768 0.49274 0.49691 0.49808 0.52338 Eigenvalues --- 0.52999 0.53810 0.55081 0.56562 0.61190 Eigenvalues --- 0.63208 0.66930 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.93017216D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36433041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 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2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.02247 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.815394D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633126 2.627137 2 9 0 -3.562614 -1.017879 1.751505 3 9 0 -6.953657 -0.906177 -1.480695 4 8 0 -0.769905 0.275551 -1.203633 5 7 0 -2.138740 1.986179 0.763989 6 7 0 1.556313 -1.068447 0.257636 7 7 0 -1.855251 2.696682 -0.349372 8 7 0 -3.726377 3.486131 0.631532 9 7 0 8.613566 0.928111 -1.745827 10 6 0 -1.497813 -0.216166 -0.101792 11 6 0 -0.873094 -1.582565 0.305071 12 6 0 -1.381770 0.793727 1.068038 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802280 -2.536251 -0.888867 15 6 0 0.489297 -1.406006 0.914282 16 6 0 -3.934333 -0.803303 0.467792 17 6 0 -3.417792 -0.208302 -1.772192 18 6 0 2.655889 -0.964239 1.077973 19 6 0 -5.274496 -0.973791 0.158920 20 6 0 -4.752359 -0.368212 -2.134177 21 6 0 -3.260867 2.458880 1.325296 22 6 0 2.411825 -1.233733 2.402342 23 6 0 -5.660374 -0.748564 -1.155942 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836140 3.584627 -0.383378 26 6 0 5.139554 -0.645141 1.221758 27 6 0 3.982843 -0.109136 -0.832832 28 6 0 6.342448 -0.258836 0.652498 29 6 0 5.180357 0.278329 -1.413935 30 6 0 6.367810 0.206442 -0.671248 31 6 0 7.605531 0.604012 -1.263510 32 1 0 -1.531106 -2.008902 1.069149 33 1 0 -0.331250 1.063729 1.198439 34 1 0 -1.765289 0.383515 2.000835 35 1 0 -0.133752 -2.135249 -1.652108 36 1 0 -1.794010 -2.674819 -1.327437 37 1 0 -0.424515 -3.511293 -0.570392 38 1 0 -0.985363 1.225217 -1.278103 39 1 0 -2.686367 0.082953 -2.517842 40 1 0 -5.988726 -1.269217 0.918752 41 1 0 -5.088823 -0.202977 -3.151949 42 1 0 -3.686945 2.036005 2.224016 43 1 0 3.095116 -1.209382 3.239905 44 1 0 -2.900649 4.328057 -1.165794 45 1 0 5.137214 -1.017692 2.241094 46 1 0 3.057368 -0.055762 -1.396089 47 1 0 7.264104 -0.319648 1.222212 48 1 0 5.203993 0.638262 -2.437580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998353 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820846 7 N 5.869884 4.596383 6.344622 2.787403 1.350834 8 N 7.094542 4.644057 5.845444 4.734595 2.188148 9 N 9.345254 12.817081 15.677160 9.421748 11.091924 10 C 3.815816 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593757 2.916355 6.358588 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952735 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983083 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638441 19 C 6.554623 2.338549 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883941 3.515759 5.730087 4.167410 1.340777 22 C 1.712540 6.013659 10.143841 5.040277 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623683 11.078773 5.079776 6.603554 25 C 7.016620 5.125285 6.190749 3.986494 2.087547 26 C 4.702805 8.726242 12.394238 6.453828 7.752868 27 C 4.966828 8.027361 10.984627 4.782686 6.664380 28 C 6.077176 9.994710 13.481691 7.369963 8.774001 29 C 6.285540 9.388275 12.191875 5.953978 7.824915 30 C 6.759532 10.294757 13.392334 7.157875 8.808449 31 C 8.184086 11.681109 14.638913 8.382087 10.048480 32 H 2.797449 2.361093 6.092764 3.311147 4.052532 33 H 3.241736 3.883386 7.410436 2.565852 2.075255 34 H 3.293178 2.292694 6.379931 3.357240 2.058589 35 H 4.400681 4.958849 6.931890 2.533333 5.181088 36 H 4.822416 3.918328 5.456514 3.125508 5.120333 37 H 3.893447 4.632060 7.088369 3.854928 5.911120 38 H 5.145234 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780650 3.092723 5.749150 4.832918 2.128638 43 H 2.449417 6.824763 11.106478 6.073586 6.613247 44 H 7.958341 6.125998 6.627461 4.578680 3.128731 45 H 4.435367 8.713593 12.651218 6.959358 8.009032 46 H 4.893290 7.393049 10.047437 3.846404 5.986234 47 H 6.780830 10.862113 14.484283 8.413340 9.692280 48 H 7.109437 9.856198 12.292655 6.110781 8.122971 6 7 8 9 10 6 N 0.000000 7 N 5.116974 0.000000 8 N 6.985041 2.255330 0.000000 9 N 7.602955 10.708598 12.824567 0.000000 10 C 3.191122 2.945122 4.383066 10.307871 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571663 2.419602 3.596771 10.384731 1.549791 13 C 4.631378 3.311417 4.125775 11.733298 1.531780 14 C 3.005309 5.365015 6.865205 10.069476 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152136 4.297593 12.858758 2.570172 17 C 5.440751 3.592336 4.418365 12.084937 2.544919 18 C 1.375819 5.982478 7.793486 6.859209 4.382316 19 C 6.832178 5.042020 4.744569 14.146504 3.860738 20 C 6.783100 4.579557 4.853632 13.434256 3.840023 21 C 6.065242 2.199277 1.324105 12.360309 3.507252 22 C 2.314948 6.420906 7.942947 7.768042 4.753041 23 C 7.360781 5.196079 4.986788 14.384178 4.326846 24 C 2.448970 6.709124 8.678059 5.391744 5.484662 25 C 6.430835 1.323535 1.353612 11.832545 4.039361 26 C 3.734747 7.909711 9.799005 4.832230 6.781625 27 C 2.827975 6.495359 8.631476 4.832498 5.530232 28 C 4.870162 8.771608 10.742740 3.509812 7.876578 29 C 4.212084 7.515419 9.685239 3.509885 6.823797 30 C 5.063464 8.597886 10.693279 2.592093 7.897525 31 C 6.457866 9.732488 11.845249 1.163531 9.213748 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999029 2.717506 4.209075 9.417899 2.165549 34 H 4.022434 3.298834 3.917536 11.047836 2.202771 35 H 2.764328 5.292281 7.051374 9.268686 2.819046 36 H 4.039499 5.460164 6.747512 11.021515 2.763134 37 H 3.252201 6.374544 7.830125 10.137893 3.497058 38 H 3.752267 1.945368 4.033807 9.614909 1.929741 39 H 5.198974 3.496369 4.752031 11.357763 2.709138 40 H 7.576609 5.867036 5.273903 15.005171 4.724270 41 H 7.518786 5.168989 5.457152 13.820710 4.711580 42 H 6.402814 3.227060 2.154165 12.972650 3.908191 43 H 3.358825 7.255783 8.682410 7.738197 5.766144 44 H 7.142333 2.102566 2.149661 12.019702 4.873398 45 H 4.093841 8.330766 10.071661 5.636196 7.082029 46 H 2.452244 5.727599 7.916783 5.653465 4.738207 47 H 5.836950 9.732973 11.645752 3.491018 8.861991 48 H 4.845886 7.643994 9.863130 3.491092 7.148438 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403775 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153943 6.679943 8.288188 6.583041 4.722113 27 C 5.200571 5.762598 6.971112 5.365765 4.115719 28 C 7.344182 7.806671 9.382509 7.655689 5.970252 29 C 6.562178 7.034724 8.236534 6.632459 5.501238 30 C 7.522263 7.964045 9.362691 7.679838 6.298477 31 C 8.895428 9.286748 10.656456 8.982922 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745377 1.088794 2.861093 4.219336 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479468 41 H 5.623755 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568109 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339642 6.866910 8.569957 6.883333 4.849160 46 H 4.546823 5.147766 6.111164 4.615949 3.708903 47 H 8.285536 8.718630 10.374658 8.627661 6.868261 48 H 7.027460 7.462292 8.476177 6.967881 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090589 6.840097 4.147091 4.710091 22 C 6.648418 7.243112 1.373371 8.011244 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602656 4.080861 7.279431 5.197964 4.728861 26 C 9.106531 9.076493 2.508205 10.473303 10.449351 27 C 8.053270 7.460672 2.478545 9.350376 8.835405 28 C 10.292851 10.057035 3.777478 11.649385 11.439942 29 C 9.369546 8.619357 3.758526 10.646391 9.979761 30 C 10.413988 9.856069 4.267157 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426614 32 H 2.755105 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909211 4.161339 4.713271 4.189208 5.156162 35 H 4.551095 3.809522 4.075132 5.572796 4.968535 36 H 3.362499 2.986332 5.339820 4.149282 3.837069 37 H 4.553005 4.616684 4.323596 5.522058 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347714 4.591190 7.109601 3.980428 5.090109 43 H 7.567210 8.278964 2.219678 8.921793 9.548361 44 H 5.483425 4.605834 7.994873 5.958154 5.140188 45 H 9.245730 9.484181 2.740927 10.617960 10.833673 46 H 7.274390 6.487866 2.665989 8.525303 7.850748 47 H 11.234236 11.094221 4.655314 12.600595 12.476502 48 H 9.696819 8.688762 4.628169 10.915093 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711887 8.834997 0.000000 24 C 7.859899 2.536360 9.745296 0.000000 25 C 2.089800 7.649704 5.229693 8.000079 0.000000 26 C 8.956157 3.029971 11.059050 1.403609 9.169465 27 C 7.982704 3.768179 9.669793 1.403615 7.768167 28 C 10.003115 4.411596 12.148170 2.425137 10.004586 29 C 9.138516 4.951270 10.892315 2.425992 8.732577 30 C 10.088166 5.212570 12.075768 2.799652 9.808553 31 C 11.323474 6.617429 13.335114 4.228213 10.894365 32 H 4.797788 4.233791 4.856989 5.688929 5.924569 33 H 3.247337 3.775205 6.101400 4.630875 3.889929 34 H 2.645799 4.497219 5.139896 5.981284 4.132591 35 H 6.304745 4.871474 5.719495 4.864053 6.452097 36 H 5.961840 5.803191 4.323036 6.375250 6.415446 37 H 6.876154 4.697792 5.948929 5.370469 7.496865 38 H 3.671177 5.579695 5.076068 5.536366 3.129333 39 H 4.554645 7.206485 3.375042 7.309911 4.103668 40 H 4.637370 8.530624 2.164082 9.965338 5.932465 41 H 5.520202 9.390012 2.146713 9.746081 5.204374 42 H 1.080769 6.922281 4.803370 8.247418 3.149698 43 H 7.584221 1.081200 9.807876 2.945858 8.443371 44 H 3.135141 8.478648 5.778257 8.578733 1.081214 45 H 9.135262 2.738690 11.322552 2.164548 9.573065 46 H 7.324579 4.028948 8.748524 2.148134 7.000818 47 H 10.886040 5.076699 13.148449 3.409854 10.946973 48 H 9.440750 5.892827 11.027255 3.411061 8.805939 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512714 8.386275 33 H 5.731533 4.910506 6.825355 6.149729 7.007715 34 H 7.024382 6.427549 8.244151 7.740395 8.562633 35 H 6.187672 4.660762 7.125539 5.841391 6.979679 36 H 7.661090 6.340299 8.715450 7.574322 8.680297 37 H 6.510415 5.573900 7.606953 6.818167 7.743863 38 H 6.874747 5.163509 7.721817 6.239483 7.448176 39 H 8.704009 6.881462 9.575353 7.946202 9.241389 40 H 11.149883 10.190487 12.375364 11.514545 12.545503 41 H 11.133038 9.363879 12.047859 10.426333 11.729278 42 H 9.279016 8.530627 10.407915 9.744391 10.622050 43 H 2.927629 4.311124 4.259504 5.312225 5.292655 44 H 9.750793 8.196463 10.477625 9.042375 10.155620 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322561 3.301126 0.000000 34 H 9.925564 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289299 4.727586 0.000000 36 H 9.955209 2.501238 4.743043 4.520135 1.775669 37 H 9.049740 2.483912 4.905944 4.855760 1.774303 38 H 8.613336 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621381 3.490810 40 H 13.895145 4.521076 6.126002 4.662601 6.452910 41 H 12.859396 5.808304 6.570002 6.159629 5.525932 42 H 11.905186 4.726800 3.641129 2.544267 6.711846 43 H 6.626687 5.172364 4.590708 5.262714 5.934190 44 H 11.147102 6.857672 4.779880 5.184206 7.047449 45 H 4.583095 6.842692 5.943361 7.047386 6.647484 46 H 4.597680 5.562935 4.412206 5.915241 3.817468 47 H 2.673675 8.957272 7.720343 9.090139 8.141646 48 H 2.673386 8.041529 6.636307 8.266517 6.066371 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961525 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195796 7.016030 4.496750 5.225015 4.233958 43 H 6.849210 5.674942 6.556675 8.261194 9.375901 44 H 7.091618 8.242642 3.648088 4.460365 6.723914 45 H 7.970091 6.712327 7.409543 9.223194 11.207069 46 H 5.513623 4.974533 4.242464 5.853893 9.416091 47 H 9.700359 8.515568 8.757391 10.637761 13.290270 48 H 7.821826 7.237769 6.324320 7.910284 11.839780 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432906 7.586892 0.000000 44 H 5.409546 4.166842 9.274838 0.000000 45 H 11.589672 9.337620 2.281344 10.236755 0.000000 46 H 8.334575 7.935137 4.777521 7.400599 4.298856 47 H 13.105026 11.246252 4.716266 11.429171 2.459481 48 H 10.351815 10.135726 6.332060 8.995402 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935486590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392889947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2644. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2511 970. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001242 -0.000001734 -0.000001356 2 9 0.000000854 -0.000001207 0.000001050 3 9 -0.000000593 0.000000895 0.000002695 4 8 -0.000000531 0.000000722 0.000000562 5 7 0.000000456 -0.000000666 0.000002394 6 7 0.000000235 -0.000000150 -0.000001378 7 7 -0.000000115 0.000000313 0.000002467 8 7 0.000000429 -0.000000540 0.000003966 9 7 -0.000000823 0.000001208 -0.000003372 10 6 0.000000050 0.000000050 0.000000547 11 6 0.000000168 -0.000000238 -0.000000614 12 6 0.000000525 -0.000000802 0.000001181 13 6 -0.000000110 0.000000290 0.000001190 14 6 -0.000000372 0.000000558 -0.000001265 15 6 0.000000428 -0.000000608 -0.000001122 16 6 0.000000114 -0.000000398 0.000001428 17 6 -0.000000921 0.000001129 0.000001320 18 6 0.000000520 -0.000000693 -0.000001855 19 6 0.000000072 -0.000000162 0.000001781 20 6 -0.000001015 0.000001321 0.000002056 21 6 0.000000346 -0.000000694 0.000003147 22 6 0.000001163 -0.000001545 -0.000001970 23 6 -0.000000532 0.000000690 0.000002147 24 6 0.000000222 -0.000000301 -0.000002172 25 6 -0.000000368 0.000000199 0.000003867 26 6 0.000000498 -0.000000750 -0.000002809 27 6 -0.000000386 0.000000527 -0.000001832 28 6 0.000000311 -0.000000410 -0.000002948 29 6 -0.000000787 0.000000948 -0.000002279 30 6 -0.000000361 0.000000473 -0.000002779 31 6 -0.000000403 0.000000951 -0.000003201 32 1 0.000000508 -0.000000733 -0.000000564 33 1 0.000000579 -0.000000792 0.000000876 34 1 0.000000916 -0.000001357 0.000001130 35 1 -0.000000735 0.000001073 -0.000001311 36 1 -0.000000595 0.000000840 -0.000000892 37 1 -0.000000222 0.000000360 -0.000002070 38 1 -0.000000625 0.000000846 0.000001310 39 1 -0.000001136 0.000001615 0.000001337 40 1 0.000000464 -0.000000676 0.000001984 41 1 -0.000001440 0.000002001 0.000002279 42 1 0.000001044 -0.000001544 0.000003101 43 1 0.000001514 -0.000002110 -0.000002210 44 1 -0.000000549 0.000000684 0.000004229 45 1 0.000001077 -0.000001408 -0.000003037 46 1 -0.000000615 0.000000921 -0.000001440 47 1 0.000000608 -0.000000722 -0.000003564 48 1 -0.000001108 0.000001630 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000041 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 18 19 76 Trust test= 0.00D+00 RLast= 8.81D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00104 0.00236 0.00356 0.00382 0.00641 Eigenvalues --- 0.00697 0.01011 0.01236 0.01463 0.01542 Eigenvalues --- 0.01819 0.01905 0.01929 0.02048 0.02062 Eigenvalues --- 0.02123 0.02130 0.02164 0.02170 0.02178 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02229 Eigenvalues --- 0.02245 0.02255 0.02268 0.02269 0.02429 Eigenvalues --- 0.02477 0.02511 0.02782 0.03358 0.04057 Eigenvalues --- 0.04892 0.05113 0.05412 0.05627 0.05655 Eigenvalues --- 0.05680 0.05932 0.06224 0.06705 0.06892 Eigenvalues --- 0.07835 0.08523 0.08658 0.09201 0.12503 Eigenvalues --- 0.14009 0.14862 0.15564 0.15968 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16009 0.16023 Eigenvalues --- 0.16077 0.16117 0.16257 0.16366 0.17205 Eigenvalues --- 0.17739 0.20221 0.20695 0.21647 0.22016 Eigenvalues --- 0.22500 0.22755 0.23097 0.23935 0.24217 Eigenvalues --- 0.24421 0.24744 0.24962 0.25006 0.25186 Eigenvalues --- 0.25321 0.25871 0.25988 0.26453 0.27412 Eigenvalues --- 0.28077 0.28690 0.30817 0.31993 0.32187 Eigenvalues --- 0.32937 0.33690 0.34257 0.34453 0.34458 Eigenvalues --- 0.34585 0.34656 0.34901 0.35239 0.35343 Eigenvalues --- 0.35372 0.35419 0.35469 0.35550 0.35568 Eigenvalues --- 0.35707 0.35926 0.35983 0.36170 0.36278 Eigenvalues --- 0.37202 0.41118 0.41923 0.42148 0.42379 Eigenvalues --- 0.43274 0.44676 0.44897 0.45581 0.46103 Eigenvalues --- 0.46568 0.46879 0.47355 0.47538 0.47797 Eigenvalues --- 0.49180 0.49393 0.49785 0.50206 0.52339 Eigenvalues --- 0.53058 0.53930 0.55153 0.56600 0.61358 Eigenvalues --- 0.63237 0.67037 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.49872351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03695769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 -0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 -0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 -0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 -0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00001 0.00001 -3.12646 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 0.00001 0.00001 3.12621 D5 -2.85307 0.00000 0.00000 -0.00001 -0.00001 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00001 -0.00001 -0.76851 D7 1.34133 -0.00000 0.00000 -0.00001 -0.00001 1.34132 D8 3.00613 -0.00000 0.00000 -0.00001 -0.00001 3.00612 D9 0.01314 -0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 D11 1.06826 0.00000 0.00000 -0.00001 -0.00001 1.06825 D12 3.13611 0.00000 0.00000 -0.00001 -0.00001 3.13610 D13 1.94710 -0.00000 0.00000 -0.00002 -0.00002 1.94708 D14 -2.25616 0.00000 0.00000 -0.00002 -0.00002 -2.25618 D15 -0.18830 -0.00000 0.00000 -0.00002 -0.00002 -0.18832 D16 -0.02039 0.00000 0.00000 -0.00000 -0.00000 -0.02039 D17 3.12985 0.00000 0.00000 -0.00000 -0.00000 3.12985 D18 -2.99381 -0.00000 0.00000 0.00001 0.00001 -2.99380 D19 0.15643 -0.00000 0.00000 0.00001 0.00001 0.15644 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12686 -0.00000 0.00000 -0.00001 -0.00001 3.12685 D22 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D23 -3.12777 0.00000 0.00000 -0.00001 -0.00001 -3.12778 D24 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 0.01769 -0.00000 0.00000 0.00000 0.00000 0.01769 D27 -3.13301 -0.00000 0.00000 -0.00000 -0.00000 -3.13301 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93648 -0.00000 0.00000 -0.00001 -0.00001 -0.93649 D31 1.22130 0.00000 0.00000 -0.00001 -0.00001 1.22129 D32 -3.01178 -0.00000 0.00000 -0.00001 -0.00001 -3.01179 D33 -3.00713 -0.00000 0.00000 -0.00001 -0.00001 -3.00714 D34 -0.84935 0.00000 0.00000 -0.00001 -0.00001 -0.84936 D35 1.20075 -0.00000 0.00000 -0.00001 -0.00001 1.20075 D36 1.16897 0.00000 0.00000 -0.00001 -0.00001 1.16896 D37 -2.95643 0.00000 0.00000 -0.00001 -0.00001 -2.95644 D38 -0.90633 -0.00000 0.00000 -0.00001 -0.00001 -0.90634 D39 1.23636 0.00000 0.00000 0.00001 0.00001 1.23637 D40 -0.84474 -0.00000 0.00000 0.00001 0.00001 -0.84473 D41 -2.95500 -0.00000 0.00000 0.00001 0.00001 -2.95499 D42 -2.98963 0.00000 0.00000 0.00000 0.00000 -2.98962 D43 1.21246 0.00000 0.00000 0.00001 0.00001 1.21247 D44 -0.89780 0.00000 0.00000 0.00001 0.00001 -0.89780 D45 -0.88602 0.00000 0.00000 0.00001 0.00001 -0.88602 D46 -2.96712 0.00000 0.00000 0.00001 0.00001 -2.96711 D47 1.20580 0.00000 0.00000 0.00001 0.00001 1.20581 D48 -3.05703 0.00000 0.00000 0.00000 0.00000 -3.05703 D49 0.07323 0.00000 0.00000 0.00000 0.00000 0.07323 D50 1.15573 -0.00000 0.00000 0.00000 0.00000 1.15574 D51 -1.99719 -0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.95578 0.00000 0.00000 -0.00000 -0.00000 -0.95578 D53 2.17448 0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11578 D55 -0.98277 -0.00000 0.00000 -0.00000 -0.00000 -0.98278 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07507 D57 -1.05355 0.00000 0.00000 -0.00000 -0.00000 -1.05355 D58 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D59 1.03879 0.00000 0.00000 -0.00000 -0.00000 1.03879 D60 -3.12176 -0.00000 0.00000 -0.00000 -0.00000 -3.12177 D61 1.06287 -0.00000 0.00000 -0.00000 -0.00000 1.06287 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87920 -0.00000 0.00000 -0.00004 -0.00004 1.87916 D64 -1.25125 -0.00000 0.00000 -0.00004 -0.00004 -1.25129 D65 -2.23764 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0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D85 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D86 -3.12641 -0.00000 0.00000 -0.00001 -0.00001 -3.12642 D87 3.13050 0.00000 0.00000 0.00001 0.00001 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96768 -0.00000 0.00000 -0.00009 -0.00009 -2.96778 D90 0.17595 -0.00000 0.00000 -0.00009 -0.00009 0.17585 D91 0.18848 -0.00000 0.00000 -0.00010 -0.00010 0.18838 D92 -2.95107 -0.00000 0.00000 -0.00010 -0.00010 -2.95117 D93 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13172 0.00000 0.00000 -0.00001 -0.00001 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12117 D105 3.13343 0.00000 0.00000 0.00001 0.00001 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13905 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00001 0.00001 3.12493 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000538 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-2.850470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633074 2.627136 2 9 0 -3.562623 -1.017914 1.751484 3 9 0 -6.953639 -0.906183 -1.480744 4 8 0 -0.769901 0.275605 -1.203600 5 7 0 -2.138779 1.986174 0.764045 6 7 0 1.556325 -1.068440 0.257629 7 7 0 -1.855291 2.696706 -0.349298 8 7 0 -3.726452 3.486088 0.631593 9 7 0 8.613602 0.927996 -1.745869 10 6 0 -1.497815 -0.216144 -0.101778 11 6 0 -0.873084 -1.582546 0.305060 12 6 0 -1.381793 0.793727 1.068074 13 6 0 -2.971740 -0.418627 -0.466326 14 6 0 -0.802262 -2.536208 -0.888895 15 6 0 0.489304 -1.405984 0.914274 16 6 0 -3.934333 -0.803317 0.467772 17 6 0 -3.417778 -0.208264 -1.772195 18 6 0 2.655898 -0.964218 1.077969 19 6 0 -5.274492 -0.973812 0.158885 20 6 0 -4.752341 -0.368181 -2.134195 21 6 0 -3.260928 2.458835 1.325344 22 6 0 2.411825 -1.233687 2.402342 23 6 0 -5.660360 -0.748563 -1.155977 24 6 0 3.943034 -0.572129 0.491617 25 6 0 -2.836202 3.584626 -0.383301 26 6 0 5.139549 -0.645024 1.221792 27 6 0 3.982881 -0.109278 -0.832889 28 6 0 6.342449 -0.258748 0.652523 29 6 0 5.180400 0.278156 -1.414001 30 6 0 6.367835 0.206384 -0.671274 31 6 0 7.605561 0.603923 -1.263546 32 1 0 -1.531093 -2.008902 1.069131 33 1 0 -0.331277 1.063741 1.198485 34 1 0 -1.765310 0.383491 2.000862 35 1 0 -0.133741 -2.135185 -1.652130 36 1 0 -1.793991 -2.674779 -1.327466 37 1 0 -0.424486 -3.511252 -0.570439 38 1 0 -0.985372 1.225269 -1.278055 39 1 0 -2.686351 0.083014 -2.517833 40 1 0 -5.988726 -1.269262 0.918704 41 1 0 -5.088798 -0.202928 -3.151966 42 1 0 -3.687008 2.035930 2.224048 43 1 0 3.095111 -1.209331 3.239909 44 1 0 -2.900717 4.328071 -1.165702 45 1 0 5.137193 -1.017456 2.241171 46 1 0 3.057420 -0.055993 -1.396177 47 1 0 7.264090 -0.319468 1.222271 48 1 0 5.204054 0.637977 -2.437685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545717 4.266733 6.301750 0.000000 5 N 4.998313 3.467983 6.048775 2.944741 0.000000 6 N 2.562173 5.332710 8.687218 3.058263 4.820883 7 N 5.869843 4.596375 6.344614 2.787406 1.350834 8 N 7.094503 4.644032 5.845404 4.734589 2.188148 9 N 9.345259 12.817117 15.677164 9.421772 11.092029 10 C 3.815795 2.888052 5.669543 1.409145 2.451670 11 C 2.840294 3.105571 6.373359 2.395710 3.814237 12 C 3.593718 2.916352 6.358587 2.409017 1.444781 13 C 4.998332 2.372123 4.137907 2.423557 2.826783 14 C 3.952753 4.110525 6.391142 2.829554 4.997041 15 C 1.749198 4.155675 7.834750 2.983074 4.293731 16 C 5.234934 1.353565 3.594927 3.737805 3.330623 17 C 6.233189 3.618401 3.615846 2.751124 3.589416 18 C 2.536748 6.255119 9.944524 4.298699 5.638465 19 C 6.554624 2.338549 2.347869 4.869163 4.354358 20 C 7.394283 4.115347 2.358422 4.140084 4.557793 21 C 5.883903 3.515736 5.730060 4.167406 1.340777 22 C 1.712540 6.013668 10.143841 5.040253 5.810294 23 C 7.505850 3.595327 1.342716 4.996778 4.854565 24 C 3.975754 7.623705 11.078775 5.079780 6.603603 25 C 7.016579 5.125268 6.190722 3.986492 2.087547 26 C 4.702805 8.726249 12.394236 6.453811 7.752857 27 C 4.966832 8.027405 10.984636 4.782728 6.664521 28 C 6.077177 9.994724 13.481689 7.369955 8.774015 29 C 6.285545 9.388320 12.191883 5.954020 7.825062 30 C 6.759535 10.294788 13.392337 7.157893 8.808534 31 C 8.184090 11.681143 14.638917 8.382109 10.048577 32 H 2.797454 2.361097 6.092770 3.311146 4.052529 33 H 3.241692 3.883387 7.410435 2.565846 2.075255 34 H 3.293141 2.292697 6.379937 3.357239 2.058589 35 H 4.400698 4.958843 6.931871 2.533335 5.181089 36 H 4.822430 3.918315 5.456500 3.125519 5.120330 37 H 3.893481 4.632059 7.088362 3.854930 5.911120 38 H 5.145200 4.566421 6.340692 0.976644 2.465663 39 H 6.426901 4.495216 4.501534 2.331755 3.833089 40 H 6.972805 2.577338 2.611558 5.841825 5.044192 41 H 8.346990 5.199734 2.600997 4.762142 5.369350 42 H 5.780615 3.092693 5.749121 4.832911 2.128637 43 H 2.449414 6.824770 11.106477 6.073559 6.613226 44 H 7.958300 6.125981 6.627431 4.578678 3.128730 45 H 4.435366 8.713587 12.651215 6.959325 8.008961 46 H 4.893296 7.393107 10.047451 3.846482 5.986441 47 H 6.780829 10.862118 14.484278 8.413320 9.692260 48 H 7.109442 9.856254 12.292667 6.110844 8.123171 6 7 8 9 10 6 N 0.000000 7 N 5.117011 0.000000 8 N 6.985078 2.255331 0.000000 9 N 7.602954 10.708710 12.824706 0.000000 10 C 3.191137 2.945122 4.383056 10.307902 0.000000 11 C 2.483664 4.439021 5.825752 10.025285 1.556554 12 C 3.571698 2.419602 3.596770 10.384807 1.549791 13 C 4.631386 3.311412 4.125751 11.733318 1.531780 14 C 3.005295 5.365018 6.865189 10.069439 2.546771 15 C 1.297556 4.891401 6.464123 8.861604 2.529175 16 C 5.501071 4.152129 4.297563 12.858784 2.570171 17 C 5.440753 3.592332 4.418338 12.084944 2.544919 18 C 1.375819 5.982497 7.793514 6.859211 4.382322 19 C 6.832186 5.042012 4.744533 14.146523 3.860738 20 C 6.783101 4.579551 4.853599 13.434258 3.840023 21 C 6.065279 2.199278 1.324104 12.360432 3.507243 22 C 2.314947 6.420887 7.942939 7.768048 4.753030 23 C 7.360785 5.196071 4.986750 14.384186 4.326845 24 C 2.448969 6.709172 8.678118 5.391746 5.484676 25 C 6.430871 1.323535 1.353612 11.832678 4.039355 26 C 3.734754 7.909695 9.799000 4.832230 6.781620 27 C 2.827966 6.495510 8.631638 4.832499 5.530277 28 C 4.870166 8.771618 10.742765 3.509812 7.876580 29 C 4.212076 7.515579 9.685417 3.509886 6.823842 30 C 5.063463 8.597975 10.693388 2.592093 7.897550 31 C 6.457865 9.732590 11.845377 1.163531 9.213776 32 H 3.327936 4.925422 5.933461 10.929978 2.141522 33 H 2.999075 2.717503 4.209079 9.417989 2.165548 34 H 4.022465 3.298835 3.917536 11.047908 2.202773 35 H 2.764317 5.292285 7.051361 9.268649 2.819045 36 H 4.039489 5.460166 6.747489 11.021481 2.763136 37 H 3.252175 6.374546 7.830111 10.137829 3.497058 38 H 3.752286 1.945372 4.033805 9.614963 1.929740 39 H 5.198974 3.496368 4.752011 11.357766 2.709139 40 H 7.576618 5.867027 5.273867 15.005194 4.724269 41 H 7.518784 5.168983 5.457119 13.820703 4.711580 42 H 6.402848 3.227061 2.154165 12.972770 3.908179 43 H 3.358825 7.255757 8.682396 7.738209 5.766131 44 H 7.142368 2.102566 2.149661 12.019843 4.873393 45 H 4.093855 8.330688 10.071586 5.636195 7.082008 46 H 2.452225 5.727829 7.917014 5.653466 4.738278 47 H 5.836957 9.732946 11.645736 3.491018 8.861983 48 H 4.845875 7.644219 9.863374 3.491093 7.148499 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905643 3.060938 0.000000 15 C 1.502804 2.891952 3.854835 2.489372 0.000000 16 C 3.163055 3.070240 1.395389 3.827966 4.486774 17 C 3.560773 3.635429 1.395886 3.611158 4.890495 18 C 3.665164 4.403795 5.861128 4.277684 2.217223 19 C 4.445707 4.370804 2.449854 4.851779 5.829128 20 C 4.740599 4.792196 2.440261 4.674851 6.151833 21 C 4.803700 2.523870 3.401985 5.991523 5.400930 22 C 3.912917 4.503578 6.154376 4.781125 2.437235 23 C 5.074265 5.062726 2.795203 5.183447 6.522003 24 C 4.924504 5.527354 6.982500 5.318012 3.578016 25 C 5.570219 3.465676 4.006408 6.469710 6.135868 26 C 6.153950 6.679935 8.288184 6.583062 4.722118 27 C 5.200562 5.762708 6.971141 5.365698 4.115714 28 C 7.344187 7.806683 9.382510 7.655696 5.970256 29 C 6.562169 7.034834 8.236564 6.632393 5.501234 30 C 7.522261 7.964109 9.362707 7.679808 6.298477 31 C 8.895426 9.286819 10.656475 8.982888 7.708679 32 H 1.094787 2.806603 2.638572 2.154788 2.114118 33 H 2.845101 1.092474 3.455583 4.187913 2.617952 34 H 2.745379 1.088794 2.861098 4.219336 3.076715 35 H 2.163940 4.187562 3.522349 1.090994 2.739772 36 H 2.169374 4.235452 2.686797 1.093193 3.442191 37 H 2.165098 4.704679 4.007951 1.093088 2.733412 38 H 3.225320 2.418202 2.703138 3.785985 3.728870 39 H 3.745764 3.881457 2.131144 3.614353 4.907266 40 H 5.161830 5.049957 3.426965 5.636663 6.479474 41 H 5.623755 5.704730 3.426533 5.379598 7.006917 42 H 4.969310 2.862404 3.711411 6.238318 5.568111 43 H 4.949667 5.363933 7.153186 5.830707 3.498211 44 H 6.419488 4.448424 4.798470 7.183206 6.978390 45 H 6.339660 6.866856 8.569943 6.883390 4.849173 46 H 4.546805 5.147928 6.111210 4.615837 3.708891 47 H 8.285544 8.718616 10.374651 8.627687 6.868267 48 H 7.027445 7.462439 8.476218 6.967786 6.135330 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620375 6.751625 0.000000 19 C 1.385823 2.786130 7.983476 0.000000 20 C 2.762012 1.392004 8.096620 2.428506 0.000000 21 C 3.439555 4.090570 6.840125 4.147064 4.710068 22 C 6.648421 7.243101 1.373371 8.011248 8.523763 23 C 2.370385 2.387640 8.613778 1.388701 1.387840 24 C 7.880795 7.709656 1.467740 9.232271 9.085484 25 C 4.602636 4.080842 7.279454 5.197941 4.728838 26 C 9.106533 9.076484 2.508205 10.473305 10.449344 27 C 8.053303 7.460687 2.478545 9.350400 8.835413 28 C 10.292858 10.057029 3.777479 11.649391 11.439936 29 C 9.369579 8.619372 3.758527 10.646416 9.979769 30 C 10.414009 9.856073 4.267158 11.731402 11.230698 31 C 11.753593 11.064917 5.695694 13.054054 12.426615 32 H 2.755110 3.856813 4.315360 3.989109 4.830083 33 H 4.123331 4.468716 3.612528 5.446813 5.718650 34 H 2.909216 4.161344 4.713292 4.189214 5.156167 35 H 4.551084 3.809507 4.075130 5.572781 4.968517 36 H 3.362486 2.986330 5.339817 4.149266 3.837062 37 H 4.553002 4.616681 4.323586 5.522053 5.572661 38 H 3.982392 2.866320 4.858349 5.029643 4.178769 39 H 3.355127 1.084346 6.524270 3.870423 2.149203 40 H 2.154292 3.869938 8.651470 1.083857 3.414789 41 H 3.846526 2.167050 8.857326 3.404479 1.084606 42 H 3.347686 4.591171 7.109630 3.980396 5.090085 43 H 7.567211 8.278952 2.219679 8.921796 9.548352 44 H 5.483406 4.605814 7.994895 5.958129 5.140163 45 H 9.245723 9.484167 2.740930 10.617957 10.833663 46 H 7.274435 6.487894 2.665988 8.525336 7.850764 47 H 11.234236 11.094210 4.655315 12.600595 12.476491 48 H 9.696862 8.688786 4.628170 10.915126 10.011707 21 22 23 24 25 21 C 0.000000 22 C 6.853814 0.000000 23 C 4.711861 8.834996 0.000000 24 C 7.859956 2.536361 9.745300 0.000000 25 C 2.089800 7.649688 5.229668 8.000133 0.000000 26 C 8.956153 3.029967 11.059048 1.403609 9.169453 27 C 7.982853 3.768187 9.669807 1.403615 7.768330 28 C 10.003139 4.411596 12.148169 2.425137 10.004603 29 C 9.138676 4.951278 10.892328 2.425993 8.732754 30 C 10.088265 5.212575 12.075775 2.799653 9.808656 31 C 11.323587 6.617435 13.335121 4.228215 10.894486 32 H 4.797776 4.233794 4.856996 5.688928 5.924561 33 H 3.247342 3.775190 6.101399 4.630925 3.889930 34 H 2.645799 4.497210 5.139902 5.981322 4.132591 35 H 6.304735 4.871483 5.719477 4.864040 6.452090 36 H 5.961820 5.803197 4.323023 6.375237 6.415435 37 H 6.876143 4.697806 5.948923 5.370441 7.496858 38 H 3.671175 5.579672 5.076065 5.536386 3.129332 39 H 4.554632 7.206470 3.375042 7.309907 4.103654 40 H 4.637343 8.530633 2.164082 9.965352 5.932441 41 H 5.520181 9.390002 2.146713 9.746075 5.204351 42 H 1.080769 6.922279 4.803342 8.247473 3.149698 43 H 7.584210 1.081200 9.807875 2.945862 8.443349 44 H 3.135140 8.478631 5.778230 8.578787 1.081214 45 H 9.135194 2.738679 11.322547 2.164549 9.572984 46 H 7.324790 4.028958 8.748545 2.148133 7.001057 47 H 10.886027 5.076696 13.148444 3.409854 10.946949 48 H 9.440966 5.892837 11.027274 3.411062 8.806188 26 27 28 29 30 26 C 0.000000 27 C 2.417978 0.000000 28 C 1.385729 2.792194 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451729 2.451564 1.428562 32 H 6.810355 6.134342 8.076463 7.512704 8.386272 33 H 5.731523 4.910643 6.825369 6.149863 7.007793 34 H 7.024376 6.427648 8.244163 7.740495 8.562693 35 H 6.187697 4.660689 7.125550 5.841319 6.979649 36 H 7.661110 6.340240 8.715458 7.574262 8.680270 37 H 6.510441 5.573795 7.606959 6.818061 7.743811 38 H 6.874729 5.163596 7.721813 6.239572 7.448219 39 H 8.703996 6.881472 9.575342 7.946212 9.241389 40 H 11.149889 10.190514 12.375373 11.514573 12.545523 41 H 11.133027 9.363879 12.047848 10.426331 11.729271 42 H 9.279016 8.530766 10.407941 9.744542 10.622146 43 H 2.927621 4.311140 4.259504 5.312243 5.292666 44 H 9.750778 8.196630 10.477641 9.042561 10.155728 45 H 1.085285 3.406914 2.133561 3.878242 3.390368 46 H 3.396466 1.084717 3.876815 2.149190 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785023 0.000000 33 H 8.322646 3.301125 0.000000 34 H 9.925632 2.578085 1.778482 0.000000 35 H 8.218911 3.061667 4.289308 4.727589 0.000000 36 H 9.955177 2.501236 4.743047 4.520133 1.775669 37 H 9.049681 2.483913 4.905950 4.855761 1.774302 38 H 8.613386 4.033232 2.566551 3.473930 3.486813 39 H 10.381138 4.310109 4.507684 4.621386 3.490798 40 H 13.895167 4.521082 6.126002 4.662607 6.452896 41 H 12.859389 5.808310 6.569999 6.159635 5.525913 42 H 11.905296 4.726782 3.641134 2.544266 6.711831 43 H 6.626700 5.172365 4.590687 5.262700 5.934201 44 H 11.147230 6.857665 4.779880 5.184206 7.047443 45 H 4.583094 6.842710 5.943294 7.047336 6.647545 46 H 4.597681 5.562917 4.412408 5.915381 3.817336 47 H 2.673675 8.957281 7.720326 9.090127 8.141677 48 H 2.673387 8.041513 6.636483 8.266649 6.066265 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983301 4.821820 0.000000 39 H 3.133481 4.671950 2.394812 0.000000 40 H 4.961507 6.181005 6.006828 4.954202 0.000000 41 H 4.504953 6.274161 4.731743 2.501128 4.303173 42 H 6.195768 7.016013 4.496747 5.225001 4.233925 43 H 6.849217 5.674959 6.556647 8.261177 9.375910 44 H 7.091609 8.242635 3.648088 4.460350 6.723889 45 H 7.970144 6.712410 7.409492 9.223176 11.207069 46 H 5.513524 4.974367 4.242611 5.853916 9.416127 47 H 9.700385 8.515602 8.757366 10.637745 13.290274 48 H 7.821737 7.237622 6.324449 7.910303 11.839815 41 42 43 44 45 41 H 0.000000 42 H 5.989911 0.000000 43 H 10.432894 7.586885 0.000000 44 H 5.409519 4.166842 9.274814 0.000000 45 H 11.589662 9.337557 2.281313 10.236671 0.000000 46 H 8.334581 7.935330 4.777541 7.400846 4.298856 47 H 13.105013 11.246243 4.716259 11.429144 2.459478 48 H 10.351817 10.135927 6.332082 8.995668 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865717 0.0628059 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932640654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390043156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000001 -0.000003 -0.000001 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2812 2471. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 5 cycles NFock= 5 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 0.000001142 -0.000001738 -0.000001657 2 9 0.000000714 -0.000001203 0.000000864 3 9 -0.000000920 0.000000842 0.000002626 4 8 -0.000000548 0.000000730 0.000000217 5 7 0.000000007 -0.000000659 0.000002477 6 7 0.000000170 -0.000000093 -0.000001432 7 7 -0.000000134 0.000000089 0.000002719 8 7 0.000000347 -0.000000263 0.000003928 9 7 -0.000000808 0.000001240 -0.000003395 10 6 -0.000000031 -0.000000175 0.000000942 11 6 0.000000140 -0.000000078 -0.000000599 12 6 0.000000654 -0.000000515 0.000001195 13 6 -0.000000300 0.000000268 0.000000781 14 6 -0.000000388 0.000000416 -0.000001259 15 6 0.000000490 -0.000000648 -0.000000803 16 6 0.000000311 -0.000000412 0.000001551 17 6 -0.000000731 0.000001087 0.000001655 18 6 0.000000210 -0.000000748 -0.000001972 19 6 0.000000113 -0.000000172 0.000001907 20 6 -0.000001073 0.000001305 0.000002006 21 6 0.000001137 -0.000001235 0.000003162 22 6 0.000001195 -0.000001625 -0.000001613 23 6 -0.000000209 0.000000784 0.000002124 24 6 0.000000425 -0.000000270 -0.000002205 25 6 -0.000000518 0.000000383 0.000003760 26 6 0.000000881 -0.000000741 -0.000002781 27 6 -0.000000417 0.000000687 -0.000002126 28 6 0.000000231 -0.000000390 -0.000003238 29 6 -0.000000335 0.000000976 -0.000001979 30 6 -0.000000179 0.000000567 -0.000002968 31 6 -0.000001026 0.000000746 -0.000002900 32 1 0.000000561 -0.000000703 -0.000000572 33 1 0.000000493 -0.000000756 0.000000942 34 1 0.000000889 -0.000001396 0.000000994 35 1 -0.000000724 0.000001100 -0.000001311 36 1 -0.000000561 0.000000846 -0.000000880 37 1 -0.000000233 0.000000384 -0.000002080 38 1 -0.000000550 0.000000866 0.000001317 39 1 -0.000001133 0.000001587 0.000001400 40 1 0.000000454 -0.000000685 0.000002019 41 1 -0.000001485 0.000001997 0.000002238 42 1 0.000000949 -0.000001405 0.000003005 43 1 0.000001625 -0.000002075 -0.000002242 44 1 -0.000000553 0.000000744 0.000004157 45 1 0.000001012 -0.000001489 -0.000003009 46 1 -0.000000648 0.000000952 -0.000001428 47 1 0.000000546 -0.000000760 -0.000003566 48 1 -0.000001190 0.000001640 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004157 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000086 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 18 19 77 DE= -2.36D-11 DEPred=-2.85D-11 R= 8.30D-01 Trust test= 8.30D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00251 0.00337 0.00378 0.00641 Eigenvalues --- 0.00697 0.01009 0.01210 0.01466 0.01541 Eigenvalues --- 0.01820 0.01905 0.01926 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02164 0.02169 0.02177 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02227 Eigenvalues --- 0.02245 0.02255 0.02267 0.02269 0.02427 Eigenvalues --- 0.02480 0.02510 0.02780 0.03367 0.04053 Eigenvalues --- 0.04889 0.05100 0.05398 0.05627 0.05655 Eigenvalues --- 0.05681 0.05932 0.06227 0.06701 0.06925 Eigenvalues --- 0.07847 0.08473 0.08652 0.09189 0.12498 Eigenvalues --- 0.13928 0.14773 0.15444 0.15965 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16017 Eigenvalues --- 0.16081 0.16118 0.16236 0.16351 0.17208 Eigenvalues --- 0.17719 0.20247 0.20672 0.21579 0.21977 Eigenvalues --- 0.22475 0.22746 0.23125 0.23931 0.24202 Eigenvalues --- 0.24398 0.24745 0.24956 0.25006 0.25189 Eigenvalues --- 0.25308 0.25847 0.26002 0.26456 0.27416 Eigenvalues --- 0.28083 0.28700 0.30803 0.31961 0.32085 Eigenvalues --- 0.32873 0.33657 0.34252 0.34445 0.34453 Eigenvalues --- 0.34581 0.34626 0.34902 0.35197 0.35341 Eigenvalues --- 0.35370 0.35401 0.35460 0.35540 0.35555 Eigenvalues --- 0.35700 0.35916 0.35974 0.36144 0.36258 Eigenvalues --- 0.37109 0.41017 0.41865 0.42336 0.42424 Eigenvalues --- 0.43269 0.44635 0.44906 0.45515 0.46058 Eigenvalues --- 0.46568 0.46726 0.47319 0.47519 0.47765 Eigenvalues --- 0.49103 0.49221 0.49705 0.49947 0.52325 Eigenvalues --- 0.53055 0.53858 0.55155 0.56548 0.61201 Eigenvalues --- 0.63266 0.67036 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.12098673D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36356 0.63644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50219 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 -0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 -0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 -0.00000 0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 -0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.747841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633121 2.627134 2 9 0 -3.562616 -1.017892 1.751498 3 9 0 -6.953654 -0.906174 -1.480705 4 8 0 -0.769904 0.275563 -1.203627 5 7 0 -2.138748 1.986176 0.764003 6 7 0 1.556315 -1.068446 0.257633 7 7 0 -1.855260 2.696686 -0.349354 8 7 0 -3.726388 3.486125 0.631553 9 7 0 8.613573 0.928087 -1.745836 10 6 0 -1.497814 -0.216162 -0.101790 11 6 0 -0.873092 -1.582563 0.305066 12 6 0 -1.381775 0.793724 1.068046 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802276 -2.536241 -0.888878 15 6 0 0.489298 -1.406003 0.914278 16 6 0 -3.934333 -0.803308 0.467786 17 6 0 -3.417790 -0.208290 -1.772192 18 6 0 2.655890 -0.964236 1.077971 19 6 0 -5.274496 -0.973795 0.158912 20 6 0 -4.752357 -0.368200 -2.134180 21 6 0 -3.260876 2.458872 1.325313 22 6 0 2.411824 -1.233728 2.402340 23 6 0 -5.660372 -0.748561 -1.155950 24 6 0 3.943022 -0.572129 0.491623 25 6 0 -2.836151 3.584628 -0.383355 26 6 0 5.139549 -0.645096 1.221772 27 6 0 3.982854 -0.109185 -0.832851 28 6 0 6.342445 -0.258797 0.652510 29 6 0 5.180369 0.278273 -1.413956 30 6 0 6.367815 0.206430 -0.671254 31 6 0 7.605537 0.603993 -1.263518 32 1 0 -1.531103 -2.008905 1.069141 33 1 0 -0.331255 1.063728 1.198451 34 1 0 -1.765294 0.383505 2.000840 35 1 0 -0.133749 -2.135234 -1.652116 36 1 0 -1.794006 -2.674809 -1.327449 37 1 0 -0.424510 -3.511285 -0.570408 38 1 0 -0.985365 1.225229 -1.278092 39 1 0 -2.686365 0.082971 -2.517840 40 1 0 -5.988726 -1.269229 0.918740 41 1 0 -5.088820 -0.202959 -3.151952 42 1 0 -3.686953 2.035990 2.224029 43 1 0 3.095114 -1.209378 3.239905 44 1 0 -2.900661 4.328062 -1.165767 45 1 0 5.137204 -1.017605 2.241123 46 1 0 3.057384 -0.055845 -1.396120 47 1 0 7.264095 -0.319574 1.222237 48 1 0 5.204011 0.638166 -2.437614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545741 4.266735 6.301749 0.000000 5 N 4.998345 3.467993 6.048779 2.944741 0.000000 6 N 2.562173 5.332696 8.687217 3.058257 4.820852 7 N 5.869876 4.596382 6.344618 2.787403 1.350834 8 N 7.094533 4.644057 5.845440 4.734596 2.188148 9 N 9.345255 12.817088 15.677161 9.421753 11.091945 10 C 3.815812 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593748 2.916355 6.358587 2.409019 1.444781 13 C 4.998341 2.372124 4.137907 2.423557 2.826787 14 C 3.952739 4.110528 6.391152 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234936 1.353564 3.594927 3.737806 3.330629 17 C 6.233198 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255104 9.944523 4.298704 5.638445 19 C 6.554623 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140083 4.557797 21 C 5.883932 3.515760 5.730085 4.167411 1.340777 22 C 1.712540 6.013660 10.143841 5.040273 5.810304 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623686 11.078774 5.079776 6.603563 25 C 7.016612 5.125284 6.190744 3.986495 2.087547 26 C 4.702805 8.726240 12.394237 6.453821 7.752854 27 C 4.966830 8.027373 10.984631 4.782699 6.664419 28 C 6.077177 9.994710 13.481690 7.369959 8.773993 29 C 6.285542 9.388287 12.191878 5.953990 7.824954 30 C 6.759533 10.294763 13.392335 7.157879 8.808465 31 C 8.184087 11.681115 14.638914 8.382092 10.048499 32 H 2.797450 2.361093 6.092766 3.311146 4.052532 33 H 3.241726 3.883387 7.410436 2.565851 2.075255 34 H 3.293170 2.292695 6.379930 3.357240 2.058589 35 H 4.400684 4.958848 6.931888 2.533333 5.181088 36 H 4.822419 3.918325 5.456513 3.125509 5.120332 37 H 3.893454 4.632059 7.088369 3.854929 5.911120 38 H 5.145227 4.566424 6.340694 0.976645 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833088 40 H 6.972800 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780642 3.092724 5.749150 4.832919 2.128638 43 H 2.449416 6.824763 11.106477 6.073581 6.613242 44 H 7.958332 6.125997 6.627455 4.578680 3.128731 45 H 4.435366 8.713586 12.651216 6.959347 8.008998 46 H 4.893293 7.393066 10.047442 3.846429 5.986298 47 H 6.780829 10.862110 14.484281 8.413331 9.692260 48 H 7.109439 9.856213 12.292660 6.110800 8.123028 6 7 8 9 10 6 N 0.000000 7 N 5.116981 0.000000 8 N 6.985048 2.255330 0.000000 9 N 7.602954 10.708621 12.824593 0.000000 10 C 3.191125 2.945122 4.383066 10.307877 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571669 2.419602 3.596771 10.384747 1.549791 13 C 4.631380 3.311415 4.125774 11.733302 1.531780 14 C 3.005306 5.365015 6.865205 10.069467 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501062 4.152134 4.297592 12.858763 2.570172 17 C 5.440752 3.592333 4.418363 12.084939 2.544919 18 C 1.375819 5.982481 7.793490 6.859210 4.382317 19 C 6.832180 5.042017 4.744567 14.146507 3.860738 20 C 6.783101 4.579553 4.853630 13.434257 3.840023 21 C 6.065249 2.199277 1.324105 12.360332 3.507253 22 C 2.314948 6.420901 7.942943 7.768044 4.753038 23 C 7.360783 5.196075 4.986785 14.384179 4.326846 24 C 2.448970 6.709133 8.678068 5.391745 5.484665 25 C 6.430842 1.323535 1.353611 11.832572 4.039361 26 C 3.734749 7.909696 9.798989 4.832230 6.781621 27 C 2.827972 6.495402 8.631521 4.832498 5.530245 28 C 4.870164 8.771600 10.742732 3.509812 7.876575 29 C 4.212081 7.515462 9.685285 3.509885 6.823809 30 C 5.063464 8.597904 10.693299 2.592093 7.897530 31 C 6.457866 9.732509 11.845273 1.163531 9.213753 32 H 3.327937 4.925423 5.933474 10.929981 2.141521 33 H 2.999037 2.717506 4.209075 9.417918 2.165549 34 H 4.022440 3.298835 3.917536 11.047852 2.202771 35 H 2.764326 5.292281 7.051374 9.268677 2.819046 36 H 4.039497 5.460163 6.747511 11.021506 2.763134 37 H 3.252196 6.374544 7.830125 10.137879 3.497058 38 H 3.752271 1.945368 4.033808 9.614920 1.929741 39 H 5.198975 3.496366 4.752030 11.357764 2.709138 40 H 7.576611 5.867034 5.273902 15.005176 4.724270 41 H 7.518787 5.168985 5.457149 13.820709 4.711580 42 H 6.402820 3.227060 2.154165 12.972672 3.908191 43 H 3.358825 7.255778 8.682404 7.738201 5.766141 44 H 7.142339 2.102566 2.149661 12.019730 4.873398 45 H 4.093846 8.330731 10.071622 5.636196 7.082020 46 H 2.452237 5.727671 7.916854 5.653465 4.738229 47 H 5.836953 9.732952 11.645728 3.491018 8.861985 48 H 4.845882 7.644059 9.863199 3.491092 7.148455 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560774 3.635429 1.395886 3.611165 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829125 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503587 6.154380 4.781119 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527322 6.982493 5.318024 3.578016 25 C 5.570223 3.465678 4.006422 6.469717 6.135867 26 C 6.153946 6.679933 8.288185 6.583051 4.722115 27 C 5.200568 5.762629 6.971120 5.365744 4.115717 28 C 7.344184 7.806666 9.382507 7.655695 5.970254 29 C 6.562175 7.034753 8.236542 6.632439 5.501237 30 C 7.522262 7.964058 9.362695 7.679831 6.298477 31 C 8.895427 9.286762 10.656460 8.982914 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088794 2.861093 4.219335 3.076710 35 H 2.163940 4.187558 3.522359 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703140 3.785983 3.728874 39 H 3.745765 3.881456 2.131143 3.614357 4.907271 40 H 5.161830 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704729 3.426533 5.379606 7.006921 42 H 4.969322 2.862406 3.711433 6.238337 5.568110 43 H 4.949667 5.363947 7.153192 5.830700 3.498211 44 H 6.419492 4.448425 4.798484 7.183213 6.978390 45 H 6.339649 6.866885 8.569950 6.883355 4.849165 46 H 4.546816 5.147816 6.111179 4.615911 3.708898 47 H 8.285539 8.718616 10.374653 8.627674 6.868263 48 H 7.027454 7.462334 8.476189 6.967850 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090588 6.840100 4.147090 4.710089 22 C 6.648418 7.243110 1.373371 8.011245 8.523769 23 C 2.370386 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709656 1.467740 9.232262 9.085486 25 C 4.602654 4.080858 7.279434 5.197961 4.728857 26 C 9.106529 9.076490 2.508205 10.473301 10.449349 27 C 8.053279 7.460677 2.478545 9.350383 8.835409 28 C 10.292851 10.057033 3.777479 11.649385 11.439940 29 C 9.369555 8.619363 3.758526 10.646398 9.979764 30 C 10.413992 9.856070 4.267157 11.731389 11.230698 31 C 11.753574 11.064912 5.695692 13.054040 12.426614 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468718 3.612505 5.446812 5.718652 34 H 2.909211 4.161338 4.713275 4.189208 5.156161 35 H 4.551094 3.809521 4.075132 5.572794 4.968534 36 H 3.362497 2.986333 5.339820 4.149280 3.837069 37 H 4.553004 4.616685 4.323595 5.522058 5.572667 38 H 3.982394 2.866322 4.858346 5.029645 4.178771 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347716 4.591191 7.109604 3.980429 5.090109 43 H 7.567210 8.278962 2.219678 8.921793 9.548360 44 H 5.483423 4.605830 7.994876 5.958150 5.140183 45 H 9.245725 9.484176 2.740928 10.617957 10.833670 46 H 7.274404 6.487877 2.665988 8.525313 7.850755 47 H 11.234233 11.094217 4.655315 12.600592 12.476499 48 H 9.696831 8.688770 4.628170 10.915103 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853817 0.000000 23 C 4.711886 8.834996 0.000000 24 C 7.859908 2.536360 9.745297 0.000000 25 C 2.089800 7.649699 5.229689 8.000088 0.000000 26 C 8.956142 3.029969 11.059049 1.403609 9.169449 27 C 7.982745 3.768182 9.669798 1.403615 7.768213 28 C 10.003108 4.411596 12.148169 2.425137 10.004577 29 C 9.138557 4.951273 10.892319 2.425993 8.732624 30 C 10.088184 5.212571 12.075770 2.799652 9.808573 31 C 11.323495 6.617431 13.335115 4.228214 10.894389 32 H 4.797788 4.233792 4.856991 5.688928 5.924568 33 H 3.247337 3.775200 6.101399 4.630884 3.889930 34 H 2.645799 4.497217 5.139896 5.981292 4.132591 35 H 6.304745 4.871476 5.719493 4.864050 6.452097 36 H 5.961840 5.803192 4.323035 6.375247 6.415445 37 H 6.876154 4.697796 5.948929 5.370464 7.496865 38 H 3.671177 5.579690 5.076067 5.536370 3.129334 39 H 4.554645 7.206482 3.375042 7.309911 4.103665 40 H 4.637370 8.530625 2.164082 9.965340 5.932462 41 H 5.520201 9.390010 2.146713 9.746081 5.204369 42 H 1.080769 6.922278 4.803370 8.247426 3.149698 43 H 7.584216 1.081200 9.807876 2.945859 8.443366 44 H 3.135141 8.478644 5.778252 8.578743 1.081214 45 H 9.135226 2.738685 11.322550 2.164548 9.573026 46 H 7.324644 4.028952 8.748531 2.148133 7.000892 47 H 10.886019 5.076697 13.148447 3.409854 10.946949 48 H 9.440811 5.892831 11.027262 3.411061 8.806011 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810351 6.134349 8.076461 7.512710 8.386274 33 H 5.731520 4.910545 6.825350 6.149765 7.007731 34 H 7.024374 6.427577 8.244148 7.740422 8.562646 35 H 6.187683 4.660739 7.125546 5.841369 6.979672 36 H 7.661099 6.340280 8.715456 7.574304 8.680290 37 H 6.510430 5.573868 7.606962 6.818136 7.743852 38 H 6.874737 5.163535 7.721810 6.239508 7.448185 39 H 8.704005 6.881466 9.575350 7.946207 9.241390 40 H 11.149882 10.190494 12.375364 11.514552 12.545507 41 H 11.133035 9.363882 12.047857 10.426335 11.729277 42 H 9.279002 8.530664 10.407908 9.744430 10.622067 43 H 2.927625 4.311130 4.259503 5.312232 5.292659 44 H 9.750776 8.196510 10.477616 9.042425 10.155641 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322578 3.301125 0.000000 34 H 9.925579 2.578087 1.778482 0.000000 35 H 8.218937 3.061666 4.289300 4.727587 0.000000 36 H 9.955201 2.501238 4.743044 4.520134 1.775669 37 H 9.049727 2.483912 4.905945 4.855760 1.774303 38 H 8.613346 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310105 4.507686 4.621380 3.490810 40 H 13.895150 4.521077 6.126002 4.662601 6.452908 41 H 12.859395 5.808306 6.570001 6.159629 5.525931 42 H 11.905206 4.726799 3.641128 2.544267 6.711846 43 H 6.626691 5.172364 4.590703 5.262711 5.934192 44 H 11.147127 6.857671 4.779880 5.184206 7.047449 45 H 4.583094 6.842699 5.943329 7.047363 6.647507 46 H 4.597680 5.562928 4.412269 5.915284 3.817423 47 H 2.673675 8.957276 7.720326 9.090127 8.141660 48 H 2.673386 8.041523 6.636358 8.266556 6.066337 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133478 4.671953 2.394812 0.000000 40 H 4.961522 6.181010 6.006830 4.954202 0.000000 41 H 4.504959 6.274167 4.731745 2.501129 4.303173 42 H 6.195795 7.016030 4.496751 5.225015 4.233959 43 H 6.849211 5.674946 6.556670 8.261191 9.375902 44 H 7.091617 8.242641 3.648089 4.460362 6.723911 45 H 7.970112 6.712361 7.409523 9.223189 11.207066 46 H 5.513589 4.974479 4.242511 5.853902 9.416102 47 H 9.700372 8.515588 8.757377 10.637756 13.290268 48 H 7.821797 7.237724 6.324359 7.910291 11.839790 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432904 7.586887 0.000000 44 H 5.409539 4.166842 9.274833 0.000000 45 H 11.589670 9.337584 2.281331 10.236715 0.000000 46 H 8.334580 7.935196 4.777529 7.400676 4.298856 47 H 13.105023 11.246231 4.716263 11.429145 2.459480 48 H 10.351818 10.135782 6.332068 8.995479 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933478944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390882372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2445 932. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001273 -0.000001716 -0.000001424 2 9 0.000000818 -0.000001192 0.000000994 3 9 -0.000000765 0.000000874 0.000002643 4 8 -0.000000585 0.000000792 0.000000555 5 7 0.000000136 -0.000000420 0.000002369 6 7 0.000000039 -0.000000201 -0.000001444 7 7 -0.000000169 0.000000124 0.000002807 8 7 0.000000120 -0.000000457 0.000004168 9 7 -0.000000805 0.000001203 -0.000003379 10 6 -0.000000135 0.000000035 0.000000631 11 6 0.000000171 -0.000000247 -0.000000604 12 6 0.000000491 -0.000000676 0.000001199 13 6 -0.000000304 0.000000227 0.000001095 14 6 -0.000000381 0.000000585 -0.000001253 15 6 0.000000470 -0.000000598 -0.000001131 16 6 0.000000375 -0.000000310 0.000001200 17 6 -0.000000698 0.000001100 0.000001666 18 6 0.000000521 -0.000000697 -0.000001842 19 6 0.000000106 -0.000000186 0.000001897 20 6 -0.000000931 0.000001357 0.000001937 21 6 0.000000845 -0.000001113 0.000003143 22 6 0.000001100 -0.000001579 -0.000001792 23 6 -0.000000509 0.000000669 0.000002242 24 6 0.000000281 -0.000000283 -0.000002191 25 6 -0.000000068 0.000000227 0.000003518 26 6 0.000000660 -0.000000755 -0.000002755 27 6 -0.000000371 0.000000587 -0.000001946 28 6 0.000000326 -0.000000318 -0.000003239 29 6 -0.000000493 0.000000964 -0.000002155 30 6 -0.000000252 0.000000503 -0.000002828 31 6 -0.000000765 0.000000846 -0.000003038 32 1 0.000000553 -0.000000727 -0.000000582 33 1 0.000000535 -0.000000810 0.000000883 34 1 0.000000968 -0.000001320 0.000001059 35 1 -0.000000751 0.000001054 -0.000001298 36 1 -0.000000563 0.000000835 -0.000000885 37 1 -0.000000217 0.000000344 -0.000002081 38 1 -0.000000563 0.000000797 0.000001271 39 1 -0.000001191 0.000001606 0.000001332 40 1 0.000000443 -0.000000682 0.000001987 41 1 -0.000001474 0.000002001 0.000002244 42 1 0.000001025 -0.000001474 0.000003024 43 1 0.000001547 -0.000002101 -0.000002206 44 1 -0.000000598 0.000000768 0.000004183 45 1 0.000001050 -0.000001433 -0.000003022 46 1 -0.000000669 0.000000924 -0.000001440 47 1 0.000000555 -0.000000742 -0.000003559 48 1 -0.000001151 0.000001613 -0.000001954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004183 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000038 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 18 19 78 DE= -1.00D-11 DEPred=-5.75D-11 R= 1.74D-01 Trust test= 1.74D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00101 0.00229 0.00353 0.00374 0.00645 Eigenvalues --- 0.00697 0.01011 0.01243 0.01472 0.01542 Eigenvalues --- 0.01818 0.01905 0.01927 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02164 0.02169 0.02179 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02229 Eigenvalues --- 0.02245 0.02255 0.02269 0.02269 0.02436 Eigenvalues --- 0.02482 0.02512 0.02781 0.03365 0.04060 Eigenvalues --- 0.04896 0.05145 0.05413 0.05625 0.05657 Eigenvalues --- 0.05681 0.05944 0.06231 0.06706 0.06921 Eigenvalues --- 0.07834 0.08524 0.08665 0.09201 0.12550 Eigenvalues --- 0.14094 0.14849 0.15646 0.15970 0.16000 Eigenvalues --- 0.16000 0.16005 0.16005 0.16008 0.16020 Eigenvalues --- 0.16083 0.16115 0.16263 0.16346 0.17232 Eigenvalues --- 0.17735 0.20247 0.20724 0.21783 0.22033 Eigenvalues --- 0.22508 0.22756 0.23147 0.23911 0.24214 Eigenvalues --- 0.24453 0.24748 0.24958 0.25003 0.25193 Eigenvalues --- 0.25342 0.25871 0.26013 0.26457 0.27405 Eigenvalues --- 0.28055 0.28750 0.30835 0.32021 0.32203 Eigenvalues --- 0.32947 0.33678 0.34247 0.34452 0.34457 Eigenvalues --- 0.34581 0.34626 0.34895 0.35200 0.35342 Eigenvalues --- 0.35374 0.35408 0.35465 0.35552 0.35567 Eigenvalues --- 0.35702 0.35928 0.35982 0.36189 0.36270 Eigenvalues --- 0.37132 0.41061 0.41907 0.42365 0.42626 Eigenvalues --- 0.43270 0.44704 0.45052 0.45641 0.46047 Eigenvalues --- 0.46568 0.46829 0.47309 0.47533 0.47779 Eigenvalues --- 0.49195 0.49348 0.49740 0.49948 0.52345 Eigenvalues --- 0.53118 0.53864 0.55291 0.56608 0.61271 Eigenvalues --- 0.63230 0.67169 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.23582490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81933 0.18067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50219 0.00000 -0.00000 0.00000 0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 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-3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.866809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633103 2.627138 2 9 0 -3.562620 -1.017901 1.751493 3 9 0 -6.953648 -0.906183 -1.480721 4 8 0 -0.769903 0.275575 -1.203617 5 7 0 -2.138760 1.986177 0.764014 6 7 0 1.556318 -1.068442 0.257634 7 7 0 -1.855269 2.696693 -0.349338 8 7 0 -3.726408 3.486118 0.631562 9 7 0 8.613581 0.928056 -1.745849 10 6 0 -1.497815 -0.216156 -0.101784 11 6 0 -0.873090 -1.582556 0.305068 12 6 0 -1.381784 0.793727 1.068055 13 6 0 -2.971742 -0.418637 -0.466325 14 6 0 -0.802272 -2.536231 -0.888878 15 6 0 0.489300 -1.405994 0.914280 16 6 0 -3.934334 -0.803313 0.467781 17 6 0 -3.417785 -0.208284 -1.772193 18 6 0 2.655893 -0.964229 1.077971 19 6 0 -5.274495 -0.973805 0.158901 20 6 0 -4.752351 -0.368197 -2.134186 21 6 0 -3.260894 2.458864 1.325319 22 6 0 2.411826 -1.233713 2.402342 23 6 0 -5.660368 -0.748566 -1.155961 24 6 0 3.943026 -0.572128 0.491621 25 6 0 -2.836165 3.584630 -0.383341 26 6 0 5.139552 -0.645085 1.221774 27 6 0 3.982860 -0.109202 -0.832859 28 6 0 6.342448 -0.258794 0.652509 29 6 0 5.180377 0.278248 -1.413966 30 6 0 6.367821 0.206415 -0.671261 31 6 0 7.605544 0.603970 -1.263528 32 1 0 -1.531099 -2.008902 1.069143 33 1 0 -0.331266 1.063734 1.198464 34 1 0 -1.765304 0.383503 2.000847 35 1 0 -0.133747 -2.135220 -1.652116 36 1 0 -1.794001 -2.674802 -1.327448 37 1 0 -0.424501 -3.511274 -0.570411 38 1 0 -0.985367 1.225241 -1.278080 39 1 0 -2.686359 0.082984 -2.517837 40 1 0 -5.988726 -1.269245 0.918726 41 1 0 -5.088811 -0.202952 -3.151958 42 1 0 -3.686974 2.035976 2.224031 43 1 0 3.095116 -1.209361 3.239907 44 1 0 -2.900674 4.328068 -1.165750 45 1 0 5.137205 -1.017581 2.241129 46 1 0 3.057391 -0.055869 -1.396130 47 1 0 7.264097 -0.319564 1.222238 48 1 0 5.204021 0.638128 -2.437630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454818 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545734 4.266735 6.301749 0.000000 5 N 4.998337 3.467993 6.048779 2.944741 0.000000 6 N 2.562173 5.332701 8.687217 3.058258 4.820863 7 N 5.869866 4.596384 6.344621 2.787404 1.350834 8 N 7.094527 4.644057 5.845436 4.734594 2.188148 9 N 9.345256 12.817099 15.677161 9.421758 11.091973 10 C 3.815808 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395710 3.814237 12 C 3.593742 2.916356 6.358587 2.409019 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826787 14 C 3.952742 4.110524 6.391148 2.829552 4.997042 15 C 1.749197 4.155671 7.834751 2.983078 4.293729 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233197 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255111 9.944524 4.298702 5.638453 19 C 6.554626 2.338548 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140083 4.557796 21 C 5.883927 3.515759 5.730081 4.167410 1.340777 22 C 1.712540 6.013666 10.143843 5.040267 5.810304 23 C 7.505853 3.595327 1.342716 4.996777 4.854569 24 C 3.975754 7.623694 11.078774 5.079777 6.603578 25 C 7.016603 5.125286 6.190744 3.986494 2.087547 26 C 4.702805 8.726247 12.394238 6.453820 7.752864 27 C 4.966830 8.027383 10.984631 4.782706 6.664446 28 C 6.077177 9.994718 13.481690 7.369959 8.774008 29 C 6.285543 9.388297 12.191878 5.953997 7.824984 30 C 6.759534 10.294773 13.392335 7.157883 8.808489 31 C 8.184088 11.681126 14.638914 8.382097 10.048526 32 H 2.797451 2.361093 6.092769 3.311147 4.052531 33 H 3.241716 3.883387 7.410436 2.565851 2.075255 34 H 3.293166 2.292696 6.379931 3.357240 2.058589 35 H 4.400688 4.958843 6.931880 2.533334 5.181088 36 H 4.822421 3.918317 5.456507 3.125514 5.120332 37 H 3.893461 4.632056 7.088366 3.854929 5.911120 38 H 5.145219 4.566425 6.340695 0.976644 2.465662 39 H 6.426910 4.495215 4.501535 2.331752 3.833087 40 H 6.972804 2.577337 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762141 5.369351 42 H 5.780639 3.092721 5.749143 4.832917 2.128638 43 H 2.449416 6.824769 11.106480 6.073575 6.613241 44 H 7.958323 6.125999 6.627457 4.578681 3.128731 45 H 4.435366 8.713592 12.651217 6.959343 8.009001 46 H 4.893293 7.393077 10.047443 3.846440 5.986331 47 H 6.780829 10.862117 14.484281 8.413330 9.692272 48 H 7.109439 9.856225 12.292660 6.110810 8.123065 6 7 8 9 10 6 N 0.000000 7 N 5.116990 0.000000 8 N 6.985058 2.255330 0.000000 9 N 7.602954 10.708648 12.824628 0.000000 10 C 3.191128 2.945123 4.383065 10.307886 0.000000 11 C 2.483664 4.439020 5.825760 10.025286 1.556553 12 C 3.571680 2.419602 3.596771 10.384769 1.549791 13 C 4.631381 3.311416 4.125771 11.733307 1.531780 14 C 3.005302 5.365017 6.865202 10.069458 2.546771 15 C 1.297557 4.891398 6.464123 8.861604 2.529175 16 C 5.501065 4.152136 4.297590 12.858770 2.570172 17 C 5.440751 3.592334 4.418358 12.084939 2.544919 18 C 1.375819 5.982486 7.793499 6.859210 4.382319 19 C 6.832182 5.042020 4.744565 14.146512 3.860738 20 C 6.783100 4.579554 4.853624 13.434255 3.840023 21 C 6.065260 2.199277 1.324105 12.360365 3.507251 22 C 2.314948 6.420898 7.942945 7.768045 4.753037 23 C 7.360783 5.196077 4.986781 14.384180 4.326846 24 C 2.448970 6.709146 8.678085 5.391745 5.484669 25 C 6.430850 1.323535 1.353612 11.832603 4.039361 26 C 3.734750 7.909703 9.799001 4.832229 6.781624 27 C 2.827971 6.495428 8.631550 4.832498 5.530254 28 C 4.870164 8.771612 10.742750 3.509812 7.876579 29 C 4.212080 7.515492 9.685320 3.509885 6.823819 30 C 5.063464 8.597926 10.693327 2.592093 7.897537 31 C 6.457865 9.732534 11.845306 1.163531 9.213761 32 H 3.327936 4.925423 5.933473 10.929979 2.141522 33 H 2.999051 2.717505 4.209075 9.417945 2.165549 34 H 4.022451 3.298834 3.917536 11.047875 2.202771 35 H 2.764323 5.292282 7.051371 9.268668 2.819045 36 H 4.039494 5.460166 6.747507 11.021498 2.763135 37 H 3.252189 6.374545 7.830123 10.137862 3.497058 38 H 3.752274 1.945370 4.033807 9.614933 1.929741 39 H 5.198974 3.496366 4.752025 11.357762 2.709138 40 H 7.576613 5.867036 5.273900 15.005182 4.724269 41 H 7.518785 5.168986 5.457142 13.820705 4.711580 42 H 6.402831 3.227060 2.154165 12.972706 3.908189 43 H 3.358825 7.255773 8.682406 7.738202 5.766140 44 H 7.142347 2.102566 2.149661 12.019762 4.873398 45 H 4.093848 8.330729 10.071625 5.636195 7.082020 46 H 2.452235 5.727705 7.916889 5.653465 4.738241 47 H 5.836953 9.732960 11.645742 3.491018 8.861988 48 H 4.845881 7.644097 9.863241 3.491092 7.148466 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891950 3.854836 2.489372 0.000000 16 C 3.163054 3.070241 1.395389 3.827968 4.486772 17 C 3.560774 3.635428 1.395885 3.611163 4.890497 18 C 3.665164 4.403787 5.861126 4.277685 2.217223 19 C 4.445707 4.370804 2.449854 4.851783 5.829126 20 C 4.740600 4.792196 2.440261 4.674857 6.151835 21 C 4.803707 2.523871 3.402000 5.991533 5.400930 22 C 3.912917 4.503588 6.154381 4.781120 2.437235 23 C 5.074266 5.062726 2.795202 5.183452 6.522003 24 C 4.924504 5.527335 6.982496 5.318020 3.578016 25 C 5.570223 3.465677 4.006422 6.469717 6.135868 26 C 6.153946 6.679942 8.288187 6.583050 4.722116 27 C 5.200567 5.762652 6.971125 5.365734 4.115717 28 C 7.344185 7.806679 9.382510 7.655692 5.970254 29 C 6.562174 7.034778 8.236548 6.632428 5.501236 30 C 7.522262 7.964077 9.362699 7.679824 6.298477 31 C 8.895426 9.286783 10.656465 8.982905 7.708679 32 H 1.094787 2.806603 2.638570 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187911 2.617947 34 H 2.745378 1.088793 2.861093 4.219335 3.076714 35 H 2.163940 4.187560 3.522354 1.090994 2.739771 36 H 2.169375 4.235452 2.686799 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745765 3.881455 2.131143 3.614357 4.907269 40 H 5.161829 5.049957 3.426965 5.636666 6.479471 41 H 5.623757 5.704729 3.426533 5.379604 7.006920 42 H 4.969320 2.862406 3.711428 6.238333 5.568113 43 H 4.949668 5.363947 7.153192 5.830701 3.498211 44 H 6.419492 4.448425 4.798484 7.183213 6.978390 45 H 6.339650 6.866888 8.569951 6.883358 4.849166 46 H 4.546815 5.147844 6.111186 4.615896 3.708898 47 H 8.285539 8.718626 10.374655 8.627673 6.868264 48 H 7.027453 7.462363 8.476196 6.967836 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620371 6.751626 0.000000 19 C 1.385823 2.786129 7.983472 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439577 4.090584 6.840111 4.147087 4.710084 22 C 6.648421 7.243108 1.373371 8.011248 8.523768 23 C 2.370385 2.387640 8.613777 1.388702 1.387840 24 C 7.880788 7.709655 1.467740 9.232266 9.085485 25 C 4.602655 4.080857 7.279440 5.197962 4.728855 26 C 9.106533 9.076489 2.508205 10.473305 10.449348 27 C 8.053286 7.460678 2.478545 9.350387 8.835408 28 C 10.292855 10.057032 3.777479 11.649388 11.439939 29 C 9.369562 8.619364 3.758526 10.646402 9.979764 30 C 10.413998 9.856070 4.267157 11.731394 11.230697 31 C 11.753580 11.064912 5.695692 13.054044 12.426613 32 H 2.755107 3.856812 4.315359 3.989107 4.830081 33 H 4.123331 4.468718 3.612515 5.446813 5.718652 34 H 2.909212 4.161338 4.713286 4.189208 5.156161 35 H 4.551088 3.809516 4.075131 5.572787 4.968527 36 H 3.362490 2.986333 5.339818 4.149272 3.837067 37 H 4.553001 4.616685 4.323590 5.522054 5.572666 38 H 3.982395 2.866322 4.858346 5.029646 4.178772 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651464 1.083857 3.414789 41 H 3.846526 2.167050 8.857329 3.404479 1.084606 42 H 3.347711 4.591185 7.109617 3.980423 5.090102 43 H 7.567213 8.278960 2.219678 8.921797 9.548359 44 H 5.483425 4.605829 7.994881 5.958152 5.140183 45 H 9.245728 9.484175 2.740929 10.617960 10.833669 46 H 7.274411 6.487878 2.665989 8.525318 7.850754 47 H 11.234237 11.094216 4.655315 12.600595 12.476497 48 H 9.696839 8.688772 4.628170 10.915108 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711881 8.834998 0.000000 24 C 7.859926 2.536361 9.745298 0.000000 25 C 2.089800 7.649697 5.229689 8.000102 0.000000 26 C 8.956155 3.029970 11.059050 1.403609 9.169457 27 C 7.982773 3.768183 9.669799 1.403615 7.768241 28 C 10.003126 4.411596 12.148170 2.425137 10.004591 29 C 9.138590 4.951274 10.892321 2.425993 8.732657 30 C 10.088212 5.212572 12.075771 2.799652 9.808598 31 C 11.323526 6.617431 13.335116 4.228214 10.894418 32 H 4.797786 4.233792 4.856994 5.688928 5.924568 33 H 3.247338 3.775200 6.101399 4.630901 3.889929 34 H 2.645798 4.497221 5.139896 5.981307 4.132591 35 H 6.304743 4.871477 5.719486 4.864046 6.452096 36 H 5.961835 5.803193 4.323030 6.375243 6.415445 37 H 6.876152 4.697797 5.948927 5.370455 7.496865 38 H 3.671177 5.579684 5.076067 5.536374 3.129334 39 H 4.554640 7.206479 3.375042 7.309908 4.103662 40 H 4.637367 8.530630 2.164082 9.965345 5.932464 41 H 5.520195 9.390009 2.146713 9.746078 5.204367 42 H 1.080769 6.922284 4.803363 8.247446 3.149698 43 H 7.584219 1.081200 9.807878 2.945860 8.443362 44 H 3.135141 8.478640 5.778253 8.578755 1.081214 45 H 9.135231 2.738685 11.322551 2.164548 9.573026 46 H 7.324678 4.028953 8.748533 2.148133 7.000927 47 H 10.886034 5.076697 13.148447 3.409854 10.946959 48 H 9.440850 5.892832 11.027263 3.411061 8.806052 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810351 6.134348 8.076461 7.512709 8.386273 33 H 5.731531 4.910574 6.825365 6.149795 7.007755 34 H 7.024385 6.427600 8.244162 7.740446 8.562666 35 H 6.187683 4.660728 7.125544 5.841357 6.979664 36 H 7.661099 6.340272 8.715453 7.574294 8.680284 37 H 6.510426 5.573850 7.606954 6.818117 7.743837 38 H 6.874737 5.163549 7.721814 6.239523 7.448195 39 H 8.704002 6.881465 9.575347 7.946206 9.241388 40 H 11.149887 10.190500 12.375369 11.514558 12.545513 41 H 11.133033 9.363879 12.047853 10.426331 11.729273 42 H 9.279018 8.530693 10.407928 9.744462 10.622096 43 H 2.927625 4.311132 4.259504 5.312234 5.292660 44 H 9.750783 8.196537 10.477628 9.042457 10.155666 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322604 3.301123 0.000000 34 H 9.925600 2.578086 1.778482 0.000000 35 H 8.218928 3.061666 4.289304 4.727587 0.000000 36 H 9.955193 2.501237 4.743045 4.520133 1.775669 37 H 9.049710 2.483912 4.905947 4.855761 1.774302 38 H 8.613358 4.033232 2.566555 3.473929 3.486812 39 H 10.381136 4.310108 4.507686 4.621380 3.490806 40 H 13.895155 4.521079 6.126002 4.662602 6.452901 41 H 12.859391 5.808309 6.570000 6.159628 5.525924 42 H 11.905237 4.726796 3.641129 2.544267 6.711842 43 H 6.626693 5.172364 4.590701 5.262715 5.934194 44 H 11.147156 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842700 5.943332 7.047368 6.647511 46 H 4.597680 5.562927 4.412304 5.915310 3.817406 47 H 2.673675 8.957276 7.720338 9.090139 8.141660 48 H 2.673386 8.041521 6.636393 8.266583 6.066321 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983298 4.821819 0.000000 39 H 3.133482 4.671954 2.394812 0.000000 40 H 4.961513 6.181006 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731745 2.501129 4.303173 42 H 6.195788 7.016027 4.496750 5.225010 4.233954 43 H 6.849212 5.674947 6.556663 8.261187 9.375908 44 H 7.091619 8.242642 3.648089 4.460360 6.723913 45 H 7.970115 6.712364 7.409518 9.223185 11.207070 46 H 5.513577 4.974455 4.242531 5.853902 9.416107 47 H 9.700371 8.515583 8.757378 10.637753 13.290273 48 H 7.821785 7.237700 6.324379 7.910291 11.839796 41 42 43 44 45 41 H 0.000000 42 H 5.989926 0.000000 43 H 10.432902 7.586894 0.000000 44 H 5.409538 4.166842 9.274828 0.000000 45 H 11.589668 9.337593 2.281329 10.236713 0.000000 46 H 8.334577 7.935228 4.777531 7.400711 4.298857 47 H 13.105019 11.246249 4.716262 11.429154 2.459479 48 H 10.351814 10.135820 6.332070 8.995522 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1930047809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1387451185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3344 2804. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001233 -0.000001730 -0.000001454 2 9 0.000000845 -0.000001194 0.000001023 3 9 -0.000000655 0.000000888 0.000002688 4 8 -0.000000580 0.000000780 0.000000533 5 7 0.000000344 -0.000000556 0.000002284 6 7 0.000000216 -0.000000130 -0.000001415 7 7 -0.000000188 0.000000161 0.000002658 8 7 0.000000238 -0.000000408 0.000004043 9 7 -0.000000817 0.000001228 -0.000003373 10 6 0.000000000 0.000000003 0.000000611 11 6 0.000000145 -0.000000143 -0.000000571 12 6 0.000000456 -0.000000689 0.000001178 13 6 -0.000000203 0.000000281 0.000001112 14 6 -0.000000361 0.000000539 -0.000001294 15 6 0.000000433 -0.000000656 -0.000001036 16 6 0.000000214 -0.000000370 0.000001359 17 6 -0.000000826 0.000001106 0.000001498 18 6 0.000000476 -0.000000702 -0.000001871 19 6 0.000000118 -0.000000168 0.000001877 20 6 -0.000000980 0.000001328 0.000002003 21 6 0.000000680 -0.000000957 0.000003172 22 6 0.000001175 -0.000001562 -0.000001895 23 6 -0.000000541 0.000000697 0.000002123 24 6 0.000000274 -0.000000301 -0.000002177 25 6 -0.000000211 0.000000204 0.000003701 26 6 0.000000555 -0.000000787 -0.000002786 27 6 -0.000000419 0.000000576 -0.000001881 28 6 0.000000308 -0.000000428 -0.000002993 29 6 -0.000000731 0.000000977 -0.000002233 30 6 -0.000000346 0.000000489 -0.000002794 31 6 -0.000000442 0.000000927 -0.000003189 32 1 0.000000521 -0.000000736 -0.000000583 33 1 0.000000558 -0.000000804 0.000000880 34 1 0.000000942 -0.000001358 0.000001100 35 1 -0.000000743 0.000001061 -0.000001300 36 1 -0.000000586 0.000000836 -0.000000889 37 1 -0.000000220 0.000000356 -0.000002063 38 1 -0.000000581 0.000000796 0.000001314 39 1 -0.000001157 0.000001600 0.000001329 40 1 0.000000442 -0.000000672 0.000001978 41 1 -0.000001458 0.000001992 0.000002269 42 1 0.000001010 -0.000001496 0.000003092 43 1 0.000001533 -0.000002099 -0.000002215 44 1 -0.000000570 0.000000707 0.000004212 45 1 0.000001056 -0.000001441 -0.000003046 46 1 -0.000000636 0.000000940 -0.000001414 47 1 0.000000601 -0.000000747 -0.000003576 48 1 -0.000001125 0.000001660 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004212 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000030 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 18 19 79 DE= -2.46D-11 DEPred=-3.87D-12 R= 6.35D+00 Trust test= 6.35D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00262 0.00333 0.00375 0.00637 Eigenvalues --- 0.00696 0.01003 0.01205 0.01470 0.01541 Eigenvalues --- 0.01821 0.01902 0.01925 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02164 0.02170 0.02178 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02227 Eigenvalues --- 0.02245 0.02255 0.02267 0.02269 0.02433 Eigenvalues --- 0.02479 0.02511 0.02781 0.03365 0.04055 Eigenvalues --- 0.04897 0.05114 0.05396 0.05625 0.05657 Eigenvalues --- 0.05681 0.05938 0.06225 0.06701 0.06935 Eigenvalues --- 0.07833 0.08494 0.08668 0.09195 0.12456 Eigenvalues --- 0.13863 0.14786 0.15539 0.15966 0.16000 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16023 Eigenvalues --- 0.16076 0.16118 0.16242 0.16345 0.17214 Eigenvalues --- 0.17720 0.20267 0.20683 0.21672 0.21992 Eigenvalues --- 0.22481 0.22749 0.23112 0.23928 0.24200 Eigenvalues --- 0.24415 0.24732 0.24955 0.25004 0.25203 Eigenvalues --- 0.25322 0.25851 0.26003 0.26459 0.27418 Eigenvalues --- 0.28081 0.28720 0.30834 0.31984 0.32112 Eigenvalues --- 0.32907 0.33696 0.34237 0.34451 0.34453 Eigenvalues --- 0.34586 0.34641 0.34903 0.35197 0.35341 Eigenvalues --- 0.35370 0.35393 0.35465 0.35552 0.35561 Eigenvalues --- 0.35708 0.35922 0.35973 0.36178 0.36247 Eigenvalues --- 0.37261 0.41091 0.41955 0.42316 0.42396 Eigenvalues --- 0.43272 0.44672 0.44986 0.45565 0.45987 Eigenvalues --- 0.46566 0.46660 0.47241 0.47478 0.47781 Eigenvalues --- 0.48898 0.49288 0.49719 0.49830 0.52339 Eigenvalues --- 0.53014 0.53805 0.55116 0.56555 0.61230 Eigenvalues --- 0.63216 0.67005 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.20498962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29365910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 -0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 -0.00001 -0.00001 3.12620 D5 -2.85307 -0.00000 0.00000 0.00001 0.00001 -2.85306 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34132 0.00000 0.00000 0.00001 0.00001 1.34133 D8 3.00613 0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01168 0.00000 0.00000 0.00000 0.00000 -1.01167 D11 1.06825 0.00000 0.00000 0.00000 0.00000 1.06825 D12 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D13 1.94710 0.00000 0.00000 0.00000 0.00000 1.94710 D14 -2.25616 0.00000 0.00000 0.00000 0.00000 -2.25615 D15 -0.18830 0.00000 0.00000 0.00000 0.00000 -0.18830 D16 -0.02039 -0.00000 0.00000 0.00000 0.00000 -0.02039 D17 3.12985 0.00000 0.00000 -0.00000 -0.00000 3.12985 D18 -2.99381 -0.00000 0.00000 -0.00000 -0.00000 -2.99381 D19 0.15643 0.00000 0.00000 -0.00000 -0.00000 0.15643 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12686 0.00000 0.00000 0.00000 0.00000 3.12686 D22 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12777 0.00000 0.00000 0.00001 0.00001 -3.12777 D24 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 0.01769 0.00000 0.00000 -0.00000 -0.00000 0.01769 D27 -3.13301 -0.00000 0.00000 0.00000 0.00000 -3.13301 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 -0.00000 0.00000 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1.20580 D48 -3.05703 0.00000 0.00000 0.00000 0.00000 -3.05703 D49 0.07323 0.00000 0.00000 0.00000 0.00000 0.07323 D50 1.15573 0.00000 0.00000 0.00000 0.00000 1.15573 D51 -1.99719 0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.95578 -0.00000 0.00000 0.00000 0.00000 -0.95578 D53 2.17448 -0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.11578 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98277 0.00000 0.00000 0.00000 0.00000 -0.98277 D56 -3.07507 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05355 -0.00000 0.00000 0.00000 0.00000 -1.05355 D58 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D59 1.03879 -0.00000 0.00000 0.00000 0.00000 1.03879 D60 -3.12176 0.00000 0.00000 0.00000 0.00000 -3.12176 D61 1.06287 0.00000 0.00000 0.00000 0.00000 1.06287 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87918 0.00000 0.00000 0.00002 0.00002 1.87921 D64 -1.25127 0.00000 0.00000 0.00002 0.00002 -1.25124 D65 -2.23766 0.00000 0.00000 0.00002 0.00002 -2.23763 D66 0.91508 0.00000 0.00000 0.00002 0.00002 0.91510 D67 -0.15527 0.00000 0.00000 0.00002 0.00002 -0.15524 D68 2.99747 0.00000 0.00000 0.00002 0.00002 2.99749 D69 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D70 3.12623 -0.00000 0.00000 -0.00000 -0.00000 3.12623 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D73 -3.12844 -0.00000 0.00000 -0.00000 -0.00000 -3.12844 D74 0.01973 0.00000 0.00000 -0.00000 -0.00000 0.01973 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13252 0.00000 0.00000 -0.00000 -0.00000 -3.13252 D77 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00596 -0.00000 0.00000 0.00000 0.00000 -0.00596 D85 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D86 -3.12642 0.00000 0.00000 0.00001 0.00001 -3.12641 D87 3.13050 -0.00000 0.00000 -0.00001 -0.00001 3.13050 D88 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96773 0.00000 0.00000 0.00006 0.00006 -2.96767 D90 0.17590 0.00000 0.00000 0.00006 0.00006 0.17597 D91 0.18843 0.00000 0.00000 0.00007 0.00007 0.18850 D92 -2.95112 0.00000 0.00000 0.00007 0.00007 -2.95105 D93 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13171 D102 0.02246 0.00000 0.00000 0.00001 0.00001 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.936595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633139 2.627136 2 9 0 -3.562610 -1.017872 1.751509 3 9 0 -6.953663 -0.906171 -1.480680 4 8 0 -0.769906 0.275537 -1.203642 5 7 0 -2.138729 1.986178 0.763977 6 7 0 1.556310 -1.068451 0.257636 7 7 0 -1.855239 2.696676 -0.349387 8 7 0 -3.726357 3.486139 0.631519 9 7 0 8.613558 0.928140 -1.745815 10 6 0 -1.497812 -0.216173 -0.101796 11 6 0 -0.873096 -1.582572 0.305071 12 6 0 -1.381763 0.793725 1.068028 13 6 0 -2.971745 -0.418646 -0.466322 14 6 0 -0.802285 -2.536262 -0.888864 15 6 0 0.489294 -1.406014 0.914281 16 6 0 -3.934332 -0.803300 0.467797 17 6 0 -3.417796 -0.208309 -1.772190 18 6 0 2.655886 -0.964245 1.077973 19 6 0 -5.274497 -0.973784 0.158930 20 6 0 -4.752365 -0.368216 -2.134171 21 6 0 -3.260851 2.458888 1.325286 22 6 0 2.411823 -1.233743 2.402341 23 6 0 -5.660378 -0.748561 -1.155932 24 6 0 3.943016 -0.572128 0.491627 25 6 0 -2.836123 3.584626 -0.383394 26 6 0 5.139553 -0.645160 1.221754 27 6 0 3.982835 -0.109109 -0.832821 28 6 0 6.342446 -0.258848 0.652496 29 6 0 5.180348 0.278362 -1.413921 30 6 0 6.367804 0.206456 -0.671241 31 6 0 7.605523 0.604034 -1.263501 32 1 0 -1.531109 -2.008905 1.069151 33 1 0 -0.331241 1.063723 1.198426 34 1 0 -1.765281 0.383517 2.000828 35 1 0 -0.133756 -2.135265 -1.652106 36 1 0 -1.794015 -2.674829 -1.327434 37 1 0 -0.424523 -3.511304 -0.570386 38 1 0 -0.985358 1.225204 -1.278114 39 1 0 -2.686372 0.082941 -2.517844 40 1 0 -5.988726 -1.269205 0.918765 41 1 0 -5.088832 -0.202983 -3.151943 42 1 0 -3.686929 2.036018 2.224008 43 1 0 3.095115 -1.209391 3.239904 44 1 0 -2.900630 4.328053 -1.165812 45 1 0 5.137215 -1.017733 2.241081 46 1 0 3.057358 -0.055722 -1.396073 47 1 0 7.264104 -0.319674 1.222205 48 1 0 5.203981 0.638315 -2.437559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770987 4.686018 0.000000 4 O 4.545753 4.266735 6.301748 0.000000 5 N 4.998358 3.467994 6.048782 2.944740 0.000000 6 N 2.562173 5.332688 8.687216 3.058254 4.820836 7 N 5.869890 4.596384 6.344624 2.787403 1.350834 8 N 7.094546 4.644062 5.845449 4.734595 2.188148 9 N 9.345253 12.817071 15.677160 9.421743 11.091896 10 C 3.815819 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105568 6.373360 2.395712 3.814237 12 C 3.593761 2.916355 6.358587 2.409020 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952732 4.110532 6.391157 2.829549 4.997042 15 C 1.749197 4.155663 7.834749 2.983085 4.293724 16 C 5.234936 1.353564 3.594928 3.737806 3.330631 17 C 6.233202 3.618401 3.615847 2.751122 3.589419 18 C 2.536747 6.255096 9.944521 4.298706 5.638432 19 C 6.554621 2.338549 2.347869 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883945 3.515762 5.730090 4.167410 1.340777 22 C 1.712540 6.013654 10.143840 5.040282 5.810305 23 C 7.505851 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623675 11.078772 5.079775 6.603539 25 C 7.016626 5.125288 6.190753 3.986494 2.087547 26 C 4.702805 8.726236 12.394238 6.453831 7.752863 27 C 4.966827 8.027351 10.984626 4.782678 6.664348 28 C 6.077176 9.994703 13.481691 7.369964 8.773990 29 C 6.285539 9.388264 12.191875 5.953969 7.824881 30 C 6.759531 10.294747 13.392334 7.157871 8.808425 31 C 8.184085 11.681099 14.638914 8.382083 10.048454 32 H 2.797448 2.361092 6.092762 3.311147 4.052533 33 H 3.241743 3.883386 7.410436 2.565852 2.075255 34 H 3.293181 2.292694 6.379930 3.357240 2.058589 35 H 4.400678 4.958851 6.931896 2.533332 5.181087 36 H 4.822413 3.918332 5.456519 3.125505 5.120334 37 H 3.893442 4.632061 7.088372 3.854928 5.911120 38 H 5.145239 4.566425 6.340698 0.976644 2.465660 39 H 6.426919 4.495215 4.501535 2.331751 3.833089 40 H 6.972796 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780653 3.092726 5.749152 4.832919 2.128638 43 H 2.449417 6.824757 11.106475 6.073591 6.613244 44 H 7.958347 6.126002 6.627467 4.578679 3.128731 45 H 4.435366 8.713590 12.651217 6.959364 8.009038 46 H 4.893289 7.393036 10.047435 3.846389 5.986191 47 H 6.780830 10.862108 14.484284 8.413342 9.692275 48 H 7.109435 9.856185 12.292655 6.110768 8.122928 6 7 8 9 10 6 N 0.000000 7 N 5.116964 0.000000 8 N 6.985031 2.255330 0.000000 9 N 7.602955 10.708568 12.824531 0.000000 10 C 3.191118 2.945122 4.383067 10.307864 0.000000 11 C 2.483664 4.439018 5.825762 10.025289 1.556553 12 C 3.571653 2.419601 3.596771 10.384711 1.549791 13 C 4.631376 3.311418 4.125778 11.733293 1.531780 14 C 3.005313 5.365015 6.865208 10.069486 2.546771 15 C 1.297557 4.891396 6.464119 8.861605 2.529175 16 C 5.501057 4.152138 4.297597 12.858752 2.570172 17 C 5.440751 3.592338 4.418368 12.084936 2.544919 18 C 1.375819 5.982469 7.793476 6.859209 4.382314 19 C 6.832177 5.042022 4.744575 14.146499 3.860738 20 C 6.783101 4.579559 4.853636 13.434257 3.840023 21 C 6.065232 2.199277 1.324105 12.360277 3.507253 22 C 2.314948 6.420904 7.942944 7.768041 4.753041 23 C 7.360781 5.196081 4.986793 14.384177 4.326846 24 C 2.448970 6.709109 8.678041 5.391744 5.484658 25 C 6.430825 1.323535 1.353612 11.832511 4.039362 26 C 3.734746 7.909706 9.798998 4.832230 6.781624 27 C 2.827977 6.495325 8.631440 4.832498 5.530222 28 C 4.870161 8.771598 10.742726 3.509812 7.876575 29 C 4.212085 7.515382 9.685198 3.509885 6.823787 30 C 5.063464 8.597861 10.693250 2.592093 7.897519 31 C 6.457866 9.732460 11.845216 1.163531 9.213741 32 H 3.327938 4.925424 5.933477 10.929983 2.141521 33 H 2.999017 2.717505 4.209074 9.417875 2.165549 34 H 4.022424 3.298834 3.917537 11.047816 2.202771 35 H 2.764332 5.292280 7.051376 9.268696 2.819046 36 H 4.039502 5.460164 6.747516 11.021525 2.763134 37 H 3.252207 6.374544 7.830128 10.137909 3.497058 38 H 3.752261 1.945367 4.033807 9.614894 1.929741 39 H 5.198976 3.496369 4.752033 11.357765 2.709138 40 H 7.576606 5.867038 5.273909 15.005166 4.724270 41 H 7.518788 5.168991 5.457155 13.820714 4.711580 42 H 6.402804 3.227060 2.154165 12.972620 3.908192 43 H 3.358825 7.255782 8.682405 7.738194 5.766145 44 H 7.142323 2.102566 2.149661 12.019665 4.873399 45 H 4.093838 8.330773 10.071667 5.636197 7.082031 46 H 2.452247 5.727552 7.916735 5.653465 4.738193 47 H 5.836949 9.732969 11.645745 3.491018 8.861990 48 H 4.845888 7.643945 9.863077 3.491092 7.148425 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905641 3.060946 0.000000 15 C 1.502804 2.891944 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827976 4.486768 17 C 3.560774 3.635429 1.395885 3.611167 4.890499 18 C 3.665163 4.403767 5.861122 4.277690 2.217222 19 C 4.445707 4.370804 2.449854 4.851792 5.829123 20 C 4.740600 4.792197 2.440261 4.674863 6.151835 21 C 4.803708 2.523871 3.402006 5.991538 5.400924 22 C 3.912917 4.503588 6.154381 4.781117 2.437235 23 C 5.074266 5.062726 2.795202 5.183461 6.522001 24 C 4.924504 5.527302 6.982488 5.318032 3.578016 25 C 5.570224 3.465677 4.006427 6.469719 6.135865 26 C 6.153942 6.679938 8.288187 6.583040 4.722112 27 C 5.200573 5.762573 6.971105 5.365779 4.115720 28 C 7.344182 7.806663 9.382507 7.655690 5.970252 29 C 6.562180 7.034698 8.236528 6.632473 5.501239 30 C 7.522263 7.964027 9.362687 7.679847 6.298477 31 C 8.895429 9.286728 10.656452 8.982931 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617941 34 H 2.745377 1.088794 2.861093 4.219335 3.076705 35 H 2.163939 4.187556 3.522363 1.090994 2.739770 36 H 2.169375 4.235452 2.686805 1.093194 3.442191 37 H 2.165098 4.704677 4.007955 1.093088 2.733413 38 H 3.225320 2.418201 2.703143 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614358 4.907273 40 H 5.161829 5.049957 3.426965 5.636676 6.479466 41 H 5.623756 5.704730 3.426533 5.379609 7.006922 42 H 4.969323 2.862407 3.711434 6.238340 5.568106 43 H 4.949668 5.363949 7.153193 5.830698 3.498211 44 H 6.419492 4.448425 4.798489 7.183215 6.978388 45 H 6.339639 6.866914 8.569957 6.883324 4.849158 46 H 4.546827 5.147732 6.111156 4.615971 3.708905 47 H 8.285534 8.718626 10.374658 8.627660 6.868260 48 H 7.027463 7.462260 8.476169 6.967900 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620362 6.751628 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439583 4.090590 6.840086 4.147094 4.710093 22 C 6.648415 7.243113 1.373371 8.011241 8.523771 23 C 2.370385 2.387639 8.613774 1.388701 1.387840 24 C 7.880776 7.709655 1.467740 9.232257 9.085486 25 C 4.602660 4.080864 7.279421 5.197969 4.728865 26 C 9.106528 9.076494 2.508204 10.473300 10.449353 27 C 8.053263 7.460669 2.478545 9.350371 8.835404 28 C 10.292848 10.057036 3.777478 11.649383 11.439944 29 C 9.369539 8.619355 3.758526 10.646386 9.979761 30 C 10.413982 9.856068 4.267156 11.731382 11.230698 31 C 11.753563 11.064910 5.695692 13.054032 12.426615 32 H 2.755103 3.856806 4.315359 3.989101 4.830074 33 H 4.123331 4.468719 3.612490 5.446813 5.718653 34 H 2.909210 4.161338 4.713262 4.189207 5.156161 35 H 4.551098 3.809527 4.075134 5.572800 4.968541 36 H 3.362504 2.986335 5.339822 4.149288 3.837072 37 H 4.553007 4.616687 4.323600 5.522061 5.572670 38 H 3.982396 2.866326 4.858342 5.029648 4.178775 39 H 3.355127 1.084346 6.524279 3.870423 2.149203 40 H 2.154292 3.869938 8.651454 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404479 1.084606 42 H 3.347717 4.591191 7.109590 3.980431 5.090110 43 H 7.567207 8.278965 2.219677 8.921789 9.548361 44 H 5.483430 4.605837 7.994864 5.958159 5.140193 45 H 9.245729 9.484183 2.740927 10.617959 10.833675 46 H 7.274381 6.487862 2.665989 8.525296 7.850746 47 H 11.234234 11.094223 4.655314 12.600593 12.476504 48 H 9.696810 8.688759 4.628169 10.915087 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853817 0.000000 23 C 4.711889 8.834995 0.000000 24 C 7.859883 2.536359 9.745294 0.000000 25 C 2.089800 7.649701 5.229698 8.000062 0.000000 26 C 8.956150 3.029972 11.059050 1.403609 9.169459 27 C 7.982670 3.768177 9.669791 1.403615 7.768131 28 C 10.003102 4.411596 12.148170 2.425137 10.004573 29 C 9.138479 4.951268 10.892313 2.425992 8.732536 30 C 10.088140 5.212568 12.075767 2.799652 9.808525 31 C 11.323444 6.617428 13.335112 4.228213 10.894333 32 H 4.797790 4.233791 4.856987 5.688929 5.924570 33 H 3.247337 3.775203 6.101400 4.630858 3.889928 34 H 2.645799 4.497214 5.139895 5.981271 4.132592 35 H 6.304746 4.871473 5.719500 4.864058 6.452098 36 H 5.961844 5.803191 4.323041 6.375254 6.415448 37 H 6.876156 4.697792 5.948932 5.370478 7.496866 38 H 3.671176 5.579696 5.076070 5.536358 3.129333 39 H 4.554646 7.206488 3.375042 7.309913 4.103669 40 H 4.637374 8.530619 2.164082 9.965333 5.932470 41 H 5.520204 9.390013 2.146713 9.746084 5.204377 42 H 1.080769 6.922276 4.803371 8.247402 3.149698 43 H 7.584217 1.081200 9.807874 2.945856 8.443368 44 H 3.135141 8.478647 5.778262 8.578716 1.081214 45 H 9.135267 2.738692 11.322552 2.164547 9.573072 46 H 7.324536 4.028946 8.748521 2.148134 7.000769 47 H 10.886033 5.076700 13.148450 3.409854 10.946968 48 H 9.440703 5.892825 11.027252 3.411061 8.805885 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810347 6.134354 8.076458 7.512716 8.386276 33 H 5.731527 4.910474 6.825345 6.149697 7.007693 34 H 7.024376 6.427525 8.244141 7.740370 8.562614 35 H 6.187671 4.660778 7.125541 5.841407 6.979687 36 H 7.661088 6.340312 8.715451 7.574336 8.680304 37 H 6.510414 5.573922 7.606957 6.818190 7.743877 38 H 6.874746 5.163489 7.721812 6.239463 7.448163 39 H 8.704012 6.881461 9.575356 7.946202 9.241391 40 H 11.149880 10.190481 12.375359 11.514539 12.545498 41 H 11.133040 9.363881 12.047863 10.426336 11.729281 42 H 9.279009 8.530595 10.407902 9.744357 10.622025 43 H 2.927630 4.311121 4.259504 5.312222 5.292653 44 H 9.750787 8.196425 10.477612 9.042332 10.155591 45 H 1.085285 3.406915 2.133563 3.878242 3.390370 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322537 3.301126 0.000000 34 H 9.925545 2.578089 1.778482 0.000000 35 H 8.218955 3.061666 4.289295 4.727585 0.000000 36 H 9.955217 2.501238 4.743042 4.520137 1.775669 37 H 9.049755 2.483912 4.905942 4.855760 1.774303 38 H 8.613322 4.033232 2.566554 3.473928 3.486811 39 H 10.381138 4.310102 4.507687 4.621380 3.490815 40 H 13.895140 4.521075 6.126002 4.662600 6.452914 41 H 12.859399 5.808302 6.570002 6.159628 5.525938 42 H 11.905157 4.726802 3.641128 2.544268 6.711847 43 H 6.626685 5.172363 4.590707 5.262709 5.934190 44 H 11.147067 6.857673 4.779878 5.184206 7.047450 45 H 4.583095 6.842689 5.943366 7.047388 6.647475 46 H 4.597680 5.562938 4.412163 5.915210 3.817494 47 H 2.673675 8.957271 7.720338 9.090133 8.141644 48 H 2.673386 8.041532 6.636268 8.266487 6.066393 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671954 2.394816 0.000000 40 H 4.961530 6.181013 6.006833 4.954202 0.000000 41 H 4.504961 6.274169 4.731749 2.501129 4.303173 42 H 6.195800 7.016032 4.496750 5.225015 4.233961 43 H 6.849210 5.674942 6.556676 8.261197 9.375896 44 H 7.091620 8.242643 3.648088 4.460367 6.723920 45 H 7.970083 6.712316 7.409549 9.223198 11.207066 46 H 5.513642 4.974566 4.242433 5.853890 9.416084 47 H 9.700358 8.515567 8.757390 10.637765 13.290266 48 H 7.821845 7.237799 6.324293 7.910282 11.839773 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432907 7.586886 0.000000 44 H 5.409550 4.166842 9.274836 0.000000 45 H 11.589675 9.337623 2.281350 10.236763 0.000000 46 H 8.334577 7.935097 4.777517 7.400548 4.298856 47 H 13.105030 11.246245 4.716267 11.429165 2.459482 48 H 10.351818 10.135683 6.332056 8.995345 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1939126019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1396529407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000003 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3110. Iteration 1 A*A^-1 deviation from orthogonality is 4.90D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3110. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001244 -0.000001731 -0.000001340 2 9 0.000000834 -0.000001210 0.000001069 3 9 -0.000000583 0.000000892 0.000002695 4 8 -0.000000510 0.000000713 0.000000696 5 7 0.000000430 -0.000000545 0.000002308 6 7 0.000000070 -0.000000186 -0.000001356 7 7 -0.000000189 0.000000214 0.000002698 8 7 0.000000260 -0.000000563 0.000004119 9 7 -0.000000836 0.000001206 -0.000003383 10 6 -0.000000027 0.000000094 0.000000506 11 6 0.000000159 -0.000000258 -0.000000667 12 6 0.000000502 -0.000000693 0.000001221 13 6 -0.000000211 0.000000246 0.000001130 14 6 -0.000000389 0.000000554 -0.000001295 15 6 0.000000483 -0.000000579 -0.000001152 16 6 0.000000171 -0.000000350 0.000001258 17 6 -0.000000801 0.000001116 0.000001484 18 6 0.000000492 -0.000000707 -0.000001849 19 6 0.000000209 -0.000000180 0.000001948 20 6 -0.000000942 0.000001349 0.000002003 21 6 0.000000491 -0.000000838 0.000003112 22 6 0.000001150 -0.000001556 -0.000001915 23 6 -0.000000671 0.000000672 0.000002101 24 6 0.000000266 -0.000000303 -0.000002144 25 6 -0.000000184 0.000000226 0.000003670 26 6 0.000000629 -0.000000724 -0.000002755 27 6 -0.000000337 0.000000581 -0.000002062 28 6 0.000000291 -0.000000387 -0.000003053 29 6 -0.000000676 0.000000931 -0.000002170 30 6 -0.000000304 0.000000512 -0.000002865 31 6 -0.000000589 0.000000872 -0.000003071 32 1 0.000000566 -0.000000749 -0.000000582 33 1 0.000000558 -0.000000820 0.000000883 34 1 0.000000936 -0.000001331 0.000001090 35 1 -0.000000734 0.000001065 -0.000001305 36 1 -0.000000567 0.000000845 -0.000000870 37 1 -0.000000229 0.000000366 -0.000002070 38 1 -0.000000645 0.000000815 0.000001255 39 1 -0.000001168 0.000001612 0.000001337 40 1 0.000000428 -0.000000683 0.000001977 41 1 -0.000001469 0.000002002 0.000002251 42 1 0.000001047 -0.000001494 0.000003065 43 1 0.000001522 -0.000002127 -0.000002187 44 1 -0.000000581 0.000000723 0.000004221 45 1 0.000001080 -0.000001399 -0.000003042 46 1 -0.000000631 0.000000916 -0.000001416 47 1 0.000000588 -0.000000735 -0.000003553 48 1 -0.000001134 0.000001626 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004221 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000033 Search for a local minimum. Step number 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 18 19 80 DE= 3.41D-11 DEPred=-1.94D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00110 0.00222 0.00357 0.00376 0.00647 Eigenvalues --- 0.00696 0.01015 0.01254 0.01466 0.01542 Eigenvalues --- 0.01819 0.01908 0.01928 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02164 0.02169 0.02179 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02229 Eigenvalues --- 0.02245 0.02256 0.02269 0.02271 0.02438 Eigenvalues --- 0.02482 0.02512 0.02781 0.03362 0.04068 Eigenvalues --- 0.04899 0.05151 0.05422 0.05629 0.05658 Eigenvalues --- 0.05681 0.05942 0.06231 0.06706 0.06925 Eigenvalues --- 0.07836 0.08527 0.08680 0.09203 0.12546 Eigenvalues --- 0.14184 0.14849 0.15627 0.15968 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16009 0.16023 Eigenvalues --- 0.16073 0.16118 0.16274 0.16354 0.17221 Eigenvalues --- 0.17744 0.20277 0.20725 0.21743 0.22025 Eigenvalues --- 0.22510 0.22758 0.23172 0.23962 0.24230 Eigenvalues --- 0.24464 0.24747 0.24959 0.25002 0.25201 Eigenvalues --- 0.25344 0.25871 0.25999 0.26480 0.27406 Eigenvalues --- 0.28066 0.28730 0.30843 0.32046 0.32212 Eigenvalues --- 0.32956 0.33702 0.34242 0.34453 0.34460 Eigenvalues --- 0.34586 0.34659 0.34896 0.35239 0.35342 Eigenvalues --- 0.35374 0.35410 0.35469 0.35552 0.35574 Eigenvalues --- 0.35709 0.35928 0.35980 0.36193 0.36285 Eigenvalues --- 0.37286 0.41196 0.41988 0.42345 0.42384 Eigenvalues --- 0.43284 0.44727 0.44993 0.45647 0.46084 Eigenvalues --- 0.46569 0.46834 0.47350 0.47528 0.47808 Eigenvalues --- 0.49081 0.49400 0.49810 0.49905 0.52350 Eigenvalues --- 0.53064 0.53855 0.55314 0.56625 0.61284 Eigenvalues --- 0.63265 0.67128 1.26622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.93061170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45224 0.54776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 -0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 0.00000 -0.00000 1.91539 A15 1.94104 0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 0.00000 0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 0.00000 0.00000 -0.00000 0.00000 1.88358 A21 1.91744 0.00000 -0.00000 0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 0.00000 1.90664 A27 2.14232 0.00000 -0.00000 0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 -0.00000 0.00000 2.15534 A42 2.13214 -0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 -0.00000 0.00000 2.05809 A44 2.09293 0.00000 -0.00000 0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 -0.00000 0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 0.00000 2.20620 A48 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 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D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.133210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633124 2.627136 2 9 0 -3.562615 -1.017886 1.751501 3 9 0 -6.953656 -0.906175 -1.480700 4 8 0 -0.769905 0.275556 -1.203630 5 7 0 -2.138743 1.986177 0.763996 6 7 0 1.556314 -1.068447 0.257634 7 7 0 -1.855255 2.696684 -0.349363 8 7 0 -3.726382 3.486129 0.631543 9 7 0 8.613569 0.928100 -1.745831 10 6 0 -1.497813 -0.216165 -0.101791 11 6 0 -0.873093 -1.582565 0.305068 12 6 0 -1.381772 0.793725 1.068042 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802279 -2.536246 -0.888873 15 6 0 0.489297 -1.406005 0.914280 16 6 0 -3.934333 -0.803305 0.467789 17 6 0 -3.417791 -0.208296 -1.772192 18 6 0 2.655889 -0.964238 1.077972 19 6 0 -5.274496 -0.973793 0.158916 20 6 0 -4.752358 -0.368206 -2.134178 21 6 0 -3.260871 2.458876 1.325304 22 6 0 2.411824 -1.233731 2.402341 23 6 0 -5.660373 -0.748562 -1.155946 24 6 0 3.943021 -0.572129 0.491624 25 6 0 -2.836144 3.584628 -0.383366 26 6 0 5.139551 -0.645118 1.221765 27 6 0 3.982848 -0.109160 -0.832842 28 6 0 6.342446 -0.258816 0.652504 29 6 0 5.180363 0.278301 -1.413945 30 6 0 6.367812 0.206436 -0.671251 31 6 0 7.605533 0.604003 -1.263514 32 1 0 -1.531105 -2.008904 1.069145 33 1 0 -0.331252 1.063728 1.198445 34 1 0 -1.765291 0.383510 2.000837 35 1 0 -0.133751 -2.135242 -1.652112 36 1 0 -1.794008 -2.674815 -1.327443 37 1 0 -0.424513 -3.511289 -0.570400 38 1 0 -0.985363 1.225223 -1.278098 39 1 0 -2.686366 0.082962 -2.517841 40 1 0 -5.988726 -1.269223 0.918746 41 1 0 -5.088822 -0.202967 -3.151950 42 1 0 -3.686949 2.035998 2.224022 43 1 0 3.095115 -1.209381 3.239905 44 1 0 -2.900653 4.328060 -1.165780 45 1 0 5.137209 -1.017648 2.241108 46 1 0 3.057375 -0.055804 -1.396104 47 1 0 7.264099 -0.319610 1.222225 48 1 0 5.204002 0.638214 -2.437597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545744 4.266735 6.301749 0.000000 5 N 4.998349 3.467992 6.048780 2.944741 0.000000 6 N 2.562173 5.332694 8.687216 3.058256 4.820849 7 N 5.869880 4.596383 6.344621 2.787403 1.350834 8 N 7.094537 4.644058 5.845443 4.734595 2.188148 9 N 9.345255 12.817084 15.677160 9.421750 11.091933 10 C 3.815814 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593753 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952737 4.110529 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255103 9.944523 4.298704 5.638442 19 C 6.554623 2.338548 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883936 3.515760 5.730086 4.167411 1.340777 22 C 1.712540 6.013660 10.143841 5.040275 5.810305 23 C 7.505852 3.595327 1.342716 4.996776 4.854570 24 C 3.975753 7.623684 11.078773 5.079776 6.603558 25 C 7.016616 5.125285 6.190747 3.986494 2.087547 26 C 4.702805 8.726240 12.394238 6.453825 7.752860 27 C 4.966829 8.027367 10.984629 4.782692 6.664399 28 C 6.077176 9.994710 13.481690 7.369961 8.773996 29 C 6.285541 9.388281 12.191877 5.953984 7.824934 30 C 6.759532 10.294759 13.392334 7.157877 8.808456 31 C 8.184087 11.681112 14.638914 8.382089 10.048489 32 H 2.797449 2.361093 6.092765 3.311147 4.052532 33 H 3.241731 3.883386 7.410436 2.565852 2.075255 34 H 3.293174 2.292695 6.379931 3.357240 2.058589 35 H 4.400682 4.958848 6.931889 2.533333 5.181088 36 H 4.822417 3.918326 5.456514 3.125508 5.120332 37 H 3.893451 4.632059 7.088369 3.854928 5.911120 38 H 5.145230 4.566424 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762140 5.369353 42 H 5.780646 3.092724 5.749150 4.832919 2.128638 43 H 2.449417 6.824763 11.106478 6.073583 6.613244 44 H 7.958337 6.125999 6.627459 4.578680 3.128731 45 H 4.435366 8.713590 12.651217 6.959352 8.009014 46 H 4.893291 7.393057 10.047439 3.846416 5.986265 47 H 6.780830 10.862111 14.484282 8.413335 9.692269 48 H 7.109438 9.856205 12.292658 6.110790 8.122999 6 7 8 9 10 6 N 0.000000 7 N 5.116977 0.000000 8 N 6.985044 2.255330 0.000000 9 N 7.602955 10.708608 12.824578 0.000000 10 C 3.191123 2.945122 4.383066 10.307874 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571666 2.419601 3.596771 10.384738 1.549791 13 C 4.631379 3.311416 4.125775 11.733300 1.531780 14 C 3.005308 5.365015 6.865205 10.069472 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152135 4.297593 12.858761 2.570172 17 C 5.440751 3.592335 4.418364 12.084937 2.544919 18 C 1.375819 5.982478 7.793487 6.859209 4.382317 19 C 6.832179 5.042019 4.744569 14.146505 3.860738 20 C 6.783100 4.579555 4.853631 13.434256 3.840023 21 C 6.065245 2.199277 1.324105 12.360319 3.507252 22 C 2.314948 6.420903 7.942945 7.768043 4.753039 23 C 7.360782 5.196078 4.986787 14.384178 4.326846 24 C 2.448970 6.709128 8.678062 5.391745 5.484663 25 C 6.430838 1.323535 1.353612 11.832556 4.039361 26 C 3.734748 7.909702 9.798996 4.832230 6.781623 27 C 2.827974 6.495379 8.631497 4.832498 5.530238 28 C 4.870163 8.771603 10.742734 3.509812 7.876576 29 C 4.212082 7.515439 9.685261 3.509885 6.823803 30 C 5.063464 8.597893 10.693287 2.592093 7.897527 31 C 6.457866 9.732496 11.845260 1.163531 9.213750 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999033 2.717506 4.209074 9.417908 2.165549 34 H 4.022436 3.298834 3.917536 11.047843 2.202771 35 H 2.764327 5.292281 7.051375 9.268682 2.819046 36 H 4.039498 5.460164 6.747512 11.021511 2.763135 37 H 3.252199 6.374544 7.830125 10.137886 3.497058 38 H 3.752268 1.945368 4.033808 9.614913 1.929741 39 H 5.198974 3.496368 4.752030 11.357763 2.709138 40 H 7.576610 5.867035 5.273903 15.005173 4.724270 41 H 7.518787 5.168987 5.457150 13.820709 4.711580 42 H 6.402817 3.227060 2.154165 12.972660 3.908191 43 H 3.358825 7.255780 8.682406 7.738199 5.766143 44 H 7.142335 2.102566 2.149662 12.019713 4.873398 45 H 4.093843 8.330747 10.071640 5.636196 7.082024 46 H 2.452240 5.727634 7.916817 5.653465 4.738218 47 H 5.836951 9.732961 11.645738 3.491018 8.861988 48 H 4.845884 7.644025 9.863163 3.491092 7.148446 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665164 4.403776 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829125 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503588 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527318 6.982492 5.318026 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153945 6.679937 8.288187 6.583047 4.722114 27 C 5.200569 5.762613 6.971116 5.365755 4.115718 28 C 7.344184 7.806668 9.382508 7.655692 5.970253 29 C 6.562176 7.034738 8.236538 6.632449 5.501238 30 C 7.522262 7.964051 9.362693 7.679835 6.298477 31 C 8.895428 9.286754 10.656458 8.982918 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745377 1.088793 2.861093 4.219335 3.076709 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614357 4.907271 40 H 5.161830 5.049957 3.426965 5.636672 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568109 43 H 4.949668 5.363949 7.153193 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339646 6.866897 8.569953 6.883344 4.849162 46 H 4.546820 5.147791 6.111172 4.615930 3.708900 47 H 8.285537 8.718623 10.374655 8.627668 6.868262 48 H 7.027457 7.462313 8.476183 6.967866 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090589 6.840098 4.147091 4.710090 22 C 6.648418 7.243111 1.373371 8.011244 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232261 9.085485 25 C 4.602656 4.080860 7.279431 5.197964 4.728860 26 C 9.106529 9.076491 2.508205 10.473302 10.449350 27 C 8.053275 7.460674 2.478545 9.350379 8.835407 28 C 10.292851 10.057034 3.777479 11.649385 11.439941 29 C 9.369550 8.619360 3.758526 10.646394 9.979762 30 C 10.413990 9.856069 4.267157 11.731387 11.230697 31 C 11.753571 11.064911 5.695692 13.054038 12.426614 32 H 2.755105 3.856808 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612502 5.446813 5.718653 34 H 2.909211 4.161338 4.713273 4.189208 5.156161 35 H 4.551094 3.809522 4.075132 5.572795 4.968535 36 H 3.362498 2.986333 5.339820 4.149281 3.837069 37 H 4.553005 4.616685 4.323596 5.522058 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591190 7.109602 3.980428 5.090109 43 H 7.567210 8.278963 2.219678 8.921793 9.548360 44 H 5.483425 4.605832 7.994874 5.958153 5.140187 45 H 9.245727 9.484179 2.740928 10.617958 10.833672 46 H 7.274396 6.487871 2.665989 8.525308 7.850751 47 H 11.234234 11.094219 4.655315 12.600593 12.476500 48 H 9.696825 8.688766 4.628170 10.915098 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711886 8.834996 0.000000 24 C 7.859903 2.536360 9.745296 0.000000 25 C 2.089800 7.649701 5.229692 8.000082 0.000000 26 C 8.956148 3.029970 11.059050 1.403609 9.169456 27 C 7.982723 3.768180 9.669795 1.403615 7.768189 28 C 10.003110 4.411596 12.148169 2.425137 10.004580 29 C 9.138535 4.951272 10.892317 2.425992 8.732599 30 C 10.088174 5.212570 12.075769 2.799652 9.808561 31 C 11.323483 6.617430 13.335114 4.228214 10.894375 32 H 4.797788 4.233792 4.856990 5.688929 5.924569 33 H 3.247337 3.775202 6.101400 4.630878 3.889929 34 H 2.645799 4.497217 5.139896 5.981287 4.132591 35 H 6.304745 4.871475 5.719494 4.864052 6.452097 36 H 5.961840 5.803192 4.323036 6.375249 6.415446 37 H 6.876155 4.697794 5.948929 5.370467 7.496865 38 H 3.671177 5.579692 5.076068 5.536367 3.129334 39 H 4.554645 7.206484 3.375042 7.309910 4.103667 40 H 4.637370 8.530625 2.164082 9.965339 5.932464 41 H 5.520201 9.390011 2.146713 9.746081 5.204372 42 H 1.080769 6.922279 4.803370 8.247422 3.149698 43 H 7.584218 1.081200 9.807876 2.945858 8.443367 44 H 3.135141 8.478645 5.778256 8.578736 1.081214 45 H 9.135243 2.738688 11.322551 2.164548 9.573044 46 H 7.324611 4.028950 8.748527 2.148134 7.000854 47 H 10.886028 5.076698 13.148448 3.409854 10.946959 48 H 9.440779 5.892829 11.027258 3.411061 8.805973 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512712 8.386274 33 H 5.731526 4.910525 6.825352 6.149746 7.007722 34 H 7.024377 6.427563 8.244149 7.740408 8.562638 35 H 6.187678 4.660751 7.125543 5.841380 6.979675 36 H 7.661095 6.340290 8.715453 7.574313 8.680294 37 H 6.510423 5.573884 7.606958 6.818152 7.743858 38 H 6.874741 5.163521 7.721812 6.239494 7.448179 39 H 8.704007 6.881464 9.575351 7.946204 9.241389 40 H 11.149883 10.190490 12.375363 11.514549 12.545505 41 H 11.133036 9.363880 12.047858 10.426334 11.729277 42 H 9.279009 8.530645 10.407910 9.744410 10.622058 43 H 2.927627 4.311127 4.259504 5.312229 5.292657 44 H 9.750783 8.196485 10.477618 9.042398 10.155629 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322569 3.301125 0.000000 34 H 9.925571 2.578088 1.778482 0.000000 35 H 8.218941 3.061666 4.289299 4.727586 0.000000 36 H 9.955205 2.501238 4.743043 4.520135 1.775669 37 H 9.049734 2.483911 4.905944 4.855760 1.774302 38 H 8.613340 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310104 4.507687 4.621380 3.490810 40 H 13.895147 4.521077 6.126002 4.662601 6.452909 41 H 12.859395 5.808305 6.570001 6.159629 5.525932 42 H 11.905195 4.726800 3.641128 2.544267 6.711846 43 H 6.626689 5.172364 4.590705 5.262712 5.934191 44 H 11.147112 6.857672 4.779879 5.184206 7.047449 45 H 4.583095 6.842696 5.943344 7.047374 6.647496 46 H 4.597680 5.562931 4.412237 5.915262 3.817446 47 H 2.673675 8.957274 7.720334 9.090132 8.141654 48 H 2.673386 8.041526 6.636332 8.266536 6.066354 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671953 2.394814 0.000000 40 H 4.961523 6.181010 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195796 7.016030 4.496750 5.225015 4.233959 43 H 6.849211 5.674944 6.556671 8.261193 9.375902 44 H 7.091618 8.242642 3.648089 4.460364 6.723914 45 H 7.970102 6.712345 7.409532 9.223191 11.207067 46 H 5.513606 4.974506 4.242486 5.853897 9.416096 47 H 9.700366 8.515579 8.757382 10.637759 13.290269 48 H 7.821812 7.237747 6.324338 7.910287 11.839785 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432905 7.586889 0.000000 44 H 5.409543 4.166842 9.274834 0.000000 45 H 11.589671 9.337601 2.281338 10.236733 0.000000 46 H 8.334577 7.935166 4.777525 7.400636 4.298856 47 H 13.105025 11.246241 4.716264 11.429156 2.459480 48 H 10.351816 10.135753 6.332064 8.995439 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934670516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392073920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3337 2813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2283 1044. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001245 -0.000001725 -0.000001433 2 9 0.000000832 -0.000001195 0.000001000 3 9 -0.000000659 0.000000887 0.000002676 4 8 -0.000000557 0.000000787 0.000000573 5 7 0.000000508 -0.000000482 0.000002097 6 7 0.000000146 -0.000000162 -0.000001381 7 7 -0.000000340 0.000000196 0.000002794 8 7 0.000000168 -0.000000298 0.000003974 9 7 -0.000000723 0.000001252 -0.000003417 10 6 -0.000000016 0.000000065 0.000000596 11 6 0.000000215 -0.000000221 -0.000000595 12 6 0.000000478 -0.000000693 0.000001213 13 6 -0.000000168 0.000000256 0.000001132 14 6 -0.000000384 0.000000555 -0.000001247 15 6 0.000000362 -0.000000634 -0.000001093 16 6 0.000000233 -0.000000382 0.000001426 17 6 -0.000000845 0.000001115 0.000001423 18 6 0.000000629 -0.000000690 -0.000001768 19 6 0.000000059 -0.000000169 0.000001817 20 6 -0.000001005 0.000001327 0.000002016 21 6 0.000000636 -0.000001026 0.000003237 22 6 0.000001143 -0.000001551 -0.000001978 23 6 -0.000000495 0.000000696 0.000002153 24 6 0.000000182 -0.000000304 -0.000002206 25 6 -0.000000035 0.000000087 0.000003665 26 6 0.000000596 -0.000000767 -0.000002813 27 6 -0.000000328 0.000000589 -0.000001892 28 6 0.000000344 -0.000000342 -0.000003233 29 6 -0.000000565 0.000000971 -0.000002129 30 6 -0.000000193 0.000000526 -0.000002849 31 6 -0.000000908 0.000000781 -0.000002965 32 1 0.000000527 -0.000000731 -0.000000576 33 1 0.000000541 -0.000000816 0.000000877 34 1 0.000000934 -0.000001352 0.000001112 35 1 -0.000000731 0.000001071 -0.000001318 36 1 -0.000000590 0.000000835 -0.000000894 37 1 -0.000000220 0.000000352 -0.000002077 38 1 -0.000000598 0.000000796 0.000001285 39 1 -0.000001159 0.000001605 0.000001333 40 1 0.000000453 -0.000000674 0.000001993 41 1 -0.000001447 0.000001996 0.000002277 42 1 0.000000981 -0.000001528 0.000003147 43 1 0.000001528 -0.000002107 -0.000002207 44 1 -0.000000603 0.000000729 0.000004229 45 1 0.000001070 -0.000001459 -0.000003022 46 1 -0.000000644 0.000000953 -0.000001433 47 1 0.000000556 -0.000000769 -0.000003568 48 1 -0.000001151 0.000001650 -0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000042 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 18 19 81 DE= -1.86D-11 DEPred=-2.13D-11 R= 8.74D-01 Trust test= 8.74D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00148 0.00275 0.00325 0.00370 0.00632 Eigenvalues --- 0.00697 0.01003 0.01195 0.01477 0.01541 Eigenvalues --- 0.01819 0.01905 0.01925 0.02048 0.02062 Eigenvalues --- 0.02123 0.02130 0.02162 0.02169 0.02178 Eigenvalues --- 0.02183 0.02197 0.02207 0.02222 0.02228 Eigenvalues --- 0.02245 0.02256 0.02268 0.02270 0.02439 Eigenvalues --- 0.02477 0.02511 0.02783 0.03375 0.04053 Eigenvalues --- 0.04899 0.05108 0.05394 0.05623 0.05658 Eigenvalues --- 0.05682 0.05943 0.06223 0.06697 0.06942 Eigenvalues --- 0.07838 0.08490 0.08682 0.09193 0.12396 Eigenvalues --- 0.13726 0.14776 0.15509 0.15965 0.15999 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16022 Eigenvalues --- 0.16062 0.16114 0.16230 0.16349 0.17224 Eigenvalues --- 0.17706 0.20294 0.20706 0.21593 0.21980 Eigenvalues --- 0.22463 0.22751 0.23071 0.23907 0.24208 Eigenvalues --- 0.24412 0.24745 0.24958 0.25005 0.25199 Eigenvalues --- 0.25333 0.25841 0.25975 0.26440 0.27393 Eigenvalues --- 0.28083 0.28721 0.30827 0.31990 0.32064 Eigenvalues --- 0.32911 0.33658 0.34235 0.34442 0.34453 Eigenvalues --- 0.34577 0.34628 0.34906 0.35165 0.35339 Eigenvalues --- 0.35368 0.35389 0.35463 0.35551 0.35557 Eigenvalues --- 0.35705 0.35918 0.35976 0.36168 0.36257 Eigenvalues --- 0.37231 0.40831 0.41853 0.42337 0.42408 Eigenvalues --- 0.43288 0.44658 0.44948 0.45522 0.45924 Eigenvalues --- 0.46550 0.46582 0.47170 0.47457 0.47777 Eigenvalues --- 0.48750 0.49280 0.49714 0.49828 0.52360 Eigenvalues --- 0.52923 0.53789 0.55049 0.56548 0.61148 Eigenvalues --- 0.63210 0.66938 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.77986430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48030538D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 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0.00000 0.00000 -0.00596 D85 0.00296 -0.00000 0.00000 0.00000 0.00000 0.00296 D86 -3.12642 0.00000 0.00000 0.00001 0.00001 -3.12641 D87 3.13050 -0.00000 0.00000 -0.00000 -0.00000 3.13050 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96770 0.00000 0.00000 0.00006 0.00006 -2.96764 D90 0.17593 0.00000 0.00000 0.00006 0.00006 0.17599 D91 0.18846 0.00000 0.00000 0.00007 0.00007 0.18853 D92 -2.95109 0.00000 0.00000 0.00007 0.00007 -2.95102 D93 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13171 D102 0.02246 0.00000 0.00000 0.00001 0.00001 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12115 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D111 3.12492 0.00000 0.00000 -0.00001 -0.00001 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.878704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633133 2.627140 2 9 0 -3.562611 -1.017866 1.751512 3 9 0 -6.953662 -0.906179 -1.480680 4 8 0 -0.769906 0.275535 -1.203642 5 7 0 -2.138729 1.986181 0.763971 6 7 0 1.556310 -1.068450 0.257638 7 7 0 -1.855237 2.696676 -0.349394 8 7 0 -3.726360 3.486139 0.631505 9 7 0 8.613557 0.928142 -1.745814 10 6 0 -1.497812 -0.216173 -0.101795 11 6 0 -0.873096 -1.582571 0.305076 12 6 0 -1.381763 0.793728 1.068027 13 6 0 -2.971744 -0.418647 -0.466321 14 6 0 -0.802286 -2.536264 -0.888856 15 6 0 0.489295 -1.406010 0.914285 16 6 0 -3.934332 -0.803298 0.467799 17 6 0 -3.417795 -0.208315 -1.772190 18 6 0 2.655887 -0.964243 1.077974 19 6 0 -5.274497 -0.973785 0.158932 20 6 0 -4.752364 -0.368224 -2.134171 21 6 0 -3.260855 2.458890 1.325276 22 6 0 2.411824 -1.233739 2.402344 23 6 0 -5.660377 -0.748567 -1.155931 24 6 0 3.943017 -0.572128 0.491628 25 6 0 -2.836123 3.584625 -0.383405 26 6 0 5.139558 -0.645191 1.221743 27 6 0 3.982830 -0.109078 -0.832810 28 6 0 6.342451 -0.258878 0.652485 29 6 0 5.180343 0.278395 -1.413910 30 6 0 6.367803 0.206458 -0.671240 31 6 0 7.605522 0.604036 -1.263500 32 1 0 -1.531109 -2.008901 1.069157 33 1 0 -0.331242 1.063727 1.198424 34 1 0 -1.765282 0.383524 2.000828 35 1 0 -0.133757 -2.135268 -1.652099 36 1 0 -1.794016 -2.674832 -1.327425 37 1 0 -0.424524 -3.511305 -0.570376 38 1 0 -0.985358 1.225202 -1.278116 39 1 0 -2.686371 0.082933 -2.517844 40 1 0 -5.988726 -1.269204 0.918767 41 1 0 -5.088830 -0.202995 -3.151943 42 1 0 -3.686934 2.036022 2.223997 43 1 0 3.095117 -1.209385 3.239906 44 1 0 -2.900628 4.328050 -1.165826 45 1 0 5.137225 -1.017792 2.241060 46 1 0 3.057349 -0.055666 -1.396053 47 1 0 7.264113 -0.319731 1.222185 48 1 0 5.203972 0.638373 -2.437539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545753 4.266735 6.301748 0.000000 5 N 4.998361 3.467993 6.048783 2.944740 0.000000 6 N 2.562173 5.332689 8.687215 3.058254 4.820836 7 N 5.869891 4.596385 6.344628 2.787402 1.350834 8 N 7.094550 4.644060 5.845447 4.734593 2.188148 9 N 9.345252 12.817071 15.677159 9.421742 11.091895 10 C 3.815820 2.888053 5.669543 1.409145 2.451671 11 C 2.840292 3.105569 6.373359 2.395712 3.814237 12 C 3.593764 2.916354 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952731 4.110532 6.391154 2.829549 4.997042 15 C 1.749197 4.155664 7.834749 2.983085 4.293724 16 C 5.234937 1.353564 3.594928 3.737805 3.330631 17 C 6.233202 3.618401 3.615847 2.751122 3.589420 18 C 2.536747 6.255097 9.944521 4.298706 5.638435 19 C 6.554622 2.338549 2.347869 4.869163 4.354367 20 C 7.394290 4.115347 2.358422 4.140083 4.557800 21 C 5.883949 3.515760 5.730087 4.167408 1.340777 22 C 1.712540 6.013656 10.143840 5.040282 5.810309 23 C 7.505851 3.595327 1.342717 4.996776 4.854573 24 C 3.975752 7.623676 11.078772 5.079774 6.603541 25 C 7.016628 5.125288 6.190756 3.986492 2.087547 26 C 4.702805 8.726241 12.394239 6.453835 7.752880 27 C 4.966826 8.027347 10.984623 4.782671 6.664331 28 C 6.077176 9.994708 13.481692 7.369968 8.774004 29 C 6.285538 9.388260 12.191872 5.953963 7.824865 30 C 6.759530 10.294748 13.392333 7.157871 8.808425 31 C 8.184084 11.681099 14.638912 8.382082 10.048453 32 H 2.797448 2.361093 6.092762 3.311147 4.052533 33 H 3.241745 3.883385 7.410437 2.565852 2.075255 34 H 3.293184 2.292694 6.379931 3.357240 2.058589 35 H 4.400678 4.958850 6.931893 2.533332 5.181086 36 H 4.822412 3.918331 5.456516 3.125506 5.120333 37 H 3.893441 4.632061 7.088370 3.854928 5.911120 38 H 5.145240 4.566425 6.340699 0.976644 2.465659 39 H 6.426919 4.495215 4.501535 2.331751 3.833090 40 H 6.972797 2.577337 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762140 5.369355 42 H 5.780658 3.092722 5.749146 4.832916 2.128638 43 H 2.449418 6.824759 11.106476 6.073591 6.613248 44 H 7.958349 6.126002 6.627470 4.578678 3.128731 45 H 4.435367 8.713598 12.651219 6.959372 8.009067 46 H 4.893287 7.393028 10.047431 3.846374 5.986157 47 H 6.780830 10.862115 14.484285 8.413349 9.692298 48 H 7.109434 9.856178 12.292651 6.110758 8.122901 6 7 8 9 10 6 N 0.000000 7 N 5.116964 0.000000 8 N 6.985031 2.255330 0.000000 9 N 7.602955 10.708565 12.824529 0.000000 10 C 3.191118 2.945123 4.383066 10.307864 0.000000 11 C 2.483664 4.439019 5.825761 10.025289 1.556553 12 C 3.571654 2.419601 3.596771 10.384710 1.549791 13 C 4.631375 3.311420 4.125775 11.733293 1.531780 14 C 3.005313 5.365015 6.865205 10.069488 2.546771 15 C 1.297557 4.891396 6.464119 8.861604 2.529175 16 C 5.501057 4.152139 4.297595 12.858752 2.570172 17 C 5.440750 3.592340 4.418365 12.084935 2.544919 18 C 1.375819 5.982470 7.793479 6.859208 4.382315 19 C 6.832176 5.042025 4.744573 14.146499 3.860738 20 C 6.783100 4.579562 4.853634 13.434256 3.840023 21 C 6.065233 2.199277 1.324105 12.360277 3.507251 22 C 2.314948 6.420906 7.942949 7.768039 4.753042 23 C 7.360780 5.196084 4.986791 14.384176 4.326846 24 C 2.448970 6.709109 8.678043 5.391744 5.484658 25 C 6.430825 1.323535 1.353612 11.832507 4.039361 26 C 3.734744 7.909722 9.799019 4.832229 6.781629 27 C 2.827980 6.495304 8.631420 4.832498 5.530216 28 C 4.870160 8.771611 10.742745 3.509812 7.876579 29 C 4.212087 7.515362 9.685180 3.509885 6.823782 30 C 5.063464 8.597859 10.693250 2.592093 7.897519 31 C 6.457866 9.732456 11.845215 1.163531 9.213740 32 H 3.327938 4.925424 5.933476 10.929983 2.141521 33 H 2.999018 2.717504 4.209074 9.417874 2.165549 34 H 4.022426 3.298834 3.917537 11.047816 2.202771 35 H 2.764332 5.292280 7.051373 9.268698 2.819046 36 H 4.039502 5.460164 6.747513 11.021526 2.763134 37 H 3.252207 6.374544 7.830126 10.137911 3.497058 38 H 3.752260 1.945367 4.033805 9.614893 1.929741 39 H 5.198974 3.496372 4.752030 11.357764 2.709138 40 H 7.576606 5.867040 5.273908 15.005165 4.724269 41 H 7.518786 5.168994 5.457152 13.820712 4.711580 42 H 6.402806 3.227060 2.154165 12.972621 3.908189 43 H 3.358825 7.255784 8.682411 7.738191 5.766146 44 H 7.142322 2.102566 2.149661 12.019660 4.873399 45 H 4.093834 8.330801 10.071703 5.636197 7.082039 46 H 2.452253 5.727511 7.916696 5.653465 4.738181 47 H 5.836947 9.732992 11.645774 3.491017 8.861997 48 H 4.845891 7.643912 9.863044 3.491092 7.148416 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854834 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486768 17 C 3.560773 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403769 5.861122 4.277690 2.217222 19 C 4.445706 4.370804 2.449854 4.851790 5.829123 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803707 2.523871 3.402003 5.991536 5.400925 22 C 3.912917 4.503591 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183458 6.522001 24 C 4.924504 5.527303 6.982488 5.318032 3.578016 25 C 5.570223 3.465677 4.006427 6.469718 6.135865 26 C 6.153940 6.679951 8.288191 6.583031 4.722110 27 C 5.200576 5.762560 6.971101 5.365790 4.115721 28 C 7.344180 7.806674 9.382510 7.655683 5.970251 29 C 6.562182 7.034687 8.236524 6.632483 5.501240 30 C 7.522264 7.964027 9.362687 7.679848 6.298477 31 C 8.895429 9.286728 10.656451 8.982933 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617941 34 H 2.745378 1.088794 2.861093 4.219336 3.076707 35 H 2.163939 4.187556 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703143 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907272 40 H 5.161829 5.049957 3.426965 5.636674 6.479466 41 H 5.623755 5.704730 3.426533 5.379606 7.006920 42 H 4.969321 2.862407 3.711429 6.238336 5.568107 43 H 4.949668 5.363952 7.153194 5.830697 3.498211 44 H 6.419492 4.448424 4.798490 7.183214 6.978387 45 H 6.339635 6.866937 8.569963 6.883307 4.849155 46 H 4.546832 5.147706 6.111147 4.615993 3.708907 47 H 8.285532 8.718643 10.374662 8.627648 6.868258 48 H 7.027466 7.462241 8.476162 6.967917 6.135341 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620363 6.751627 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090587 6.840090 4.147092 4.710090 22 C 6.648417 7.243113 1.373371 8.011243 8.523771 23 C 2.370385 2.387639 8.613774 1.388701 1.387840 24 C 7.880776 7.709655 1.467740 9.232257 9.085485 25 C 4.602660 4.080864 7.279423 5.197970 4.728866 26 C 9.106531 9.076496 2.508204 10.473303 10.449354 27 C 8.053259 7.460666 2.478544 9.350367 8.835401 28 C 10.292851 10.057038 3.777478 11.649385 11.439945 29 C 9.369535 8.619352 3.758526 10.646382 9.979758 30 C 10.413982 9.856067 4.267156 11.731382 11.230697 31 C 11.753562 11.064909 5.695691 13.054031 12.426613 32 H 2.755103 3.856806 4.315359 3.989101 4.830074 33 H 4.123331 4.468719 3.612493 5.446813 5.718653 34 H 2.909211 4.161339 4.713265 4.189208 5.156161 35 H 4.551097 3.809524 4.075134 5.572798 4.968538 36 H 3.362502 2.986333 5.339821 4.149285 3.837070 37 H 4.553006 4.616685 4.323599 5.522059 5.572667 38 H 3.982396 2.866326 4.858343 5.029648 4.178776 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347712 4.591186 7.109595 3.980425 5.090104 43 H 7.567208 8.278966 2.219677 8.921791 9.548362 44 H 5.483431 4.605838 7.994865 5.958161 5.140196 45 H 9.245735 9.484186 2.740926 10.617963 10.833677 46 H 7.274373 6.487855 2.665989 8.525290 7.850740 47 H 11.234239 11.094226 4.655314 12.600597 12.476506 48 H 9.696804 8.688753 4.628169 10.915082 10.011688 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711887 8.834996 0.000000 24 C 7.859886 2.536359 9.745294 0.000000 25 C 2.089800 7.649704 5.229699 8.000063 0.000000 26 C 8.956169 3.029973 11.059052 1.403609 9.169478 27 C 7.982654 3.768175 9.669788 1.403615 7.768109 28 C 10.003119 4.411597 12.148171 2.425137 10.004589 29 C 9.138463 4.951266 10.892310 2.425992 8.732515 30 C 10.088141 5.212567 12.075766 2.799651 9.808523 31 C 11.323444 6.617426 13.335111 4.228213 10.894330 32 H 4.797789 4.233791 4.856987 5.688929 5.924570 33 H 3.247338 3.775207 6.101400 4.630860 3.889928 34 H 2.645799 4.497218 5.139896 5.981273 4.132592 35 H 6.304744 4.871473 5.719498 4.864058 6.452096 36 H 5.961841 5.803190 4.323038 6.375254 6.415447 37 H 6.876155 4.697790 5.948930 5.370477 7.496865 38 H 3.671174 5.579698 5.076071 5.536358 3.129331 39 H 4.554643 7.206488 3.375042 7.309912 4.103669 40 H 4.637372 8.530621 2.164082 9.965333 5.932471 41 H 5.520201 9.390013 2.146713 9.746082 5.204379 42 H 1.080769 6.922283 4.803366 8.247406 3.149698 43 H 7.584222 1.081200 9.807875 2.945855 8.443371 44 H 3.135141 8.478649 5.778265 8.578716 1.081214 45 H 9.135300 2.738696 11.322555 2.164547 9.573104 46 H 7.324501 4.028942 8.748515 2.148134 7.000727 47 H 10.886060 5.076701 13.148452 3.409854 10.946994 48 H 9.440675 5.892822 11.027248 3.411061 8.805849 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810344 6.134357 8.076457 7.512718 8.386276 33 H 5.731544 4.910458 6.825358 6.149683 7.007693 34 H 7.024389 6.427515 8.244152 7.740361 8.562615 35 H 6.187661 4.660791 7.125533 5.841418 6.979689 36 H 7.661080 6.340322 8.715445 7.574345 8.680305 37 H 6.510400 5.573938 7.606945 6.818204 7.743878 38 H 6.874755 5.163477 7.721820 6.239451 7.448162 39 H 8.704013 6.881457 9.575357 7.946199 9.241390 40 H 11.149883 10.190478 12.375362 11.514536 12.545498 41 H 11.133040 9.363878 12.047863 10.426333 11.729279 42 H 9.279029 8.530580 10.407920 9.744343 10.622027 43 H 2.927633 4.311116 4.259506 5.312217 5.292651 44 H 9.750806 8.196402 10.477628 9.042309 10.155588 45 H 1.085285 3.406914 2.133563 3.878242 3.390370 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322537 3.301126 0.000000 34 H 9.925544 2.578090 1.778482 0.000000 35 H 8.218956 3.061666 4.289296 4.727586 0.000000 36 H 9.955219 2.501238 4.743042 4.520137 1.775669 37 H 9.049757 2.483912 4.905943 4.855761 1.774303 38 H 8.613320 4.033232 2.566553 3.473928 3.486810 39 H 10.381137 4.310102 4.507687 4.621381 3.490812 40 H 13.895139 4.521074 6.126002 4.662601 6.452912 41 H 12.859397 5.808301 6.570002 6.159629 5.525935 42 H 11.905159 4.726800 3.641130 2.544268 6.711844 43 H 6.626682 5.172363 4.590710 5.262713 5.934189 44 H 11.147064 6.857673 4.779878 5.184206 7.047448 45 H 4.583095 6.842684 5.943394 7.047410 6.647458 46 H 4.597680 5.562943 4.412131 5.915188 3.817520 47 H 2.673674 8.957268 7.720359 9.090150 8.141632 48 H 2.673386 8.041535 6.636245 8.266471 6.066411 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671952 2.394817 0.000000 40 H 4.961528 6.181012 6.006833 4.954202 0.000000 41 H 4.504958 6.274166 4.731750 2.501129 4.303173 42 H 6.195795 7.016030 4.496748 5.225011 4.233956 43 H 6.849209 5.674940 6.556677 8.261197 9.375898 44 H 7.091619 8.242642 3.648087 4.460368 6.723922 45 H 7.970067 6.712289 7.409564 9.223200 11.207071 46 H 5.513663 4.974597 4.242406 5.853883 9.416078 47 H 9.700346 8.515548 8.757403 10.637768 13.290271 48 H 7.821861 7.237823 6.324273 7.910277 11.839768 41 42 43 44 45 41 H 0.000000 42 H 5.989928 0.000000 43 H 10.432907 7.586894 0.000000 44 H 5.409553 4.166842 9.274838 0.000000 45 H 11.589675 9.337658 2.281360 10.236795 0.000000 46 H 8.334572 7.935066 4.777511 7.400504 4.298856 47 H 13.105031 11.246272 4.716271 11.429192 2.459482 48 H 10.351813 10.135657 6.332050 8.995305 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628067 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1939806097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1397209313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1624 1432. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3345 2805. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001225 -0.000001746 -0.000001358 2 9 0.000000814 -0.000001209 0.000001054 3 9 -0.000000612 0.000000886 0.000002691 4 8 -0.000000476 0.000000681 0.000000670 5 7 0.000000301 -0.000000620 0.000002499 6 7 0.000000041 -0.000000149 -0.000001365 7 7 -0.000000007 0.000000184 0.000002538 8 7 0.000000382 -0.000000717 0.000004187 9 7 -0.000000886 0.000001201 -0.000003367 10 6 -0.000000036 0.000000008 0.000000513 11 6 0.000000084 -0.000000149 -0.000000684 12 6 0.000000572 -0.000000724 0.000001209 13 6 -0.000000276 0.000000271 0.000001075 14 6 -0.000000382 0.000000498 -0.000001329 15 6 0.000000613 -0.000000600 -0.000001108 16 6 0.000000147 -0.000000361 0.000001246 17 6 -0.000000776 0.000001109 0.000001538 18 6 0.000000310 -0.000000766 -0.000001933 19 6 0.000000288 -0.000000178 0.000002014 20 6 -0.000000943 0.000001350 0.000002000 21 6 0.000000461 -0.000000724 0.000003042 22 6 0.000001166 -0.000001575 -0.000001805 23 6 -0.000000663 0.000000694 0.000002067 24 6 0.000000347 -0.000000300 -0.000002106 25 6 -0.000000434 0.000000359 0.000003771 26 6 0.000000735 -0.000000732 -0.000002704 27 6 -0.000000372 0.000000640 -0.000002226 28 6 0.000000238 -0.000000420 -0.000002971 29 6 -0.000000675 0.000000912 -0.000002159 30 6 -0.000000299 0.000000535 -0.000002916 31 6 -0.000000517 0.000000885 -0.000003092 32 1 0.000000580 -0.000000741 -0.000000586 33 1 0.000000561 -0.000000797 0.000000894 34 1 0.000000918 -0.000001337 0.000001068 35 1 -0.000000734 0.000001068 -0.000001297 36 1 -0.000000548 0.000000847 -0.000000856 37 1 -0.000000233 0.000000385 -0.000002068 38 1 -0.000000648 0.000000841 0.000001268 39 1 -0.000001164 0.000001607 0.000001350 40 1 0.000000420 -0.000000685 0.000001978 41 1 -0.000001484 0.000002006 0.000002229 42 1 0.000001091 -0.000001437 0.000002986 43 1 0.000001545 -0.000002113 -0.000002174 44 1 -0.000000550 0.000000704 0.000004208 45 1 0.000001061 -0.000001382 -0.000003040 46 1 -0.000000624 0.000000900 -0.000001405 47 1 0.000000591 -0.000000727 -0.000003534 48 1 -0.000001152 0.000001622 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000057 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 18 19 82 DE= 6.82D-12 DEPred=-1.88D-11 R=-3.63D-01 Trust test=-3.63D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00124 0.00225 0.00355 0.00368 0.00643 Eigenvalues --- 0.00695 0.01013 0.01251 0.01470 0.01543 Eigenvalues --- 0.01819 0.01908 0.01928 0.02048 0.02062 Eigenvalues --- 0.02123 0.02130 0.02164 0.02170 0.02180 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02232 Eigenvalues --- 0.02245 0.02256 0.02269 0.02274 0.02435 Eigenvalues --- 0.02479 0.02511 0.02783 0.03367 0.04062 Eigenvalues --- 0.04898 0.05128 0.05426 0.05627 0.05658 Eigenvalues --- 0.05681 0.05940 0.06226 0.06705 0.06927 Eigenvalues --- 0.07834 0.08529 0.08689 0.09206 0.12489 Eigenvalues --- 0.14125 0.14852 0.15566 0.15970 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16024 Eigenvalues --- 0.16064 0.16116 0.16262 0.16348 0.17214 Eigenvalues --- 0.17758 0.20281 0.20763 0.21676 0.22010 Eigenvalues --- 0.22514 0.22766 0.23149 0.23918 0.24219 Eigenvalues --- 0.24437 0.24753 0.24970 0.25002 0.25198 Eigenvalues --- 0.25348 0.25868 0.26016 0.26481 0.27409 Eigenvalues --- 0.28065 0.28692 0.30846 0.32059 0.32224 Eigenvalues --- 0.32937 0.33684 0.34231 0.34453 0.34459 Eigenvalues --- 0.34582 0.34651 0.34896 0.35225 0.35340 Eigenvalues --- 0.35375 0.35400 0.35465 0.35552 0.35570 Eigenvalues --- 0.35699 0.35927 0.35984 0.36195 0.36296 Eigenvalues --- 0.37230 0.41215 0.41978 0.42305 0.42370 Eigenvalues --- 0.43296 0.44727 0.45025 0.45634 0.46014 Eigenvalues --- 0.46568 0.46752 0.47287 0.47485 0.47801 Eigenvalues --- 0.49031 0.49383 0.49816 0.49832 0.52365 Eigenvalues --- 0.53132 0.53850 0.55324 0.56606 0.61224 Eigenvalues --- 0.63269 0.67039 1.26596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.37058185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41158 0.58842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 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-0.00000 -0.00000 0.00000 -0.00000 0.00293 D80 -3.13630 -0.00000 -0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13572 0.00000 -0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D85 0.00296 0.00000 -0.00000 0.00000 -0.00000 0.00296 D86 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D87 3.13050 0.00000 0.00000 0.00000 0.00000 3.13050 D88 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D89 -2.96764 -0.00000 -0.00004 -0.00000 -0.00004 -2.96768 D90 0.17599 -0.00000 -0.00004 -0.00000 -0.00004 0.17595 D91 0.18853 -0.00000 -0.00004 -0.00000 -0.00004 0.18849 D92 -2.95102 -0.00000 -0.00004 -0.00000 -0.00004 -2.95106 D93 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 -0.00000 -0.00000 0.02247 D103 0.00785 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12115 -0.00000 -0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13343 D106 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.643782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633130 2.627137 2 9 0 -3.562613 -1.017877 1.751506 3 9 0 -6.953658 -0.906176 -1.480692 4 8 0 -0.769905 0.275547 -1.203635 5 7 0 -2.138738 1.986179 0.763985 6 7 0 1.556312 -1.068447 0.257636 7 7 0 -1.855248 2.696680 -0.349376 8 7 0 -3.726373 3.486133 0.631528 9 7 0 8.613564 0.928118 -1.745824 10 6 0 -1.497813 -0.216168 -0.101793 11 6 0 -0.873095 -1.582567 0.305072 12 6 0 -1.381769 0.793727 1.068035 13 6 0 -2.971744 -0.418644 -0.466322 14 6 0 -0.802282 -2.536254 -0.888866 15 6 0 0.489296 -1.406007 0.914282 16 6 0 -3.934333 -0.803302 0.467793 17 6 0 -3.417792 -0.208304 -1.772191 18 6 0 2.655888 -0.964241 1.077973 19 6 0 -5.274496 -0.973789 0.158922 20 6 0 -4.752361 -0.368214 -2.134175 21 6 0 -3.260864 2.458883 1.325293 22 6 0 2.411824 -1.233736 2.402342 23 6 0 -5.660375 -0.748564 -1.155940 24 6 0 3.943019 -0.572128 0.491626 25 6 0 -2.836136 3.584626 -0.383383 26 6 0 5.139554 -0.645148 1.221756 27 6 0 3.982840 -0.109126 -0.832829 28 6 0 6.342448 -0.258841 0.652496 29 6 0 5.180355 0.278340 -1.413930 30 6 0 6.367808 0.206446 -0.671246 31 6 0 7.605528 0.604018 -1.263508 32 1 0 -1.531107 -2.008903 1.069150 33 1 0 -0.331248 1.063728 1.198436 34 1 0 -1.765287 0.383516 2.000833 35 1 0 -0.133753 -2.135253 -1.652107 36 1 0 -1.794011 -2.674822 -1.327436 37 1 0 -0.424518 -3.511296 -0.570389 38 1 0 -0.985362 1.225214 -1.278106 39 1 0 -2.686368 0.082949 -2.517842 40 1 0 -5.988726 -1.269214 0.918755 41 1 0 -5.088825 -0.202980 -3.151948 42 1 0 -3.686941 2.036009 2.224013 43 1 0 3.095117 -1.209385 3.239905 44 1 0 -2.900645 4.328055 -1.165800 45 1 0 5.137215 -1.017707 2.241089 46 1 0 3.057364 -0.055747 -1.396083 47 1 0 7.264105 -0.319659 1.222208 48 1 0 5.203989 0.638280 -2.437573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545749 4.266735 6.301749 0.000000 5 N 4.998356 3.467992 6.048781 2.944740 0.000000 6 N 2.562173 5.332692 8.687216 3.058255 4.820843 7 N 5.869886 4.596383 6.344622 2.787403 1.350834 8 N 7.094544 4.644058 5.845445 4.734595 2.188148 9 N 9.345254 12.817078 15.677159 9.421746 11.091917 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593759 2.916354 6.358587 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110531 6.391154 2.829549 4.997042 15 C 1.749197 4.155666 7.834750 2.983083 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255101 9.944522 4.298705 5.638440 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883943 3.515760 5.730088 4.167410 1.340777 22 C 1.712540 6.013659 10.143841 5.040279 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623681 11.078773 5.079775 6.603551 25 C 7.016623 5.125285 6.190750 3.986494 2.087547 26 C 4.702805 8.726241 12.394238 6.453829 7.752868 27 C 4.966828 8.027359 10.984626 4.782683 6.664371 28 C 6.077176 9.994709 13.481691 7.369963 8.773999 29 C 6.285540 9.388272 12.191874 5.953975 7.824905 30 C 6.759531 10.294754 13.392334 7.157874 8.808443 31 C 8.184085 11.681106 14.638913 8.382085 10.048473 32 H 2.797449 2.361093 6.092763 3.311147 4.052533 33 H 3.241739 3.883386 7.410436 2.565852 2.075255 34 H 3.293179 2.292694 6.379931 3.357240 2.058589 35 H 4.400680 4.958850 6.931891 2.533332 5.181088 36 H 4.822415 3.918329 5.456515 3.125507 5.120333 37 H 3.893445 4.632060 7.088369 3.854928 5.911120 38 H 5.145236 4.566424 6.340696 0.976644 2.465661 39 H 6.426917 4.495215 4.501535 2.331751 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780652 3.092723 5.749151 4.832918 2.128638 43 H 2.449417 6.824762 11.106478 6.073587 6.613247 44 H 7.958343 6.125999 6.627462 4.578680 3.128731 45 H 4.435367 8.713594 12.651218 6.959360 8.009036 46 H 4.893290 7.393045 10.047435 3.846398 5.986220 47 H 6.780830 10.862113 14.484283 8.413341 9.692281 48 H 7.109436 9.856194 12.292654 6.110776 8.122958 6 7 8 9 10 6 N 0.000000 7 N 5.116972 0.000000 8 N 6.985038 2.255330 0.000000 9 N 7.602955 10.708590 12.824557 0.000000 10 C 3.191121 2.945122 4.383067 10.307869 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571661 2.419601 3.596771 10.384726 1.549791 13 C 4.631377 3.311417 4.125775 11.733296 1.531780 14 C 3.005310 5.365015 6.865206 10.069478 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501059 4.152136 4.297594 12.858756 2.570172 17 C 5.440750 3.592336 4.418366 12.084936 2.544919 18 C 1.375819 5.982476 7.793484 6.859209 4.382316 19 C 6.832178 5.042020 4.744570 14.146502 3.860738 20 C 6.783100 4.579557 4.853633 13.434255 3.840023 21 C 6.065240 2.199277 1.324105 12.360300 3.507252 22 C 2.314948 6.420906 7.942947 7.768041 4.753041 23 C 7.360781 5.196079 4.986789 14.384177 4.326846 24 C 2.448970 6.709121 8.678055 5.391744 5.484661 25 C 6.430833 1.323535 1.353612 11.832536 4.039361 26 C 3.734746 7.909711 9.799006 4.832229 6.781626 27 C 2.827976 6.495349 8.631465 4.832498 5.530229 28 C 4.870162 8.771607 10.742738 3.509812 7.876577 29 C 4.212084 7.515408 9.685227 3.509884 6.823794 30 C 5.063464 8.597879 10.693272 2.592093 7.897523 31 C 6.457866 9.732480 11.845241 1.163531 9.213745 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999026 2.717506 4.209074 9.417893 2.165549 34 H 4.022432 3.298834 3.917536 11.047831 2.202771 35 H 2.764329 5.292281 7.051375 9.268688 2.819046 36 H 4.039500 5.460163 6.747512 11.021517 2.763134 37 H 3.252203 6.374544 7.830126 10.137897 3.497058 38 H 3.752265 1.945368 4.033807 9.614904 1.929741 39 H 5.198974 3.496369 4.752032 11.357762 2.709138 40 H 7.576608 5.867036 5.273905 15.005169 4.724270 41 H 7.518786 5.168989 5.457153 13.820710 4.711580 42 H 6.402812 3.227060 2.154165 12.972642 3.908191 43 H 3.358825 7.255784 8.682410 7.738196 5.766145 44 H 7.142330 2.102566 2.149661 12.019692 4.873398 45 H 4.093840 8.330770 10.071666 5.636196 7.082031 46 H 2.452245 5.727584 7.916768 5.653464 4.738202 47 H 5.836949 9.732974 11.645753 3.491018 8.861992 48 H 4.845887 7.643979 9.863113 3.491092 7.148433 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403773 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991537 5.400926 22 C 3.912917 4.503591 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183458 6.522002 24 C 4.924504 5.527312 6.982490 5.318028 3.578016 25 C 5.570223 3.465677 4.006425 6.469718 6.135867 26 C 6.153943 6.679943 8.288188 6.583040 4.722113 27 C 5.200572 5.762591 6.971110 5.365769 4.115720 28 C 7.344182 7.806670 9.382508 7.655689 5.970252 29 C 6.562179 7.034717 8.236532 6.632463 5.501239 30 C 7.522263 7.964040 9.362690 7.679840 6.298477 31 C 8.895428 9.286743 10.656454 8.982924 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088793 2.861093 4.219336 3.076708 35 H 2.163939 4.187558 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636674 6.479468 41 H 5.623755 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711433 6.238338 5.568108 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798487 7.183213 6.978389 45 H 6.339641 6.866913 8.569957 6.883329 4.849159 46 H 4.546824 5.147755 6.111161 4.615956 3.708903 47 H 8.285535 8.718631 10.374658 8.627660 6.868261 48 H 7.027461 7.462282 8.476174 6.967887 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090590 6.840094 4.147092 4.710091 22 C 6.648418 7.243112 1.373371 8.011244 8.523771 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880779 7.709655 1.467740 9.232260 9.085485 25 C 4.602657 4.080862 7.279429 5.197965 4.728862 26 C 9.106530 9.076493 2.508205 10.473303 10.449351 27 C 8.053268 7.460670 2.478545 9.350374 8.835404 28 C 10.292851 10.057035 3.777478 11.649385 11.439942 29 C 9.369544 8.619356 3.758526 10.646389 9.979760 30 C 10.413986 9.856068 4.267156 11.731385 11.230697 31 C 11.753567 11.064909 5.695691 13.054034 12.426613 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612499 5.446813 5.718653 34 H 2.909211 4.161338 4.713270 4.189208 5.156161 35 H 4.551096 3.809523 4.075132 5.572797 4.968536 36 H 3.362501 2.986332 5.339820 4.149283 3.837069 37 H 4.553005 4.616685 4.323597 5.522059 5.572667 38 H 3.982395 2.866324 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347715 4.591191 7.109598 3.980429 5.090109 43 H 7.567210 8.278965 2.219677 8.921792 9.548361 44 H 5.483426 4.605834 7.994871 5.958155 5.140189 45 H 9.245730 9.484182 2.740927 10.617960 10.833674 46 H 7.274386 6.487864 2.665989 8.525300 7.850746 47 H 11.234236 11.094222 4.655314 12.600595 12.476502 48 H 9.696816 8.688760 4.628169 10.915091 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711888 8.834997 0.000000 24 C 7.859896 2.536360 9.745295 0.000000 25 C 2.089800 7.649704 5.229694 8.000075 0.000000 26 C 8.956157 3.029972 11.059051 1.403609 9.169466 27 C 7.982694 3.768178 9.669792 1.403615 7.768156 28 C 10.003114 4.411597 12.148170 2.425137 10.004584 29 C 9.138505 4.951269 10.892314 2.425992 8.732565 30 C 10.088160 5.212569 12.075767 2.799652 9.808546 31 C 11.323466 6.617428 13.335113 4.228213 10.894357 32 H 4.797789 4.233791 4.856989 5.688929 5.924569 33 H 3.247337 3.775205 6.101400 4.630871 3.889929 34 H 2.645799 4.497219 5.139896 5.981281 4.132591 35 H 6.304745 4.871473 5.719496 4.864054 6.452097 36 H 5.961841 5.803191 4.323037 6.375250 6.415446 37 H 6.876155 4.697792 5.948929 5.370471 7.496865 38 H 3.671177 5.579696 5.076068 5.536364 3.129333 39 H 4.554646 7.206486 3.375042 7.309911 4.103668 40 H 4.637371 8.530624 2.164082 9.965337 5.932466 41 H 5.520203 9.390012 2.146713 9.746082 5.204375 42 H 1.080769 6.922281 4.803371 8.247414 3.149698 43 H 7.584221 1.081200 9.807876 2.945857 8.443371 44 H 3.135141 8.478649 5.778258 8.578729 1.081214 45 H 9.135266 2.738691 11.322553 2.164547 9.573070 46 H 7.324565 4.028947 8.748522 2.148134 7.000802 47 H 10.886041 5.076700 13.148450 3.409854 10.946974 48 H 9.440735 5.892827 11.027253 3.411061 8.805922 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810347 6.134353 8.076458 7.512714 8.386275 33 H 5.731533 4.910497 6.825354 6.149720 7.007710 34 H 7.024382 6.427543 8.244150 7.740388 8.562628 35 H 6.187671 4.660767 7.125539 5.841395 6.979680 36 H 7.661089 6.340303 8.715450 7.574326 8.680298 37 H 6.510414 5.573907 7.606953 6.818174 7.743866 38 H 6.874748 5.163503 7.721816 6.239477 7.448172 39 H 8.704009 6.881461 9.575353 7.946201 9.241389 40 H 11.149883 10.190485 12.375363 11.514543 12.545502 41 H 11.133038 9.363879 12.047860 10.426333 11.729278 42 H 9.279016 8.530618 10.407913 9.744381 10.622044 43 H 2.927629 4.311123 4.259505 5.312224 5.292655 44 H 9.750793 8.196451 10.477623 9.042362 10.155613 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322555 3.301126 0.000000 34 H 9.925559 2.578089 1.778482 0.000000 35 H 8.218947 3.061666 4.289298 4.727586 0.000000 36 H 9.955210 2.501238 4.743043 4.520136 1.775669 37 H 9.049743 2.483911 4.905944 4.855760 1.774303 38 H 8.613332 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310103 4.507687 4.621381 3.490811 40 H 13.895144 4.521076 6.126002 4.662601 6.452911 41 H 12.859395 5.808303 6.570002 6.159629 5.525934 42 H 11.905178 4.726800 3.641129 2.544267 6.711846 43 H 6.626686 5.172364 4.590709 5.262714 5.934190 44 H 11.147093 6.857673 4.779879 5.184206 7.047449 45 H 4.583095 6.842691 5.943365 7.047389 6.647480 46 H 4.597680 5.562936 4.412193 5.915231 3.817476 47 H 2.673674 8.957272 7.720344 9.090139 8.141644 48 H 2.673386 8.041529 6.636295 8.266509 6.066377 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671952 2.394814 0.000000 40 H 4.961526 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731747 2.501129 4.303173 42 H 6.195797 7.016031 4.496750 5.225015 4.233959 43 H 6.849210 5.674942 6.556676 8.261195 9.375901 44 H 7.091618 8.242642 3.648088 4.460366 6.723915 45 H 7.970087 6.712322 7.409546 9.223195 11.207069 46 H 5.513629 4.974544 4.242453 5.853891 9.416089 47 H 9.700358 8.515566 8.757391 10.637762 13.290270 48 H 7.821832 7.237779 6.324311 7.910282 11.839778 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432906 7.586892 0.000000 44 H 5.409547 4.166842 9.274839 0.000000 45 H 11.589673 9.337624 2.281347 10.236760 0.000000 46 H 8.334575 7.935124 4.777519 7.400583 4.298856 47 H 13.105027 11.246253 4.716267 11.429172 2.459481 48 H 10.351815 10.135713 6.332058 8.995384 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936493806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393897166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001244 -0.000001729 -0.000001384 2 9 0.000000834 -0.000001198 0.000001007 3 9 -0.000000663 0.000000886 0.000002672 4 8 -0.000000536 0.000000770 0.000000583 5 7 0.000000444 -0.000000545 0.000002245 6 7 0.000000169 -0.000000165 -0.000001365 7 7 -0.000000226 0.000000199 0.000002697 8 7 0.000000272 -0.000000422 0.000003978 9 7 -0.000000803 0.000001222 -0.000003380 10 6 -0.000000033 0.000000049 0.000000570 11 6 0.000000180 -0.000000220 -0.000000604 12 6 0.000000506 -0.000000728 0.000001200 13 6 -0.000000196 0.000000259 0.000001156 14 6 -0.000000385 0.000000554 -0.000001250 15 6 0.000000412 -0.000000618 -0.000001133 16 6 0.000000231 -0.000000371 0.000001375 17 6 -0.000000827 0.000001116 0.000001447 18 6 0.000000596 -0.000000683 -0.000001804 19 6 0.000000084 -0.000000169 0.000001828 20 6 -0.000000998 0.000001333 0.000002004 21 6 0.000000572 -0.000000911 0.000003179 22 6 0.000001148 -0.000001553 -0.000001987 23 6 -0.000000510 0.000000686 0.000002176 24 6 0.000000179 -0.000000308 -0.000002195 25 6 -0.000000201 0.000000191 0.000003727 26 6 0.000000548 -0.000000769 -0.000002805 27 6 -0.000000368 0.000000567 -0.000001865 28 6 0.000000323 -0.000000394 -0.000003066 29 6 -0.000000719 0.000000962 -0.000002210 30 6 -0.000000311 0.000000484 -0.000002792 31 6 -0.000000533 0.000000904 -0.000003141 32 1 0.000000526 -0.000000729 -0.000000576 33 1 0.000000554 -0.000000807 0.000000878 34 1 0.000000931 -0.000001347 0.000001110 35 1 -0.000000731 0.000001072 -0.000001317 36 1 -0.000000585 0.000000835 -0.000000892 37 1 -0.000000220 0.000000356 -0.000002078 38 1 -0.000000609 0.000000810 0.000001288 39 1 -0.000001161 0.000001611 0.000001331 40 1 0.000000454 -0.000000677 0.000001988 41 1 -0.000001452 0.000002000 0.000002269 42 1 0.000001011 -0.000001526 0.000003111 43 1 0.000001525 -0.000002108 -0.000002203 44 1 -0.000000581 0.000000711 0.000004231 45 1 0.000001072 -0.000001431 -0.000003023 46 1 -0.000000626 0.000000935 -0.000001434 47 1 0.000000589 -0.000000745 -0.000003558 48 1 -0.000001129 0.000001641 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000014 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 18 19 83 DE= -1.55D-11 DEPred=-2.64D-11 R= 5.85D-01 Trust test= 5.85D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00153 0.00247 0.00332 0.00363 0.00634 Eigenvalues --- 0.00696 0.01008 0.01203 0.01471 0.01541 Eigenvalues --- 0.01818 0.01908 0.01926 0.02048 0.02062 Eigenvalues --- 0.02123 0.02130 0.02163 0.02169 0.02177 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02228 Eigenvalues --- 0.02245 0.02256 0.02269 0.02271 0.02437 Eigenvalues --- 0.02482 0.02511 0.02782 0.03374 0.04060 Eigenvalues --- 0.04901 0.05119 0.05394 0.05623 0.05658 Eigenvalues --- 0.05682 0.05944 0.06225 0.06699 0.06929 Eigenvalues --- 0.07843 0.08498 0.08693 0.09195 0.12412 Eigenvalues --- 0.13744 0.14769 0.15555 0.15967 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16024 Eigenvalues --- 0.16060 0.16114 0.16223 0.16351 0.17225 Eigenvalues --- 0.17715 0.20307 0.20711 0.21646 0.21989 Eigenvalues --- 0.22465 0.22758 0.23095 0.23909 0.24222 Eigenvalues --- 0.24419 0.24768 0.24957 0.25005 0.25204 Eigenvalues --- 0.25352 0.25843 0.25990 0.26432 0.27394 Eigenvalues --- 0.28077 0.28709 0.30840 0.32046 0.32097 Eigenvalues --- 0.32927 0.33644 0.34236 0.34443 0.34453 Eigenvalues --- 0.34575 0.34626 0.34905 0.35169 0.35340 Eigenvalues --- 0.35369 0.35389 0.35463 0.35551 0.35559 Eigenvalues --- 0.35705 0.35918 0.35978 0.36192 0.36270 Eigenvalues --- 0.37238 0.40947 0.41933 0.42284 0.42375 Eigenvalues --- 0.43295 0.44654 0.44986 0.45570 0.45913 Eigenvalues --- 0.46542 0.46586 0.47115 0.47451 0.47795 Eigenvalues --- 0.48796 0.49314 0.49683 0.49830 0.52374 Eigenvalues --- 0.53037 0.53817 0.55082 0.56572 0.61176 Eigenvalues --- 0.63221 0.66944 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.35303059D-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= 1.52692814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 -0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 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-0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.649807D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633127 2.627139 2 9 0 -3.562614 -1.017876 1.751506 3 9 0 -6.953658 -0.906179 -1.480692 4 8 0 -0.769905 0.275547 -1.203635 5 7 0 -2.138738 1.986180 0.763984 6 7 0 1.556313 -1.068447 0.257637 7 7 0 -1.855248 2.696681 -0.349378 8 7 0 -3.726374 3.486133 0.631524 9 7 0 8.613564 0.928117 -1.745824 10 6 0 -1.497813 -0.216168 -0.101792 11 6 0 -0.873094 -1.582566 0.305073 12 6 0 -1.381769 0.793728 1.068035 13 6 0 -2.971744 -0.418644 -0.466322 14 6 0 -0.802281 -2.536253 -0.888864 15 6 0 0.489296 -1.406006 0.914283 16 6 0 -3.934333 -0.803302 0.467793 17 6 0 -3.417792 -0.208305 -1.772191 18 6 0 2.655889 -0.964240 1.077973 19 6 0 -5.274496 -0.973790 0.158923 20 6 0 -4.752360 -0.368216 -2.134175 21 6 0 -3.260865 2.458883 1.325290 22 6 0 2.411825 -1.233734 2.402343 23 6 0 -5.660374 -0.748565 -1.155940 24 6 0 3.943020 -0.572128 0.491626 25 6 0 -2.836137 3.584626 -0.383386 26 6 0 5.139556 -0.645156 1.221754 27 6 0 3.982839 -0.109119 -0.832826 28 6 0 6.342450 -0.258850 0.652494 29 6 0 5.180354 0.278347 -1.413928 30 6 0 6.367809 0.206445 -0.671246 31 6 0 7.605529 0.604017 -1.263508 32 1 0 -1.531106 -2.008901 1.069152 33 1 0 -0.331249 1.063729 1.198436 34 1 0 -1.765288 0.383518 2.000833 35 1 0 -0.133753 -2.135253 -1.652105 36 1 0 -1.794011 -2.674822 -1.327433 37 1 0 -0.424517 -3.511296 -0.570387 38 1 0 -0.985362 1.225214 -1.278106 39 1 0 -2.686368 0.082948 -2.517842 40 1 0 -5.988726 -1.269215 0.918755 41 1 0 -5.088825 -0.202982 -3.151948 42 1 0 -3.686944 2.036010 2.224010 43 1 0 3.095117 -1.209383 3.239905 44 1 0 -2.900645 4.328055 -1.165803 45 1 0 5.137218 -1.017722 2.241084 46 1 0 3.057362 -0.055733 -1.396078 47 1 0 7.264108 -0.319674 1.222203 48 1 0 5.203987 0.638293 -2.437568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545748 4.266735 6.301749 0.000000 5 N 4.998356 3.467993 6.048782 2.944740 0.000000 6 N 2.562173 5.332692 8.687216 3.058255 4.820844 7 N 5.869887 4.596384 6.344624 2.787403 1.350834 8 N 7.094545 4.644059 5.845445 4.734594 2.188148 9 N 9.345253 12.817079 15.677160 9.421746 11.091918 10 C 3.815818 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593759 2.916355 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155666 7.834749 2.983083 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255101 9.944522 4.298705 5.638441 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883944 3.515760 5.730087 4.167410 1.340777 22 C 1.712540 6.013659 10.143841 5.040279 5.810309 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623681 11.078773 5.079775 6.603552 25 C 7.016623 5.125286 6.190750 3.986493 2.087547 26 C 4.702805 8.726242 12.394239 6.453830 7.752873 27 C 4.966827 8.027358 10.984626 4.782682 6.664367 28 C 6.077176 9.994710 13.481691 7.369965 8.774004 29 C 6.285540 9.388272 12.191874 5.953974 7.824902 30 C 6.759531 10.294755 13.392334 7.157874 8.808444 31 C 8.184085 11.681107 14.638913 8.382086 10.048474 32 H 2.797449 2.361093 6.092763 3.311147 4.052533 33 H 3.241739 3.883386 7.410436 2.565852 2.075255 34 H 3.293180 2.292694 6.379930 3.357240 2.058589 35 H 4.400680 4.958849 6.931890 2.533332 5.181087 36 H 4.822415 3.918328 5.456514 3.125507 5.120333 37 H 3.893445 4.632060 7.088368 3.854928 5.911120 38 H 5.145236 4.566424 6.340696 0.976644 2.465660 39 H 6.426917 4.495215 4.501535 2.331752 3.833089 40 H 6.972799 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780653 3.092723 5.749149 4.832918 2.128638 43 H 2.449417 6.824763 11.106478 6.073587 6.613248 44 H 7.958344 6.126000 6.627463 4.578679 3.128731 45 H 4.435367 8.713596 12.651218 6.959362 8.009044 46 H 4.893289 7.393043 10.047435 3.846395 5.986213 47 H 6.780830 10.862115 14.484284 8.413343 9.692288 48 H 7.109436 9.856193 12.292654 6.110774 8.122952 6 7 8 9 10 6 N 0.000000 7 N 5.116972 0.000000 8 N 6.985039 2.255330 0.000000 9 N 7.602955 10.708591 12.824559 0.000000 10 C 3.191121 2.945122 4.383066 10.307870 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571661 2.419601 3.596771 10.384727 1.549791 13 C 4.631377 3.311417 4.125775 11.733296 1.531780 14 C 3.005310 5.365015 6.865205 10.069478 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501059 4.152137 4.297594 12.858757 2.570172 17 C 5.440750 3.592337 4.418364 12.084936 2.544919 18 C 1.375819 5.982477 7.793485 6.859209 4.382316 19 C 6.832178 5.042021 4.744570 14.146502 3.860738 20 C 6.783100 4.579558 4.853632 13.434256 3.840023 21 C 6.065241 2.199277 1.324105 12.360302 3.507252 22 C 2.314948 6.420907 7.942949 7.768041 4.753041 23 C 7.360781 5.196080 4.986788 14.384177 4.326846 24 C 2.448970 6.709122 8.678056 5.391744 5.484662 25 C 6.430833 1.323535 1.353612 11.832537 4.039361 26 C 3.734746 7.909716 9.799012 4.832229 6.781627 27 C 2.827977 6.495345 8.631462 4.832498 5.530228 28 C 4.870161 8.771611 10.742744 3.509812 7.876579 29 C 4.212085 7.515404 9.685224 3.509885 6.823793 30 C 5.063464 8.597880 10.693273 2.592093 7.897524 31 C 6.457866 9.732481 11.845242 1.163531 9.213746 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999027 2.717505 4.209075 9.417894 2.165549 34 H 4.022433 3.298834 3.917536 11.047833 2.202771 35 H 2.764329 5.292281 7.051374 9.268688 2.819046 36 H 4.039500 5.460164 6.747512 11.021517 2.763134 37 H 3.252202 6.374544 7.830125 10.137897 3.497058 38 H 3.752265 1.945368 4.033806 9.614905 1.929741 39 H 5.198974 3.496369 4.752030 11.357763 2.709138 40 H 7.576608 5.867037 5.273905 15.005170 4.724270 41 H 7.518786 5.168990 5.457151 13.820710 4.711580 42 H 6.402813 3.227060 2.154165 12.972644 3.908190 43 H 3.358825 7.255784 8.682412 7.738195 5.766145 44 H 7.142330 2.102566 2.149661 12.019692 4.873398 45 H 4.093839 8.330778 10.071676 5.636196 7.082033 46 H 2.452247 5.727575 7.916759 5.653464 4.738200 47 H 5.836949 9.732981 11.645761 3.491018 8.861994 48 H 4.845887 7.643972 9.863107 3.491092 7.148432 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403775 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503592 6.154382 4.781116 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522001 24 C 4.924504 5.527313 6.982490 5.318028 3.578016 25 C 5.570223 3.465677 4.006425 6.469717 6.135867 26 C 6.153942 6.679947 8.288189 6.583037 4.722112 27 C 5.200572 5.762589 6.971109 5.365772 4.115720 28 C 7.344182 7.806674 9.382510 7.655686 5.970252 29 C 6.562179 7.034715 8.236531 6.632465 5.501239 30 C 7.522263 7.964042 9.362690 7.679840 6.298477 31 C 8.895428 9.286744 10.656455 8.982924 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745378 1.088794 2.861093 4.219336 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479468 41 H 5.623755 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711431 6.238337 5.568109 43 H 4.949668 5.363952 7.153195 5.830698 3.498211 44 H 6.419492 4.448425 4.798487 7.183213 6.978389 45 H 6.339640 6.866920 8.569959 6.883325 4.849158 46 H 4.546826 5.147750 6.111160 4.615961 3.708904 47 H 8.285534 8.718636 10.374660 8.627657 6.868260 48 H 7.027462 7.462279 8.476173 6.967890 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090588 6.840096 4.147091 4.710090 22 C 6.648419 7.243112 1.373371 8.011244 8.523771 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602657 4.080862 7.279430 5.197966 4.728862 26 C 9.106531 9.076494 2.508204 10.473303 10.449352 27 C 8.053267 7.460670 2.478545 9.350373 8.835404 28 C 10.292852 10.057036 3.777478 11.649386 11.439943 29 C 9.369543 8.619356 3.758526 10.646389 9.979760 30 C 10.413987 9.856068 4.267156 11.731385 11.230697 31 C 11.753568 11.064910 5.695691 13.054035 12.426613 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612500 5.446813 5.718653 34 H 2.909210 4.161338 4.713271 4.189207 5.156161 35 H 4.551095 3.809523 4.075132 5.572796 4.968536 36 H 3.362500 2.986332 5.339820 4.149282 3.837069 37 H 4.553005 4.616685 4.323596 5.522058 5.572667 38 H 3.982395 2.866324 4.858346 5.029646 4.178774 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347714 4.591189 7.109600 3.980428 5.090107 43 H 7.567210 8.278965 2.219677 8.921793 9.548362 44 H 5.483427 4.605834 7.994872 5.958156 5.140190 45 H 9.245732 9.484183 2.740927 10.617962 10.833674 46 H 7.274385 6.487863 2.665989 8.525299 7.850745 47 H 11.234237 11.094223 4.655314 12.600596 12.476503 48 H 9.696815 8.688759 4.628169 10.915090 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711887 8.834997 0.000000 24 C 7.859897 2.536359 9.745295 0.000000 25 C 2.089800 7.649705 5.229695 8.000076 0.000000 26 C 8.956163 3.029972 11.059051 1.403609 9.169471 27 C 7.982691 3.768178 9.669792 1.403615 7.768152 28 C 10.003119 4.411597 12.148170 2.425137 10.004589 29 C 9.138503 4.951269 10.892313 2.425992 8.732561 30 C 10.088161 5.212569 12.075768 2.799652 9.808547 31 C 11.323468 6.617428 13.335113 4.228213 10.894358 32 H 4.797788 4.233791 4.856989 5.688929 5.924569 33 H 3.247338 3.775206 6.101400 4.630872 3.889929 34 H 2.645799 4.497220 5.139896 5.981283 4.132591 35 H 6.304745 4.871473 5.719495 4.864054 6.452097 36 H 5.961840 5.803190 4.323036 6.375250 6.415446 37 H 6.876154 4.697791 5.948929 5.370470 7.496865 38 H 3.671176 5.579696 5.076068 5.536365 3.129332 39 H 4.554644 7.206486 3.375042 7.309911 4.103667 40 H 4.637371 8.530624 2.164082 9.965337 5.932467 41 H 5.520201 9.390013 2.146713 9.746082 5.204375 42 H 1.080769 6.922283 4.803369 8.247417 3.149698 43 H 7.584223 1.081200 9.807877 2.945857 8.443372 44 H 3.135141 8.478649 5.778259 8.578730 1.081214 45 H 9.135275 2.738692 11.322553 2.164547 9.573078 46 H 7.324558 4.028946 8.748521 2.148134 7.000793 47 H 10.886049 5.076700 13.148450 3.409854 10.946982 48 H 9.440730 5.892826 11.027253 3.411061 8.805915 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810346 6.134353 8.076458 7.512715 8.386275 33 H 5.731538 4.910494 6.825359 6.149718 7.007711 34 H 7.024386 6.427541 8.244154 7.740387 8.562630 35 H 6.187668 4.660770 7.125537 5.841398 6.979681 36 H 7.661086 6.340305 8.715448 7.574328 8.680298 37 H 6.510409 5.573910 7.606950 6.818176 7.743866 38 H 6.874751 5.163501 7.721819 6.239475 7.448173 39 H 8.704010 6.881460 9.575354 7.946201 9.241389 40 H 11.149884 10.190484 12.375364 11.514543 12.545502 41 H 11.133038 9.363879 12.047860 10.426333 11.729278 42 H 9.279022 8.530615 10.407919 9.744379 10.622046 43 H 2.927630 4.311122 4.259505 5.312223 5.292654 44 H 9.750799 8.196447 10.477628 9.042358 10.155613 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322556 3.301126 0.000000 34 H 9.925561 2.578089 1.778482 0.000000 35 H 8.218947 3.061666 4.289298 4.727586 0.000000 36 H 9.955210 2.501238 4.743043 4.520136 1.775669 37 H 9.049743 2.483911 4.905944 4.855761 1.774303 38 H 8.613333 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621380 3.490811 40 H 13.895144 4.521076 6.126002 4.662601 6.452910 41 H 12.859396 5.808303 6.570002 6.159629 5.525933 42 H 11.905180 4.726800 3.641129 2.544268 6.711845 43 H 6.626686 5.172364 4.590710 5.262715 5.934190 44 H 11.147093 6.857673 4.779879 5.184206 7.047449 45 H 4.583095 6.842690 5.943372 7.047395 6.647475 46 H 4.597680 5.562937 4.412186 5.915227 3.817482 47 H 2.673675 8.957271 7.720350 9.090145 8.141641 48 H 2.673386 8.041530 6.636291 8.266506 6.066382 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961525 6.181010 6.006832 4.954202 0.000000 41 H 4.504958 6.274166 4.731747 2.501129 4.303173 42 H 6.195796 7.016030 4.496749 5.225014 4.233958 43 H 6.849210 5.674941 6.556676 8.261195 9.375901 44 H 7.091618 8.242642 3.648088 4.460365 6.723917 45 H 7.970083 6.712315 7.409550 9.223196 11.207070 46 H 5.513634 4.974551 4.242448 5.853889 9.416087 47 H 9.700355 8.515561 8.757395 10.637763 13.290271 48 H 7.821835 7.237784 6.324308 7.910281 11.839777 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432906 7.586894 0.000000 44 H 5.409547 4.166842 9.274839 0.000000 45 H 11.589673 9.337633 2.281349 10.236769 0.000000 46 H 8.334574 7.935118 4.777518 7.400573 4.298856 47 H 13.105028 11.246261 4.716268 11.429180 2.459481 48 H 10.351814 10.135708 6.332057 8.995376 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936161916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393565247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2911 1150. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001254 -0.000001735 -0.000001371 2 9 0.000000837 -0.000001197 0.000001020 3 9 -0.000000665 0.000000887 0.000002674 4 8 -0.000000554 0.000000756 0.000000591 5 7 0.000000331 -0.000000523 0.000002330 6 7 0.000000123 -0.000000170 -0.000001395 7 7 -0.000000153 0.000000182 0.000002647 8 7 0.000000287 -0.000000507 0.000004070 9 7 -0.000000852 0.000001202 -0.000003358 10 6 -0.000000035 0.000000031 0.000000560 11 6 0.000000150 -0.000000208 -0.000000604 12 6 0.000000496 -0.000000734 0.000001199 13 6 -0.000000218 0.000000259 0.000001141 14 6 -0.000000377 0.000000557 -0.000001270 15 6 0.000000480 -0.000000603 -0.000001150 16 6 0.000000239 -0.000000359 0.000001313 17 6 -0.000000804 0.000001111 0.000001498 18 6 0.000000504 -0.000000698 -0.000001852 19 6 0.000000115 -0.000000173 0.000001862 20 6 -0.000000967 0.000001341 0.000001997 21 6 0.000000576 -0.000000899 0.000003166 22 6 0.000001144 -0.000001567 -0.000001900 23 6 -0.000000546 0.000000683 0.000002168 24 6 0.000000249 -0.000000296 -0.000002173 25 6 -0.000000225 0.000000222 0.000003706 26 6 0.000000572 -0.000000759 -0.000002786 27 6 -0.000000380 0.000000563 -0.000001904 28 6 0.000000305 -0.000000399 -0.000003008 29 6 -0.000000723 0.000000955 -0.000002245 30 6 -0.000000359 0.000000474 -0.000002781 31 6 -0.000000428 0.000000940 -0.000003189 32 1 0.000000531 -0.000000732 -0.000000577 33 1 0.000000559 -0.000000802 0.000000880 34 1 0.000000939 -0.000001339 0.000001097 35 1 -0.000000739 0.000001065 -0.000001307 36 1 -0.000000577 0.000000839 -0.000000886 37 1 -0.000000220 0.000000358 -0.000002074 38 1 -0.000000599 0.000000820 0.000001281 39 1 -0.000001166 0.000001609 0.000001334 40 1 0.000000446 -0.000000678 0.000001983 41 1 -0.000001459 0.000002002 0.000002260 42 1 0.000001039 -0.000001501 0.000003063 43 1 0.000001526 -0.000002108 -0.000002198 44 1 -0.000000572 0.000000721 0.000004211 45 1 0.000001069 -0.000001412 -0.000003035 46 1 -0.000000630 0.000000920 -0.000001436 47 1 0.000000596 -0.000000728 -0.000003562 48 1 -0.000001119 0.000001629 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004211 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000020 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 18 19 84 Trust test= 0.00D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00134 0.00235 0.00345 0.00371 0.00643 Eigenvalues --- 0.00694 0.01008 0.01229 0.01474 0.01543 Eigenvalues --- 0.01820 0.01907 0.01928 0.02048 0.02062 Eigenvalues --- 0.02123 0.02130 0.02164 0.02170 0.02179 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02231 Eigenvalues --- 0.02245 0.02256 0.02269 0.02272 0.02435 Eigenvalues --- 0.02476 0.02511 0.02783 0.03371 0.04055 Eigenvalues --- 0.04895 0.05104 0.05412 0.05628 0.05658 Eigenvalues --- 0.05681 0.05946 0.06226 0.06703 0.06923 Eigenvalues --- 0.07825 0.08520 0.08695 0.09206 0.12470 Eigenvalues --- 0.14017 0.14821 0.15565 0.15969 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16009 0.16024 Eigenvalues --- 0.16067 0.16117 0.16246 0.16350 0.17219 Eigenvalues --- 0.17749 0.20276 0.20753 0.21647 0.22003 Eigenvalues --- 0.22499 0.22758 0.23106 0.23924 0.24219 Eigenvalues --- 0.24410 0.24758 0.24970 0.25006 0.25192 Eigenvalues --- 0.25371 0.25868 0.26016 0.26464 0.27413 Eigenvalues --- 0.28075 0.28697 0.30853 0.32048 0.32212 Eigenvalues --- 0.32943 0.33686 0.34232 0.34453 0.34458 Eigenvalues --- 0.34583 0.34655 0.34900 0.35214 0.35341 Eigenvalues --- 0.35375 0.35404 0.35467 0.35550 0.35569 Eigenvalues --- 0.35701 0.35922 0.35982 0.36173 0.36287 Eigenvalues --- 0.37253 0.41218 0.42089 0.42128 0.42369 Eigenvalues --- 0.43305 0.44708 0.44973 0.45586 0.46042 Eigenvalues --- 0.46571 0.46782 0.47293 0.47488 0.47803 Eigenvalues --- 0.49078 0.49309 0.49804 0.49846 0.52364 Eigenvalues --- 0.52986 0.53808 0.55183 0.56595 0.61285 Eigenvalues --- 0.63262 0.67007 1.26547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-9.16484374D-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= 1.34275624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 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0.00000 0.00000 0.00000 1.20580 D48 -3.05703 -0.00000 0.00000 -0.00000 -0.00000 -3.05703 D49 0.07323 -0.00000 0.00000 -0.00000 -0.00000 0.07323 D50 1.15573 -0.00000 0.00000 0.00000 0.00000 1.15573 D51 -1.99719 -0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.95578 0.00000 0.00000 -0.00000 -0.00000 -0.95578 D53 2.17448 0.00000 0.00000 -0.00000 -0.00000 2.17448 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11578 D55 -0.98277 -0.00000 0.00000 -0.00000 -0.00000 -0.98277 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07507 D57 -1.05355 0.00000 0.00000 -0.00000 -0.00000 -1.05355 D58 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D59 1.03879 0.00000 0.00000 -0.00000 -0.00000 1.03879 D60 -3.12176 -0.00000 0.00000 -0.00000 -0.00000 -3.12176 D61 1.06287 -0.00000 0.00000 -0.00000 -0.00000 1.06287 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87920 -0.00000 0.00000 -0.00002 -0.00002 1.87919 D64 -1.25125 -0.00000 0.00000 -0.00002 -0.00002 -1.25126 D65 -2.23764 -0.00000 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0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.935869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633108 2.627137 2 9 0 -3.562618 -1.017894 1.751496 3 9 0 -6.953650 -0.906179 -1.480715 4 8 0 -0.769903 0.275571 -1.203620 5 7 0 -2.138755 1.986177 0.764010 6 7 0 1.556318 -1.068444 0.257633 7 7 0 -1.855266 2.696691 -0.349343 8 7 0 -3.726404 3.486117 0.631556 9 7 0 8.613579 0.928067 -1.745844 10 6 0 -1.497814 -0.216158 -0.101786 11 6 0 -0.873090 -1.582558 0.305067 12 6 0 -1.381780 0.793726 1.068052 13 6 0 -2.971742 -0.418637 -0.466324 14 6 0 -0.802274 -2.536235 -0.888878 15 6 0 0.489299 -1.405998 0.914279 16 6 0 -3.934333 -0.803309 0.467783 17 6 0 -3.417786 -0.208287 -1.772193 18 6 0 2.655892 -0.964231 1.077971 19 6 0 -5.274495 -0.973800 0.158905 20 6 0 -4.752352 -0.368199 -2.134184 21 6 0 -3.260889 2.458864 1.325315 22 6 0 2.411825 -1.233717 2.402342 23 6 0 -5.660369 -0.748564 -1.155956 24 6 0 3.943025 -0.572129 0.491622 25 6 0 -2.836162 3.584628 -0.383347 26 6 0 5.139552 -0.645093 1.221772 27 6 0 3.982857 -0.109192 -0.832855 28 6 0 6.342448 -0.258800 0.652508 29 6 0 5.180373 0.278261 -1.413961 30 6 0 6.367819 0.206420 -0.671259 31 6 0 7.605541 0.603978 -1.263524 32 1 0 -1.531101 -2.008903 1.069142 33 1 0 -0.331261 1.063732 1.198458 34 1 0 -1.765298 0.383505 2.000845 35 1 0 -0.133748 -2.135225 -1.652117 36 1 0 -1.794003 -2.674805 -1.327448 37 1 0 -0.424504 -3.511278 -0.570410 38 1 0 -0.985366 1.225237 -1.278084 39 1 0 -2.686360 0.082978 -2.517838 40 1 0 -5.988726 -1.269236 0.918732 41 1 0 -5.088813 -0.202956 -3.151956 42 1 0 -3.686968 2.035978 2.224029 43 1 0 3.095115 -1.209364 3.239907 44 1 0 -2.900672 4.328063 -1.165758 45 1 0 5.137205 -1.017597 2.241124 46 1 0 3.057388 -0.055854 -1.396124 47 1 0 7.264098 -0.319575 1.222236 48 1 0 5.204016 0.638149 -2.437622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545735 4.266734 6.301749 0.000000 5 N 4.998338 3.467990 6.048779 2.944741 0.000000 6 N 2.562173 5.332699 8.687217 3.058258 4.820860 7 N 5.869868 4.596381 6.344620 2.787404 1.350834 8 N 7.094527 4.644051 5.845432 4.734593 2.188148 9 N 9.345256 12.817095 15.677161 9.421756 11.091963 10 C 3.815808 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105569 6.373359 2.395710 3.814237 12 C 3.593743 2.916354 6.358587 2.409019 1.444781 13 C 4.998340 2.372123 4.137907 2.423556 2.826786 14 C 3.952742 4.110527 6.391149 2.829551 4.997042 15 C 1.749197 4.155670 7.834750 2.983079 4.293728 16 C 5.234937 1.353564 3.594927 3.737805 3.330628 17 C 6.233196 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255109 9.944523 4.298702 5.638450 19 C 6.554624 2.338549 2.347869 4.869163 4.354363 20 C 7.394287 4.115347 2.358422 4.140084 4.557796 21 C 5.883927 3.515753 5.730079 4.167409 1.340777 22 C 1.712540 6.013663 10.143842 5.040268 5.810303 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623691 11.078774 5.079776 6.603573 25 C 7.016605 5.125281 6.190741 3.986493 2.087547 26 C 4.702805 8.726245 12.394237 6.453821 7.752862 27 C 4.966830 8.027378 10.984630 4.782702 6.664434 28 C 6.077177 9.994715 13.481690 7.369959 8.774004 29 C 6.285542 9.388293 12.191877 5.953994 7.824971 30 C 6.759533 10.294769 13.392335 7.157881 8.808481 31 C 8.184088 11.681122 14.638914 8.382094 10.048516 32 H 2.797451 2.361094 6.092767 3.311146 4.052531 33 H 3.241719 3.883386 7.410436 2.565850 2.075255 34 H 3.293165 2.292696 6.379933 3.357240 2.058589 35 H 4.400687 4.958846 6.931882 2.533333 5.181088 36 H 4.822421 3.918322 5.456508 3.125513 5.120332 37 H 3.893460 4.632059 7.088366 3.854929 5.911120 38 H 5.145221 4.566424 6.340695 0.976644 2.465662 39 H 6.426911 4.495215 4.501535 2.331753 3.833089 40 H 6.972802 2.577337 2.611558 5.841825 5.044198 41 H 8.346995 5.199734 2.600997 4.762141 5.369352 42 H 5.780638 3.092715 5.749141 4.832916 2.128638 43 H 2.449416 6.824766 11.106478 6.073575 6.613239 44 H 7.958325 6.125994 6.627452 4.578679 3.128731 45 H 4.435366 8.713591 12.651217 6.959344 8.009003 46 H 4.893293 7.393072 10.047442 3.846434 5.986315 47 H 6.780830 10.862115 14.484281 8.413331 9.692270 48 H 7.109439 9.856219 12.292659 6.110805 8.123048 6 7 8 9 10 6 N 0.000000 7 N 5.116987 0.000000 8 N 6.985055 2.255330 0.000000 9 N 7.602954 10.708639 12.824618 0.000000 10 C 3.191127 2.945122 4.383063 10.307883 0.000000 11 C 2.483664 4.439019 5.825758 10.025287 1.556553 12 C 3.571676 2.419601 3.596770 10.384760 1.549791 13 C 4.631381 3.311415 4.125768 11.733305 1.531780 14 C 3.005304 5.365016 6.865200 10.069461 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501064 4.152134 4.297585 12.858768 2.570171 17 C 5.440751 3.592334 4.418356 12.084938 2.544919 18 C 1.375819 5.982484 7.793496 6.859210 4.382319 19 C 6.832181 5.042018 4.744559 14.146510 3.860738 20 C 6.783100 4.579554 4.853621 13.434256 3.840023 21 C 6.065256 2.199277 1.324105 12.360354 3.507249 22 C 2.314947 6.420898 7.942944 7.768044 4.753037 23 C 7.360783 5.196076 4.986776 14.384180 4.326845 24 C 2.448970 6.709141 8.678080 5.391745 5.484668 25 C 6.430848 1.323535 1.353612 11.832593 4.039359 26 C 3.734750 7.909702 9.799001 4.832230 6.781623 27 C 2.827972 6.495417 8.631538 4.832498 5.530250 28 C 4.870164 8.771610 10.742747 3.509812 7.876578 29 C 4.212081 7.515479 9.685306 3.509885 6.823814 30 C 5.063464 8.597918 10.693319 2.592093 7.897535 31 C 6.457866 9.732525 11.845296 1.163531 9.213758 32 H 3.327937 4.925423 5.933471 10.929980 2.141522 33 H 2.999047 2.717505 4.209076 9.417934 2.165549 34 H 4.022446 3.298834 3.917536 11.047865 2.202771 35 H 2.764324 5.292282 7.051370 9.268672 2.819045 36 H 4.039495 5.460165 6.747505 11.021502 2.763135 37 H 3.252191 6.374545 7.830121 10.137868 3.497058 38 H 3.752273 1.945370 4.033807 9.614928 1.929741 39 H 5.198974 3.496367 4.752024 11.357763 2.709139 40 H 7.576612 5.867034 5.273894 15.005180 4.724269 41 H 7.518785 5.168986 5.457141 13.820706 4.711580 42 H 6.402827 3.227060 2.154165 12.972695 3.908187 43 H 3.358825 7.255773 8.682404 7.738202 5.766139 44 H 7.142345 2.102566 2.149661 12.019752 4.873397 45 H 4.093847 8.330733 10.071629 5.636195 7.082021 46 H 2.452236 5.727688 7.916872 5.653465 4.738235 47 H 5.836953 9.732960 11.645742 3.491018 8.861988 48 H 4.845881 7.644080 9.863223 3.491092 7.148461 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827970 4.486771 17 C 3.560774 3.635429 1.395885 3.611162 4.890497 18 C 3.665164 4.403783 5.861125 4.277686 2.217223 19 C 4.445707 4.370804 2.449854 4.851784 5.829126 20 C 4.740600 4.792196 2.440261 4.674857 6.151834 21 C 4.803705 2.523871 3.401998 5.991532 5.400928 22 C 3.912917 4.503586 6.154380 4.781120 2.437235 23 C 5.074265 5.062726 2.795202 5.183453 6.522002 24 C 4.924504 5.527330 6.982494 5.318021 3.578016 25 C 5.570222 3.465677 4.006419 6.469715 6.135867 26 C 6.153946 6.679940 8.288187 6.583050 4.722115 27 C 5.200567 5.762641 6.971123 5.365739 4.115717 28 C 7.344184 7.806675 9.382509 7.655692 5.970254 29 C 6.562174 7.034767 8.236545 6.632433 5.501237 30 C 7.522262 7.964070 9.362697 7.679827 6.298477 31 C 8.895427 9.286775 10.656463 8.982909 7.708679 32 H 1.094787 2.806604 2.638570 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187910 2.617947 34 H 2.745378 1.088793 2.861094 4.219336 3.076712 35 H 2.163940 4.187559 3.522355 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703140 3.785984 3.728872 39 H 3.745764 3.881456 2.131143 3.614356 4.907269 40 H 5.161829 5.049957 3.426965 5.636668 6.479470 41 H 5.623756 5.704730 3.426533 5.379603 7.006919 42 H 4.969319 2.862406 3.711426 6.238331 5.568110 43 H 4.949667 5.363945 7.153191 5.830702 3.498211 44 H 6.419491 4.448424 4.798481 7.183211 6.978389 45 H 6.339649 6.866889 8.569951 6.883356 4.849165 46 H 4.546816 5.147830 6.111182 4.615904 3.708898 47 H 8.285539 8.718624 10.374655 8.627672 6.868263 48 H 7.027454 7.462349 8.476192 6.967843 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620369 6.751626 0.000000 19 C 1.385823 2.786129 7.983471 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439573 4.090583 6.840107 4.147083 4.710083 22 C 6.648420 7.243108 1.373371 8.011246 8.523768 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880786 7.709655 1.467740 9.232264 9.085484 25 C 4.602651 4.080855 7.279438 5.197958 4.728853 26 C 9.106531 9.076489 2.508205 10.473304 10.449348 27 C 8.053283 7.460677 2.478545 9.350385 8.835407 28 C 10.292854 10.057032 3.777479 11.649387 11.439939 29 C 9.369559 8.619362 3.758526 10.646400 9.979763 30 C 10.413996 9.856069 4.267157 11.731392 11.230696 31 C 11.753578 11.064912 5.695692 13.054042 12.426613 32 H 2.755107 3.856810 4.315359 3.989106 4.830079 33 H 4.123331 4.468718 3.612511 5.446813 5.718652 34 H 2.909213 4.161340 4.713281 4.189209 5.156163 35 H 4.551090 3.809516 4.075132 5.572789 4.968528 36 H 3.362494 2.986332 5.339819 4.149275 3.837067 37 H 4.553003 4.616684 4.323592 5.522056 5.572665 38 H 3.982394 2.866322 4.858346 5.029645 4.178772 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651463 1.083857 3.414789 41 H 3.846526 2.167050 8.857329 3.404480 1.084606 42 H 3.347707 4.591184 7.109612 3.980419 5.090101 43 H 7.567211 8.278960 2.219678 8.921794 9.548358 44 H 5.483420 4.605827 7.994880 5.958147 5.140180 45 H 9.245727 9.484175 2.740929 10.617959 10.833669 46 H 7.274407 6.487876 2.665989 8.525315 7.850753 47 H 11.234236 11.094216 4.655314 12.600594 12.476497 48 H 9.696835 8.688770 4.628169 10.915105 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711879 8.834997 0.000000 24 C 7.859920 2.536360 9.745297 0.000000 25 C 2.089800 7.649697 5.229686 8.000098 0.000000 26 C 8.956153 3.029970 11.059049 1.403609 9.169457 27 C 7.982761 3.768182 9.669798 1.403615 7.768229 28 C 10.003122 4.411596 12.148169 2.425137 10.004589 29 C 9.138577 4.951273 10.892320 2.425993 8.732643 30 C 10.088203 5.212572 12.075770 2.799653 9.808590 31 C 11.323516 6.617431 13.335116 4.228214 10.894409 32 H 4.797784 4.233792 4.856992 5.688928 5.924567 33 H 3.247339 3.775199 6.101399 4.630894 3.889929 34 H 2.645798 4.497217 5.139898 5.981300 4.132591 35 H 6.304741 4.871477 5.719487 4.864048 6.452094 36 H 5.961834 5.803193 4.323031 6.375245 6.415443 37 H 6.876151 4.697797 5.948927 5.370458 7.496863 38 H 3.671176 5.579686 5.076067 5.536372 3.129333 39 H 4.554640 7.206479 3.375042 7.309909 4.103662 40 H 4.637363 8.530628 2.164082 9.965343 5.932459 41 H 5.520195 9.390008 2.146713 9.746079 5.204366 42 H 1.080769 6.922281 4.803361 8.247439 3.149698 43 H 7.584217 1.081200 9.807876 2.945860 8.443362 44 H 3.135141 8.478641 5.778249 8.578752 1.081214 45 H 9.135233 2.738686 11.322550 2.164548 9.573030 46 H 7.324661 4.028952 8.748531 2.148133 7.000910 47 H 10.886032 5.076698 13.148447 3.409854 10.946960 48 H 9.440833 5.892831 11.027261 3.411061 8.806034 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810351 6.134348 8.076460 7.512710 8.386273 33 H 5.731528 4.910560 6.825360 6.149782 7.007746 34 H 7.024381 6.427589 8.244157 7.740435 8.562657 35 H 6.187683 4.660734 7.125544 5.841363 6.979668 36 H 7.661098 6.340276 8.715454 7.574299 8.680286 37 H 6.510425 5.573858 7.606956 6.818125 7.743842 38 H 6.874738 5.163542 7.721813 6.239516 7.448191 39 H 8.704003 6.881465 9.575348 7.946205 9.241388 40 H 11.149886 10.190497 12.375367 11.514555 12.545510 41 H 11.133033 9.363879 12.047854 10.426332 11.729274 42 H 9.279015 8.530681 10.407923 9.744449 10.622086 43 H 2.927626 4.311131 4.259504 5.312233 5.292660 44 H 9.750784 8.196526 10.477627 9.042445 10.155659 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322594 3.301125 0.000000 34 H 9.925591 2.578087 1.778482 0.000000 35 H 8.218932 3.061666 4.289302 4.727587 0.000000 36 H 9.955196 2.501237 4.743045 4.520134 1.775669 37 H 9.049716 2.483912 4.905946 4.855761 1.774302 38 H 8.613353 4.033232 2.566554 3.473930 3.486811 39 H 10.381136 4.310106 4.507686 4.621382 3.490806 40 H 13.895153 4.521079 6.126002 4.662603 6.452903 41 H 12.859392 5.808307 6.570001 6.159630 5.525925 42 H 11.905227 4.726795 3.641130 2.544267 6.711841 43 H 6.626692 5.172364 4.590700 5.262710 5.934195 44 H 11.147147 6.857670 4.779880 5.184206 7.047447 45 H 4.583094 6.842700 5.943333 7.047367 6.647509 46 H 4.597680 5.562928 4.412286 5.915297 3.817416 47 H 2.673675 8.957275 7.720335 9.090135 8.141659 48 H 2.673387 8.041522 6.636376 8.266570 6.066329 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821819 0.000000 39 H 3.133480 4.671953 2.394813 0.000000 40 H 4.961517 6.181008 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731745 2.501128 4.303173 42 H 6.195787 7.016025 4.496749 5.225010 4.233950 43 H 6.849212 5.674948 6.556664 8.261188 9.375905 44 H 7.091616 8.242640 3.648088 4.460359 6.723908 45 H 7.970112 6.712360 7.409522 9.223187 11.207069 46 H 5.513584 4.974467 4.242521 5.853901 9.416105 47 H 9.700370 8.515582 8.757379 10.637754 13.290271 48 H 7.821791 7.237711 6.324369 7.910290 11.839793 41 42 43 44 45 41 H 0.000000 42 H 5.989926 0.000000 43 H 10.432902 7.586890 0.000000 44 H 5.409536 4.166842 9.274828 0.000000 45 H 11.589668 9.337594 2.281332 10.236719 0.000000 46 H 8.334577 7.935213 4.777529 7.400694 4.298856 47 H 13.105020 11.246247 4.716263 11.429156 2.459480 48 H 10.351815 10.135804 6.332069 8.995503 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933823286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391226422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001202 -0.000001731 -0.000001474 2 9 0.000000806 -0.000001207 0.000000987 3 9 -0.000000706 0.000000875 0.000002675 4 8 -0.000000563 0.000000757 0.000000449 5 7 0.000000281 -0.000000639 0.000002387 6 7 0.000000193 -0.000000140 -0.000001415 7 7 -0.000000148 0.000000175 0.000002633 8 7 0.000000338 -0.000000422 0.000003988 9 7 -0.000000818 0.000001226 -0.000003376 10 6 0.000000028 -0.000000020 0.000000672 11 6 0.000000152 -0.000000192 -0.000000577 12 6 0.000000531 -0.000000649 0.000001183 13 6 -0.000000198 0.000000276 0.000001034 14 6 -0.000000378 0.000000505 -0.000001274 15 6 0.000000476 -0.000000608 -0.000001008 16 6 0.000000203 -0.000000386 0.000001432 17 6 -0.000000835 0.000001103 0.000001486 18 6 0.000000360 -0.000000707 -0.000001906 19 6 0.000000116 -0.000000170 0.000001872 20 6 -0.000001006 0.000001320 0.000002026 21 6 0.000000716 -0.000000947 0.000003151 22 6 0.000001181 -0.000001580 -0.000001807 23 6 -0.000000453 0.000000723 0.000002109 24 6 0.000000341 -0.000000288 -0.000002179 25 6 -0.000000377 0.000000294 0.000003763 26 6 0.000000665 -0.000000759 -0.000002787 27 6 -0.000000412 0.000000603 -0.000001962 28 6 0.000000289 -0.000000409 -0.000003087 29 6 -0.000000593 0.000000981 -0.000002152 30 6 -0.000000309 0.000000496 -0.000002829 31 6 -0.000000638 0.000000872 -0.000003094 32 1 0.000000524 -0.000000725 -0.000000578 33 1 0.000000549 -0.000000790 0.000000898 34 1 0.000000921 -0.000001371 0.000001083 35 1 -0.000000731 0.000001082 -0.000001310 36 1 -0.000000583 0.000000843 -0.000000889 37 1 -0.000000227 0.000000368 -0.000002068 38 1 -0.000000591 0.000000816 0.000001319 39 1 -0.000001144 0.000001602 0.000001358 40 1 0.000000449 -0.000000678 0.000001989 41 1 -0.000001463 0.000001996 0.000002268 42 1 0.000001003 -0.000001486 0.000003058 43 1 0.000001561 -0.000002101 -0.000002228 44 1 -0.000000555 0.000000711 0.000004200 45 1 0.000001040 -0.000001455 -0.000003039 46 1 -0.000000642 0.000000941 -0.000001418 47 1 0.000000583 -0.000000747 -0.000003581 48 1 -0.000001138 0.000001644 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004200 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000030 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 85 DE= -2.86D-11 DEPred=-9.94D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00145 0.00252 0.00333 0.00373 0.00641 Eigenvalues --- 0.00695 0.01009 0.01219 0.01475 0.01542 Eigenvalues --- 0.01820 0.01907 0.01926 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02164 0.02170 0.02178 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02230 Eigenvalues --- 0.02245 0.02256 0.02269 0.02271 0.02434 Eigenvalues --- 0.02481 0.02511 0.02782 0.03377 0.04055 Eigenvalues --- 0.04895 0.05104 0.05401 0.05628 0.05658 Eigenvalues --- 0.05682 0.05946 0.06227 0.06700 0.06934 Eigenvalues --- 0.07841 0.08500 0.08694 0.09199 0.12447 Eigenvalues --- 0.13924 0.14774 0.15530 0.15968 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16009 0.16022 Eigenvalues --- 0.16062 0.16118 0.16233 0.16348 0.17218 Eigenvalues --- 0.17740 0.20302 0.20746 0.21665 0.21981 Eigenvalues --- 0.22483 0.22754 0.23127 0.23924 0.24221 Eigenvalues --- 0.24400 0.24759 0.24965 0.25005 0.25192 Eigenvalues --- 0.25360 0.25853 0.26018 0.26463 0.27422 Eigenvalues --- 0.28078 0.28700 0.30853 0.32062 0.32144 Eigenvalues --- 0.32916 0.33679 0.34233 0.34452 0.34453 Eigenvalues --- 0.34579 0.34650 0.34903 0.35217 0.35340 Eigenvalues --- 0.35373 0.35397 0.35465 0.35549 0.35562 Eigenvalues --- 0.35698 0.35917 0.35977 0.36176 0.36271 Eigenvalues --- 0.37224 0.41158 0.41995 0.42223 0.42368 Eigenvalues --- 0.43308 0.44664 0.44986 0.45544 0.46013 Eigenvalues --- 0.46573 0.46682 0.47254 0.47470 0.47785 Eigenvalues --- 0.48895 0.49286 0.49738 0.49836 0.52364 Eigenvalues --- 0.53056 0.53800 0.55167 0.56575 0.61237 Eigenvalues --- 0.63263 0.66992 1.26573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.06314859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45076538D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 -0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00001 -0.00001 3.12620 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34132 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01168 0.00000 0.00000 0.00000 0.00000 -1.01167 D11 1.06825 0.00000 0.00000 0.00000 0.00000 1.06825 D12 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D13 1.94709 0.00000 0.00000 0.00001 0.00001 1.94710 D14 -2.25616 0.00000 0.00000 0.00001 0.00001 -2.25615 D15 -0.18831 0.00000 0.00000 0.00001 0.00001 -0.18830 D16 -0.02039 -0.00000 0.00000 0.00000 0.00000 -0.02039 D17 3.12985 0.00000 0.00000 -0.00000 -0.00000 3.12985 D18 -2.99381 -0.00000 0.00000 -0.00001 -0.00001 -2.99381 D19 0.15643 -0.00000 0.00000 -0.00001 -0.00001 0.15643 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12686 0.00000 0.00000 0.00000 0.00000 3.12686 D22 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12777 0.00000 0.00000 0.00000 0.00000 -3.12777 D24 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 0.01769 0.00000 0.00000 -0.00000 -0.00000 0.01769 D27 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13301 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 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0.00000 -0.00000 -0.00000 1.20580 D48 -3.05703 -0.00000 0.00000 -0.00000 -0.00000 -3.05703 D49 0.07323 -0.00000 0.00000 -0.00000 -0.00000 0.07323 D50 1.15573 0.00000 0.00000 -0.00000 -0.00000 1.15573 D51 -1.99719 0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.95578 -0.00000 0.00000 0.00000 0.00000 -0.95578 D53 2.17448 -0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.11578 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98277 0.00000 0.00000 0.00000 0.00000 -0.98277 D56 -3.07507 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05355 -0.00000 0.00000 0.00000 0.00000 -1.05355 D58 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D59 1.03879 -0.00000 0.00000 0.00000 0.00000 1.03879 D60 -3.12176 0.00000 0.00000 0.00000 0.00000 -3.12176 D61 1.06287 0.00000 0.00000 0.00000 0.00000 1.06287 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87919 0.00000 0.00000 0.00002 0.00002 1.87921 D64 -1.25126 0.00000 0.00000 0.00002 0.00002 -1.25125 D65 -2.23765 0.00000 0.00000 0.00002 0.00002 -2.23763 D66 0.91508 0.00000 0.00000 0.00002 0.00002 0.91510 D67 -0.15526 0.00000 0.00000 0.00002 0.00002 -0.15524 D68 2.99747 0.00000 0.00000 0.00002 0.00002 2.99749 D69 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D70 3.12623 -0.00000 0.00000 -0.00000 -0.00000 3.12623 D71 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D73 -3.12844 -0.00000 0.00000 -0.00000 -0.00000 -3.12844 D74 0.01973 0.00000 0.00000 -0.00000 -0.00000 0.01973 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00596 -0.00000 0.00000 0.00000 0.00000 -0.00596 D85 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D86 -3.12642 -0.00000 0.00000 0.00001 0.00001 -3.12641 D87 3.13050 -0.00000 0.00000 -0.00000 -0.00000 3.13050 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96772 0.00000 0.00000 0.00006 0.00006 -2.96767 D90 0.17591 0.00000 0.00000 0.00006 0.00006 0.17597 D91 0.18844 0.00000 0.00000 0.00006 0.00006 0.18850 D92 -2.95111 0.00000 0.00000 0.00006 0.00006 -2.95105 D93 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13171 D102 0.02246 0.00000 0.00000 0.00001 0.00001 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.567595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633132 2.627138 2 9 0 -3.562612 -1.017875 1.751508 3 9 0 -6.953660 -0.906177 -1.480687 4 8 0 -0.769905 0.275542 -1.203638 5 7 0 -2.138734 1.986180 0.763980 6 7 0 1.556311 -1.068448 0.257637 7 7 0 -1.855244 2.696678 -0.349383 8 7 0 -3.726366 3.486137 0.631521 9 7 0 8.613561 0.928128 -1.745820 10 6 0 -1.497813 -0.216170 -0.101794 11 6 0 -0.873095 -1.582569 0.305073 12 6 0 -1.381767 0.793727 1.068032 13 6 0 -2.971744 -0.418645 -0.466322 14 6 0 -0.802283 -2.536258 -0.888863 15 6 0 0.489295 -1.406009 0.914283 16 6 0 -3.934333 -0.803301 0.467795 17 6 0 -3.417794 -0.208307 -1.772191 18 6 0 2.655887 -0.964242 1.077973 19 6 0 -5.274497 -0.973788 0.158926 20 6 0 -4.752363 -0.368217 -2.134173 21 6 0 -3.260858 2.458887 1.325288 22 6 0 2.411824 -1.233738 2.402342 23 6 0 -5.660376 -0.748564 -1.155937 24 6 0 3.943018 -0.572128 0.491626 25 6 0 -2.836130 3.584627 -0.383390 26 6 0 5.139555 -0.645160 1.221753 27 6 0 3.982837 -0.109112 -0.832823 28 6 0 6.342449 -0.258851 0.652494 29 6 0 5.180351 0.278357 -1.413924 30 6 0 6.367806 0.206450 -0.671244 31 6 0 7.605526 0.604025 -1.263505 32 1 0 -1.531108 -2.008903 1.069152 33 1 0 -0.331246 1.063726 1.198432 34 1 0 -1.765285 0.383518 2.000831 35 1 0 -0.133755 -2.135259 -1.652105 36 1 0 -1.794013 -2.674826 -1.327433 37 1 0 -0.424520 -3.511300 -0.570385 38 1 0 -0.985360 1.225209 -1.278110 39 1 0 -2.686370 0.082944 -2.517843 40 1 0 -5.988726 -1.269211 0.918759 41 1 0 -5.088828 -0.202984 -3.151946 42 1 0 -3.686936 2.036015 2.224009 43 1 0 3.095117 -1.209387 3.239905 44 1 0 -2.900637 4.328054 -1.165808 45 1 0 5.137217 -1.017732 2.241081 46 1 0 3.057359 -0.055724 -1.396075 47 1 0 7.264107 -0.319678 1.222202 48 1 0 5.203984 0.638308 -2.437563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545751 4.266735 6.301749 0.000000 5 N 4.998358 3.467994 6.048782 2.944740 0.000000 6 N 2.562173 5.332690 8.687216 3.058254 4.820840 7 N 5.869888 4.596385 6.344624 2.787403 1.350834 8 N 7.094546 4.644062 5.845449 4.734595 2.188148 9 N 9.345253 12.817075 15.677160 9.421745 11.091908 10 C 3.815819 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105568 6.373359 2.395711 3.814237 12 C 3.593761 2.916355 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952733 4.110530 6.391154 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983084 4.293725 16 C 5.234937 1.353564 3.594928 3.737806 3.330631 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255099 9.944522 4.298706 5.638437 19 C 6.554622 2.338548 2.347869 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883945 3.515763 5.730090 4.167410 1.340777 22 C 1.712540 6.013657 10.143841 5.040280 5.810308 23 C 7.505852 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623679 11.078772 5.079775 6.603546 25 C 7.016625 5.125289 6.190754 3.986494 2.087547 26 C 4.702805 8.726240 12.394239 6.453831 7.752870 27 C 4.966827 8.027354 10.984626 4.782679 6.664357 28 C 6.077176 9.994707 13.481691 7.369965 8.773999 29 C 6.285540 9.388268 12.191874 5.953971 7.824891 30 C 6.759531 10.294752 13.392334 7.157873 8.808435 31 C 8.184085 11.681103 14.638913 8.382084 10.048465 32 H 2.797448 2.361092 6.092763 3.311147 4.052533 33 H 3.241741 3.883386 7.410437 2.565852 2.075255 34 H 3.293181 2.292694 6.379930 3.357240 2.058589 35 H 4.400679 4.958849 6.931893 2.533332 5.181087 36 H 4.822414 3.918329 5.456516 3.125506 5.120333 37 H 3.893443 4.632060 7.088370 3.854928 5.911120 38 H 5.145237 4.566425 6.340697 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331751 3.833089 40 H 6.972798 2.577337 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780654 3.092727 5.749152 4.832918 2.128638 43 H 2.449417 6.824760 11.106477 6.073589 6.613247 44 H 7.958345 6.126002 6.627467 4.578679 3.128731 45 H 4.435367 8.713594 12.651218 6.959364 8.009043 46 H 4.893289 7.393040 10.047435 3.846391 5.986200 47 H 6.780830 10.862112 14.484284 8.413343 9.692284 48 H 7.109436 9.856189 12.292654 6.110771 8.122939 6 7 8 9 10 6 N 0.000000 7 N 5.116968 0.000000 8 N 6.985035 2.255330 0.000000 9 N 7.602955 10.708580 12.824545 0.000000 10 C 3.191120 2.945122 4.383067 10.307867 0.000000 11 C 2.483664 4.439019 5.825762 10.025289 1.556553 12 C 3.571658 2.419601 3.596771 10.384720 1.549791 13 C 4.631377 3.311418 4.125777 11.733295 1.531780 14 C 3.005311 5.365015 6.865207 10.069482 2.546771 15 C 1.297557 4.891396 6.464120 8.861604 2.529175 16 C 5.501058 4.152138 4.297597 12.858755 2.570172 17 C 5.440750 3.592337 4.418367 12.084936 2.544919 18 C 1.375819 5.982473 7.793481 6.859209 4.382315 19 C 6.832177 5.042022 4.744575 14.146501 3.860738 20 C 6.783100 4.579558 4.853636 13.434256 3.840023 21 C 6.065237 2.199277 1.324105 12.360290 3.507253 22 C 2.314948 6.420906 7.942947 7.768041 4.753042 23 C 7.360781 5.196081 4.986793 14.384177 4.326846 24 C 2.448970 6.709116 8.678049 5.391744 5.484660 25 C 6.430829 1.323535 1.353612 11.832524 4.039362 26 C 3.734746 7.909713 9.799007 4.832230 6.781626 27 C 2.827977 6.495334 8.631450 4.832498 5.530225 28 C 4.870161 8.771606 10.742737 3.509812 7.876577 29 C 4.212085 7.515392 9.685210 3.509885 6.823790 30 C 5.063464 8.597871 10.693262 2.592093 7.897522 31 C 6.457866 9.732471 11.845229 1.163531 9.213744 32 H 3.327938 4.925424 5.933476 10.929983 2.141521 33 H 2.999023 2.717505 4.209074 9.417886 2.165549 34 H 4.022429 3.298834 3.917536 11.047825 2.202771 35 H 2.764330 5.292280 7.051375 9.268692 2.819046 36 H 4.039501 5.460164 6.747514 11.021521 2.763134 37 H 3.252205 6.374544 7.830127 10.137903 3.497058 38 H 3.752263 1.945367 4.033807 9.614900 1.929741 39 H 5.198975 3.496369 4.752032 11.357764 2.709138 40 H 7.576607 5.867038 5.273910 15.005168 4.724270 41 H 7.518787 5.168990 5.457155 13.820711 4.711580 42 H 6.402809 3.227060 2.154165 12.972632 3.908191 43 H 3.358825 7.255784 8.682409 7.738194 5.766145 44 H 7.142327 2.102566 2.149661 12.019678 4.873399 45 H 4.093838 8.330778 10.071674 5.636196 7.082033 46 H 2.452247 5.727561 7.916745 5.653465 4.738196 47 H 5.836949 9.732977 11.645755 3.491018 8.861993 48 H 4.845888 7.643957 9.863090 3.491092 7.148428 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403771 5.861123 4.277689 2.217222 19 C 4.445706 4.370804 2.449854 4.851790 5.829123 20 C 4.740600 4.792197 2.440261 4.674861 6.151835 21 C 4.803708 2.523871 3.402006 5.991538 5.400926 22 C 3.912917 4.503591 6.154382 4.781116 2.437235 23 C 5.074265 5.062726 2.795202 5.183458 6.522001 24 C 4.924504 5.527308 6.982489 5.318030 3.578016 25 C 5.570224 3.465677 4.006427 6.469719 6.135866 26 C 6.153942 6.679944 8.288189 6.583038 4.722112 27 C 5.200573 5.762581 6.971107 5.365776 4.115720 28 C 7.344182 7.806670 9.382509 7.655688 5.970252 29 C 6.562180 7.034707 8.236529 6.632470 5.501239 30 C 7.522263 7.964035 9.362689 7.679843 6.298477 31 C 8.895429 9.286737 10.656454 8.982928 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745377 1.088794 2.861093 4.219336 3.076707 35 H 2.163939 4.187557 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703142 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614357 4.907272 40 H 5.161829 5.049957 3.426965 5.636674 6.479467 41 H 5.623756 5.704730 3.426533 5.379607 7.006921 42 H 4.969323 2.862407 3.711433 6.238339 5.568108 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798489 7.183214 6.978388 45 H 6.339639 6.866919 8.569959 6.883323 4.849158 46 H 4.546827 5.147740 6.111157 4.615967 3.708905 47 H 8.285534 8.718633 10.374659 8.627657 6.868260 48 H 7.027463 7.462269 8.476171 6.967896 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751628 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439583 4.090590 6.840092 4.147095 4.710092 22 C 6.648417 7.243113 1.373371 8.011243 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232258 9.085485 25 C 4.602660 4.080864 7.279426 5.197969 4.728865 26 C 9.106530 9.076494 2.508204 10.473302 10.449352 27 C 8.053265 7.460669 2.478545 9.350372 8.835404 28 C 10.292850 10.057036 3.777478 11.649385 11.439944 29 C 9.369541 8.619355 3.758526 10.646387 9.979760 30 C 10.413985 9.856068 4.267156 11.731384 11.230697 31 C 11.753566 11.064910 5.695692 13.054033 12.426614 32 H 2.755103 3.856807 4.315359 3.989102 4.830075 33 H 4.123331 4.468719 3.612496 5.446813 5.718653 34 H 2.909210 4.161338 4.713268 4.189207 5.156161 35 H 4.551096 3.809524 4.075133 5.572798 4.968538 36 H 3.362501 2.986333 5.339821 4.149284 3.837070 37 H 4.553005 4.616685 4.323598 5.522059 5.572668 38 H 3.982396 2.866325 4.858344 5.029647 4.178774 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347717 4.591191 7.109596 3.980431 5.090110 43 H 7.567209 8.278965 2.219677 8.921791 9.548362 44 H 5.483430 4.605836 7.994868 5.958159 5.140193 45 H 9.245731 9.484183 2.740927 10.617961 10.833675 46 H 7.274382 6.487862 2.665989 8.525297 7.850745 47 H 11.234236 11.094223 4.655314 12.600595 12.476504 48 H 9.696812 8.688758 4.628169 10.915088 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711890 8.834996 0.000000 24 C 7.859891 2.536359 9.745295 0.000000 25 C 2.089800 7.649704 5.229698 8.000069 0.000000 26 C 8.956158 3.029972 11.059051 1.403609 9.169467 27 C 7.982680 3.768177 9.669791 1.403615 7.768140 28 C 10.003112 4.411596 12.148170 2.425137 10.004583 29 C 9.138490 4.951268 10.892313 2.425992 8.732547 30 C 10.088151 5.212569 12.075767 2.799652 9.808536 31 C 11.323457 6.617428 13.335113 4.228213 10.894346 32 H 4.797790 4.233791 4.856988 5.688929 5.924570 33 H 3.247337 3.775205 6.101400 4.630866 3.889929 34 H 2.645799 4.497218 5.139895 5.981278 4.132591 35 H 6.304746 4.871473 5.719497 4.864055 6.452097 36 H 5.961842 5.803190 4.323038 6.375252 6.415448 37 H 6.876156 4.697791 5.948930 5.370474 7.496866 38 H 3.671176 5.579697 5.076069 5.536362 3.129333 39 H 4.554645 7.206487 3.375042 7.309912 4.103669 40 H 4.637374 8.530622 2.164082 9.965335 5.932470 41 H 5.520203 9.390013 2.146713 9.746082 5.204377 42 H 1.080769 6.922281 4.803372 8.247410 3.149698 43 H 7.584221 1.081200 9.807876 2.945857 8.443371 44 H 3.135141 8.478648 5.778262 8.578723 1.081214 45 H 9.135274 2.738692 11.322553 2.164547 9.573077 46 H 7.324545 4.028946 8.748520 2.148134 7.000778 47 H 10.886043 5.076700 13.148450 3.409854 10.946977 48 H 9.440715 5.892825 11.027252 3.411061 8.805898 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810346 6.134354 8.076458 7.512716 8.386275 33 H 5.731535 4.910484 6.825354 6.149707 7.007703 34 H 7.024383 6.427534 8.244149 7.740379 8.562623 35 H 6.187669 4.660775 7.125538 5.841403 6.979684 36 H 7.661087 6.340309 8.715449 7.574333 8.680301 37 H 6.510410 5.573917 7.606952 6.818184 7.743871 38 H 6.874749 5.163495 7.721816 6.239469 7.448169 39 H 8.704011 6.881460 9.575355 7.946201 9.241390 40 H 11.149882 10.190482 12.375362 11.514541 12.545500 41 H 11.133039 9.363880 12.047861 10.426334 11.729279 42 H 9.279017 8.530605 10.407912 9.744368 10.622036 43 H 2.927630 4.311121 4.259505 5.312222 5.292653 44 H 9.750794 8.196435 10.477622 9.042344 10.155602 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322548 3.301126 0.000000 34 H 9.925554 2.578089 1.778482 0.000000 35 H 8.218951 3.061666 4.289297 4.727586 0.000000 36 H 9.955214 2.501238 4.743042 4.520136 1.775669 37 H 9.049749 2.483911 4.905943 4.855760 1.774303 38 H 8.613328 4.033232 2.566555 3.473928 3.486811 39 H 10.381137 4.310103 4.507687 4.621380 3.490813 40 H 13.895142 4.521075 6.126002 4.662600 6.452911 41 H 12.859397 5.808303 6.570002 6.159628 5.525935 42 H 11.905169 4.726802 3.641128 2.544268 6.711847 43 H 6.626685 5.172363 4.590709 5.262714 5.934190 44 H 11.147080 6.857673 4.779879 5.184206 7.047449 45 H 4.583095 6.842689 5.943372 7.047394 6.647474 46 H 4.597680 5.562938 4.412174 5.915218 3.817490 47 H 2.673675 8.957271 7.720346 9.090141 8.141642 48 H 2.673386 8.041531 6.636279 8.266497 6.066388 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671953 2.394815 0.000000 40 H 4.961527 6.181011 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731748 2.501129 4.303173 42 H 6.195799 7.016032 4.496750 5.225015 4.233962 43 H 6.849209 5.674941 6.556676 8.261196 9.375899 44 H 7.091620 8.242643 3.648088 4.460367 6.723920 45 H 7.970082 6.712313 7.409551 9.223197 11.207069 46 H 5.513639 4.974561 4.242439 5.853889 9.416086 47 H 9.700355 8.515562 8.757394 10.637764 13.290269 48 H 7.821841 7.237793 6.324299 7.910281 11.839775 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432907 7.586891 0.000000 44 H 5.409550 4.166842 9.274838 0.000000 45 H 11.589674 9.337631 2.281350 10.236768 0.000000 46 H 8.334575 7.935106 4.777517 7.400558 4.298856 47 H 13.105029 11.246255 4.716268 11.429175 2.459481 48 H 10.351815 10.135694 6.332056 8.995358 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936885177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394288595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2521 2077. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3527. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001264 -0.000001735 -0.000001347 2 9 0.000000839 -0.000001208 0.000001079 3 9 -0.000000642 0.000000888 0.000002673 4 8 -0.000000510 0.000000706 0.000000642 5 7 0.000000162 -0.000000580 0.000002606 6 7 0.000000075 -0.000000172 -0.000001403 7 7 0.000000041 0.000000254 0.000002463 8 7 0.000000369 -0.000000754 0.000004237 9 7 -0.000000781 0.000001217 -0.000003403 10 6 -0.000000092 0.000000027 0.000000522 11 6 0.000000098 -0.000000220 -0.000000680 12 6 0.000000573 -0.000000813 0.000001184 13 6 -0.000000260 0.000000261 0.000001162 14 6 -0.000000379 0.000000563 -0.000001289 15 6 0.000000527 -0.000000599 -0.000001143 16 6 0.000000193 -0.000000324 0.000001147 17 6 -0.000000731 0.000001113 0.000001574 18 6 0.000000452 -0.000000726 -0.000001903 19 6 0.000000209 -0.000000176 0.000001933 20 6 -0.000000951 0.000001354 0.000001963 21 6 0.000000448 -0.000000712 0.000003038 22 6 0.000001109 -0.000001570 -0.000001810 23 6 -0.000000629 0.000000657 0.000002208 24 6 0.000000324 -0.000000290 -0.000002145 25 6 -0.000000356 0.000000318 0.000003706 26 6 0.000000655 -0.000000729 -0.000002734 27 6 -0.000000346 0.000000589 -0.000002065 28 6 0.000000302 -0.000000309 -0.000003222 29 6 -0.000000468 0.000000926 -0.000002112 30 6 -0.000000173 0.000000556 -0.000002940 31 6 -0.000000919 0.000000779 -0.000002931 32 1 0.000000567 -0.000000738 -0.000000575 33 1 0.000000577 -0.000000794 0.000000884 34 1 0.000000937 -0.000001320 0.000001084 35 1 -0.000000746 0.000001057 -0.000001293 36 1 -0.000000553 0.000000842 -0.000000867 37 1 -0.000000224 0.000000365 -0.000002075 38 1 -0.000000628 0.000000845 0.000001269 39 1 -0.000001173 0.000001616 0.000001327 40 1 0.000000441 -0.000000681 0.000001970 41 1 -0.000001476 0.000002007 0.000002232 42 1 0.000001096 -0.000001469 0.000002978 43 1 0.000001533 -0.000002108 -0.000002192 44 1 -0.000000555 0.000000714 0.000004204 45 1 0.000001060 -0.000001391 -0.000003025 46 1 -0.000000655 0.000000899 -0.000001427 47 1 0.000000556 -0.000000727 -0.000003537 48 1 -0.000001161 0.000001594 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000063 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 18 19 86 DE= 6.82D-12 DEPred=-1.57D-11 R=-4.35D-01 Trust test=-4.35D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00082 0.00226 0.00359 0.00408 0.00645 Eigenvalues --- 0.00694 0.01013 0.01246 0.01470 0.01545 Eigenvalues --- 0.01819 0.01908 0.01928 0.02049 0.02063 Eigenvalues --- 0.02123 0.02129 0.02164 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02206 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02275 0.02437 Eigenvalues --- 0.02486 0.02512 0.02783 0.03369 0.04081 Eigenvalues --- 0.04906 0.05190 0.05437 0.05630 0.05660 Eigenvalues --- 0.05681 0.05943 0.06237 0.06709 0.06915 Eigenvalues --- 0.07843 0.08539 0.08708 0.09208 0.12549 Eigenvalues --- 0.14223 0.14823 0.15665 0.15970 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16011 0.16026 Eigenvalues --- 0.16076 0.16120 0.16258 0.16353 0.17229 Eigenvalues --- 0.17773 0.20360 0.20759 0.21780 0.22063 Eigenvalues --- 0.22512 0.22774 0.23239 0.23979 0.24243 Eigenvalues --- 0.24526 0.24763 0.24969 0.25002 0.25220 Eigenvalues --- 0.25368 0.25876 0.26061 0.26534 0.27461 Eigenvalues --- 0.28071 0.28731 0.30887 0.32139 0.32271 Eigenvalues --- 0.32995 0.33708 0.34246 0.34453 0.34463 Eigenvalues --- 0.34584 0.34674 0.34900 0.35281 0.35340 Eigenvalues --- 0.35376 0.35409 0.35469 0.35552 0.35578 Eigenvalues --- 0.35706 0.35927 0.35982 0.36223 0.36316 Eigenvalues --- 0.37342 0.41138 0.41961 0.42365 0.42679 Eigenvalues --- 0.43326 0.44724 0.45065 0.45790 0.46054 Eigenvalues --- 0.46578 0.46862 0.47342 0.47514 0.47815 Eigenvalues --- 0.49162 0.49519 0.49811 0.49990 0.52388 Eigenvalues --- 0.53421 0.54053 0.55633 0.56707 0.61394 Eigenvalues --- 0.63275 0.67225 1.26635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.58822885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34898 0.65102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83989 0.00000 -0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 0.00000 -0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90091 0.00000 -0.00000 0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 0.00000 1.90960 A14 1.91539 0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 -0.00000 0.00000 1.88358 A21 1.91744 0.00000 -0.00000 0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 -0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90664 0.00000 -0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 -0.00000 0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89372 0.00000 -0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 -0.00000 0.00000 2.15534 A42 2.13214 -0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 -0.00000 0.00000 2.05809 A44 2.09293 -0.00000 -0.00000 0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 -0.00000 0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 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 0.000030 0.000004 NO Predicted change in Energy=-3.572962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633117 2.627137 2 9 0 -3.562616 -1.017888 1.751500 3 9 0 -6.953654 -0.906179 -1.480705 4 8 0 -0.769904 0.275561 -1.203627 5 7 0 -2.138748 1.986178 0.763999 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855259 2.696686 -0.349358 8 7 0 -3.726389 3.486126 0.631546 9 7 0 8.613572 0.928089 -1.745835 10 6 0 -1.497814 -0.216162 -0.101789 11 6 0 -0.873092 -1.582562 0.305069 12 6 0 -1.381775 0.793727 1.068045 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802277 -2.536242 -0.888873 15 6 0 0.489298 -1.406001 0.914280 16 6 0 -3.934333 -0.803307 0.467787 17 6 0 -3.417789 -0.208294 -1.772192 18 6 0 2.655890 -0.964235 1.077972 19 6 0 -5.274495 -0.973796 0.158912 20 6 0 -4.752356 -0.368206 -2.134180 21 6 0 -3.260878 2.458874 1.325307 22 6 0 2.411825 -1.233725 2.402342 23 6 0 -5.660371 -0.748564 -1.155950 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836151 3.584628 -0.383362 26 6 0 5.139553 -0.645116 1.221766 27 6 0 3.982850 -0.109165 -0.832844 28 6 0 6.342448 -0.258817 0.652503 29 6 0 5.180366 0.278293 -1.413948 30 6 0 6.367815 0.206431 -0.671253 31 6 0 7.605536 0.603995 -1.263517 32 1 0 -1.531103 -2.008902 1.069146 33 1 0 -0.331256 1.063730 1.198449 34 1 0 -1.765294 0.383509 2.000840 35 1 0 -0.133750 -2.135237 -1.652112 36 1 0 -1.794006 -2.674812 -1.327443 37 1 0 -0.424510 -3.511285 -0.570401 38 1 0 -0.985364 1.225227 -1.278094 39 1 0 -2.686364 0.082966 -2.517840 40 1 0 -5.988726 -1.269228 0.918741 41 1 0 -5.088819 -0.202966 -3.151952 42 1 0 -3.686956 2.035993 2.224023 43 1 0 3.095116 -1.209374 3.239906 44 1 0 -2.900660 4.328061 -1.165775 45 1 0 5.137209 -1.017642 2.241110 46 1 0 3.057378 -0.055811 -1.396107 47 1 0 7.264101 -0.319609 1.222225 48 1 0 5.204005 0.638202 -2.437602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545742 4.266734 6.301749 0.000000 5 N 4.998346 3.467992 6.048780 2.944741 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820853 7 N 5.869877 4.596383 6.344621 2.787404 1.350834 8 N 7.094535 4.644057 5.845441 4.734595 2.188148 9 N 9.345255 12.817088 15.677160 9.421752 11.091944 10 C 3.815813 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593750 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110528 6.391151 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255105 9.944523 4.298704 5.638446 19 C 6.554624 2.338548 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883934 3.515759 5.730085 4.167410 1.340777 22 C 1.712540 6.013661 10.143842 5.040273 5.810306 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623687 11.078774 5.079777 6.603564 25 C 7.016613 5.125285 6.190747 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453825 7.752865 27 C 4.966829 8.027370 10.984629 4.782695 6.664409 28 C 6.077177 9.994712 13.481690 7.369961 8.774002 29 C 6.285542 9.388284 12.191877 5.953987 7.824945 30 C 6.759533 10.294763 13.392335 7.157879 8.808465 31 C 8.184087 11.681115 14.638914 8.382091 10.048499 32 H 2.797450 2.361093 6.092766 3.311147 4.052532 33 H 3.241728 3.883386 7.410436 2.565851 2.075255 34 H 3.293172 2.292695 6.379931 3.357240 2.058589 35 H 4.400684 4.958847 6.931886 2.533333 5.181088 36 H 4.822418 3.918324 5.456511 3.125510 5.120332 37 H 3.893453 4.632058 7.088367 3.854929 5.911120 38 H 5.145228 4.566424 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780645 3.092722 5.749148 4.832918 2.128638 43 H 2.449417 6.824765 11.106478 6.073581 6.613244 44 H 7.958334 6.125998 6.627459 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959351 8.009016 46 H 4.893292 7.393061 10.047440 3.846420 5.986277 47 H 6.780830 10.862114 14.484282 8.413335 9.692275 48 H 7.109438 9.856209 12.292658 6.110794 8.123012 6 7 8 9 10 6 N 0.000000 7 N 5.116981 0.000000 8 N 6.985048 2.255330 0.000000 9 N 7.602954 10.708619 12.824592 0.000000 10 C 3.191125 2.945122 4.383066 10.307877 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571670 2.419602 3.596771 10.384746 1.549791 13 C 4.631379 3.311416 4.125773 11.733302 1.531780 14 C 3.005306 5.365016 6.865204 10.069468 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152135 4.297591 12.858763 2.570172 17 C 5.440751 3.592335 4.418363 12.084938 2.544919 18 C 1.375819 5.982481 7.793491 6.859209 4.382318 19 C 6.832180 5.042019 4.744568 14.146507 3.860738 20 C 6.783100 4.579555 4.853629 13.434256 3.840023 21 C 6.065249 2.199277 1.324105 12.360331 3.507252 22 C 2.314948 6.420903 7.942946 7.768043 4.753039 23 C 7.360782 5.196078 4.986785 14.384179 4.326846 24 C 2.448970 6.709133 8.678069 5.391744 5.484665 25 C 6.430842 1.323535 1.353612 11.832569 4.039361 26 C 3.734748 7.909706 9.799002 4.832229 6.781624 27 C 2.827973 6.495389 8.631508 4.832498 5.530241 28 C 4.870163 8.771609 10.742743 3.509812 7.876578 29 C 4.212082 7.515451 9.685274 3.509885 6.823806 30 C 5.063464 8.597903 10.693299 2.592093 7.897530 31 C 6.457866 9.732507 11.845272 1.163531 9.213753 32 H 3.327937 4.925423 5.933474 10.929981 2.141521 33 H 2.999038 2.717505 4.209075 9.417917 2.165549 34 H 4.022440 3.298834 3.917536 11.047851 2.202771 35 H 2.764326 5.292282 7.051373 9.268678 2.819046 36 H 4.039497 5.460164 6.747510 11.021508 2.763135 37 H 3.252196 6.374544 7.830124 10.137880 3.497058 38 H 3.752270 1.945369 4.033808 9.614919 1.929741 39 H 5.198974 3.496368 4.752029 11.357763 2.709138 40 H 7.576610 5.867035 5.273902 15.005175 4.724270 41 H 7.518786 5.168987 5.457149 13.820708 4.711580 42 H 6.402820 3.227060 2.154165 12.972672 3.908190 43 H 3.358825 7.255779 8.682407 7.738199 5.766142 44 H 7.142339 2.102566 2.149661 12.019727 4.873398 45 H 4.093844 8.330748 10.071643 5.636196 7.082025 46 H 2.452240 5.727646 7.916830 5.653465 4.738222 47 H 5.836951 9.732966 11.645745 3.491018 8.861989 48 H 4.845883 7.644039 9.863178 3.491092 7.148450 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403779 5.861125 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851786 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402003 5.991535 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527323 6.982493 5.318024 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153945 6.679941 8.288188 6.583046 4.722114 27 C 5.200569 5.762621 6.971118 5.365751 4.115718 28 C 7.344184 7.806673 9.382509 7.655691 5.970253 29 C 6.562176 7.034747 8.236540 6.632445 5.501238 30 C 7.522262 7.964058 9.362694 7.679832 6.298477 31 C 8.895427 9.286762 10.656460 8.982915 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076710 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636670 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711431 6.238336 5.568110 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978389 45 H 6.339646 6.866899 8.569954 6.883345 4.849163 46 H 4.546820 5.147800 6.111174 4.615925 3.708900 47 H 8.285537 8.718627 10.374656 8.627667 6.868262 48 H 7.027457 7.462322 8.476185 6.967861 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090587 6.840102 4.147090 4.710089 22 C 6.648419 7.243110 1.373371 8.011245 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709656 1.467740 9.232263 9.085485 25 C 4.602655 4.080859 7.279435 5.197963 4.728859 26 C 9.106531 9.076491 2.508205 10.473303 10.449350 27 C 8.053277 7.460675 2.478545 9.350381 8.835407 28 C 10.292853 10.057034 3.777479 11.649386 11.439941 29 C 9.369553 8.619361 3.758526 10.646396 9.979763 30 C 10.413992 9.856069 4.267157 11.731389 11.230697 31 C 11.753573 11.064911 5.695692 13.054039 12.426614 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468718 3.612506 5.446813 5.718653 34 H 2.909211 4.161339 4.713277 4.189208 5.156162 35 H 4.551092 3.809520 4.075132 5.572793 4.968532 36 H 3.362496 2.986333 5.339819 4.149278 3.837068 37 H 4.553004 4.616685 4.323594 5.522057 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347713 4.591189 7.109606 3.980427 5.090107 43 H 7.567211 8.278962 2.219678 8.921794 9.548360 44 H 5.483425 4.605832 7.994877 5.958153 5.140186 45 H 9.245728 9.484178 2.740928 10.617959 10.833671 46 H 7.274399 6.487872 2.665989 8.525310 7.850751 47 H 11.234236 11.094219 4.655314 12.600594 12.476500 48 H 9.696827 8.688767 4.628169 10.915100 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859910 2.536360 9.745297 0.000000 25 C 2.089800 7.649701 5.229692 8.000089 0.000000 26 C 8.956154 3.029971 11.059050 1.403609 9.169461 27 C 7.982734 3.768181 9.669796 1.403615 7.768199 28 C 10.003118 4.411596 12.148170 2.425137 10.004587 29 C 9.138547 4.951272 10.892318 2.425992 8.732611 30 C 10.088185 5.212571 12.075769 2.799652 9.808572 31 C 11.323495 6.617430 13.335115 4.228213 10.894387 32 H 4.797787 4.233792 4.856991 5.688928 5.924569 33 H 3.247338 3.775202 6.101400 4.630885 3.889929 34 H 2.645799 4.497219 5.139896 5.981293 4.132591 35 H 6.304744 4.871475 5.719491 4.864050 6.452097 36 H 5.961838 5.803192 4.323034 6.375247 6.415446 37 H 6.876154 4.697794 5.948928 5.370463 7.496865 38 H 3.671177 5.579691 5.076068 5.536369 3.129334 39 H 4.554644 7.206483 3.375042 7.309910 4.103666 40 H 4.637369 8.530626 2.164082 9.965340 5.932464 41 H 5.520200 9.390011 2.146713 9.746080 5.204371 42 H 1.080769 6.922281 4.803368 8.247429 3.149698 43 H 7.584219 1.081200 9.807877 2.945859 8.443367 44 H 3.135141 8.478645 5.778255 8.578742 1.081214 45 H 9.135246 2.738688 11.322551 2.164548 9.573046 46 H 7.324622 4.028950 8.748528 2.148134 7.000866 47 H 10.886035 5.076698 13.148448 3.409854 10.946965 48 H 9.440793 5.892830 11.027259 3.411061 8.805989 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512712 8.386274 33 H 5.731531 4.910535 6.825358 6.149757 7.007731 34 H 7.024382 6.427570 8.244154 7.740416 8.562646 35 H 6.187678 4.660747 7.125542 5.841376 6.979673 36 H 7.661094 6.340287 8.715452 7.574310 8.680291 37 H 6.510421 5.573878 7.606955 6.818145 7.743852 38 H 6.874743 5.163527 7.721815 6.239501 7.448184 39 H 8.704006 6.881464 9.575351 7.946205 9.241389 40 H 11.149884 10.190492 12.375365 11.514551 12.545507 41 H 11.133036 9.363880 12.047857 10.426333 11.729276 42 H 9.279015 8.530655 10.407918 9.744421 10.622068 43 H 2.927627 4.311128 4.259504 5.312229 5.292658 44 H 9.750787 8.196496 10.477625 9.042411 10.155640 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322578 3.301125 0.000000 34 H 9.925578 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501238 4.743044 4.520135 1.775669 37 H 9.049728 2.483912 4.905945 4.855760 1.774302 38 H 8.613345 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310105 4.507686 4.621381 3.490809 40 H 13.895149 4.521077 6.126002 4.662601 6.452906 41 H 12.859394 5.808306 6.570001 6.159629 5.525929 42 H 11.905206 4.726798 3.641129 2.544267 6.711844 43 H 6.626689 5.172364 4.590705 5.262713 5.934192 44 H 11.147124 6.857672 4.779879 5.184206 7.047449 45 H 4.583094 6.842696 5.943346 7.047376 6.647496 46 H 4.597680 5.562931 4.412249 5.915270 3.817440 47 H 2.673674 8.957274 7.720339 9.090137 8.141653 48 H 2.673386 8.041525 6.636344 8.266545 6.066349 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133478 4.671953 2.394813 0.000000 40 H 4.961520 6.181009 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195793 7.016029 4.496750 5.225013 4.233957 43 H 6.849211 5.674944 6.556670 8.261191 9.375903 44 H 7.091618 8.242642 3.648089 4.460363 6.723913 45 H 7.970102 6.712344 7.409532 9.223190 11.207069 46 H 5.513602 4.974499 4.242494 5.853898 9.416098 47 H 9.700365 8.515576 8.757384 10.637758 13.290270 48 H 7.821808 7.237739 6.324346 7.910288 11.839787 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432904 7.586891 0.000000 44 H 5.409542 4.166842 9.274834 0.000000 45 H 11.589671 9.337605 2.281337 10.236735 0.000000 46 H 8.334577 7.935177 4.777525 7.400649 4.298856 47 H 13.105024 11.246248 4.716265 11.429162 2.459480 48 H 10.351816 10.135766 6.332065 8.995455 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933510489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390913861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3342 1619. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2621 2160. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001230 -0.000001728 -0.000001465 2 9 0.000000831 -0.000001195 0.000001004 3 9 -0.000000661 0.000000885 0.000002682 4 8 -0.000000566 0.000000779 0.000000526 5 7 0.000000491 -0.000000539 0.000002138 6 7 0.000000175 -0.000000153 -0.000001376 7 7 -0.000000298 0.000000191 0.000002782 8 7 0.000000193 -0.000000270 0.000003937 9 7 -0.000000781 0.000001230 -0.000003392 10 6 0.000000013 0.000000045 0.000000643 11 6 0.000000206 -0.000000192 -0.000000581 12 6 0.000000475 -0.000000664 0.000001207 13 6 -0.000000150 0.000000271 0.000001095 14 6 -0.000000371 0.000000542 -0.000001262 15 6 0.000000377 -0.000000646 -0.000001064 16 6 0.000000220 -0.000000397 0.000001472 17 6 -0.000000879 0.000001119 0.000001403 18 6 0.000000572 -0.000000702 -0.000001804 19 6 0.000000048 -0.000000171 0.000001819 20 6 -0.000001007 0.000001321 0.000002032 21 6 0.000000676 -0.000001023 0.000003205 22 6 0.000001166 -0.000001549 -0.000001951 23 6 -0.000000479 0.000000710 0.000002112 24 6 0.000000199 -0.000000303 -0.000002196 25 6 -0.000000127 0.000000103 0.000003713 26 6 0.000000591 -0.000000766 -0.000002797 27 6 -0.000000378 0.000000576 -0.000001887 28 6 0.000000322 -0.000000390 -0.000003079 29 6 -0.000000680 0.000000967 -0.000002197 30 6 -0.000000291 0.000000497 -0.000002804 31 6 -0.000000611 0.000000881 -0.000003106 32 1 0.000000521 -0.000000730 -0.000000575 33 1 0.000000534 -0.000000816 0.000000880 34 1 0.000000931 -0.000001359 0.000001103 35 1 -0.000000735 0.000001071 -0.000001314 36 1 -0.000000594 0.000000835 -0.000000895 37 1 -0.000000221 0.000000353 -0.000002075 38 1 -0.000000590 0.000000807 0.000001292 39 1 -0.000001150 0.000001606 0.000001341 40 1 0.000000453 -0.000000677 0.000001996 41 1 -0.000001446 0.000001995 0.000002283 42 1 0.000000970 -0.000001531 0.000003158 43 1 0.000001533 -0.000002100 -0.000002215 44 1 -0.000000589 0.000000722 0.000004221 45 1 0.000001064 -0.000001449 -0.000003029 46 1 -0.000000633 0.000000946 -0.000001429 47 1 0.000000580 -0.000000756 -0.000003570 48 1 -0.000001136 0.000001652 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004221 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000029 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 18 19 87 DE= -9.09D-13 DEPred=-3.57D-11 R= 2.55D-02 Trust test= 2.55D-02 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00128 0.00259 0.00338 0.00359 0.00624 Eigenvalues --- 0.00694 0.00996 0.01176 0.01472 0.01543 Eigenvalues --- 0.01818 0.01909 0.01924 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02161 0.02169 0.02176 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02230 Eigenvalues --- 0.02245 0.02256 0.02268 0.02275 0.02436 Eigenvalues --- 0.02480 0.02511 0.02781 0.03385 0.04058 Eigenvalues --- 0.04900 0.05125 0.05400 0.05619 0.05660 Eigenvalues --- 0.05682 0.05943 0.06234 0.06697 0.06942 Eigenvalues --- 0.07838 0.08459 0.08711 0.09187 0.12350 Eigenvalues --- 0.13539 0.14678 0.15483 0.15964 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16025 Eigenvalues --- 0.16061 0.16112 0.16209 0.16347 0.17223 Eigenvalues --- 0.17714 0.20367 0.20701 0.21558 0.21958 Eigenvalues --- 0.22440 0.22752 0.23083 0.23902 0.24218 Eigenvalues --- 0.24427 0.24780 0.24953 0.25005 0.25240 Eigenvalues --- 0.25332 0.25821 0.26041 0.26408 0.27396 Eigenvalues --- 0.28070 0.28720 0.30845 0.31923 0.32107 Eigenvalues --- 0.32919 0.33612 0.34249 0.34422 0.34453 Eigenvalues --- 0.34571 0.34612 0.34912 0.35120 0.35336 Eigenvalues --- 0.35362 0.35383 0.35463 0.35544 0.35553 Eigenvalues --- 0.35707 0.35913 0.35973 0.36192 0.36270 Eigenvalues --- 0.37282 0.40908 0.41909 0.42358 0.42441 Eigenvalues --- 0.43300 0.44557 0.44986 0.45291 0.45723 Eigenvalues --- 0.46402 0.46576 0.47050 0.47447 0.47794 Eigenvalues --- 0.48613 0.49297 0.49671 0.49854 0.52421 Eigenvalues --- 0.53115 0.53826 0.55110 0.56571 0.61122 Eigenvalues --- 0.63234 0.67017 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.27323137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72733 0.27267 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 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3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.983133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633122 2.627137 2 9 0 -3.562615 -1.017885 1.751502 3 9 0 -6.953655 -0.906178 -1.480701 4 8 0 -0.769904 0.275556 -1.203629 5 7 0 -2.138744 1.986178 0.763994 6 7 0 1.556314 -1.068446 0.257636 7 7 0 -1.855255 2.696684 -0.349364 8 7 0 -3.726383 3.486129 0.631538 9 7 0 8.613569 0.928100 -1.745832 10 6 0 -1.497813 -0.216164 -0.101790 11 6 0 -0.873093 -1.582564 0.305070 12 6 0 -1.381773 0.793727 1.068042 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802279 -2.536247 -0.888870 15 6 0 0.489297 -1.406004 0.914281 16 6 0 -3.934333 -0.803306 0.467789 17 6 0 -3.417790 -0.208297 -1.772192 18 6 0 2.655890 -0.964237 1.077972 19 6 0 -5.274496 -0.973794 0.158916 20 6 0 -4.752357 -0.368208 -2.134179 21 6 0 -3.260873 2.458877 1.325301 22 6 0 2.411825 -1.233729 2.402342 23 6 0 -5.660372 -0.748564 -1.155947 24 6 0 3.943021 -0.572128 0.491624 25 6 0 -2.836145 3.584628 -0.383370 26 6 0 5.139553 -0.645128 1.221762 27 6 0 3.982846 -0.109151 -0.832838 28 6 0 6.342448 -0.258826 0.652500 29 6 0 5.180361 0.278311 -1.413942 30 6 0 6.367812 0.206436 -0.671251 31 6 0 7.605533 0.604003 -1.263514 32 1 0 -1.531104 -2.008903 1.069148 33 1 0 -0.331253 1.063729 1.198445 34 1 0 -1.765293 0.383512 2.000837 35 1 0 -0.133751 -2.135243 -1.652110 36 1 0 -1.794008 -2.674815 -1.327440 37 1 0 -0.424512 -3.511289 -0.570396 38 1 0 -0.985363 1.225222 -1.278098 39 1 0 -2.686365 0.082960 -2.517841 40 1 0 -5.988726 -1.269224 0.918746 41 1 0 -5.088821 -0.202971 -3.151951 42 1 0 -3.686951 2.035999 2.224019 43 1 0 3.095116 -1.209378 3.239905 44 1 0 -2.900653 4.328059 -1.165784 45 1 0 5.137212 -1.017667 2.241102 46 1 0 3.057373 -0.055787 -1.396098 47 1 0 7.264102 -0.319628 1.222218 48 1 0 5.203999 0.638232 -2.437591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545744 4.266735 6.301749 0.000000 5 N 4.998350 3.467993 6.048781 2.944740 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820849 7 N 5.869880 4.596383 6.344622 2.787403 1.350834 8 N 7.094539 4.644058 5.845443 4.734595 2.188148 9 N 9.345254 12.817085 15.677159 9.421749 11.091934 10 C 3.815815 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593754 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952736 4.110528 6.391152 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255104 9.944523 4.298704 5.638444 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883938 3.515760 5.730086 4.167410 1.340777 22 C 1.712540 6.013661 10.143842 5.040275 5.810307 23 C 7.505853 3.595327 1.342716 4.996777 4.854571 24 C 3.975753 7.623685 11.078773 5.079776 6.603559 25 C 7.016617 5.125286 6.190748 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453826 7.752866 27 C 4.966828 8.027366 10.984628 4.782690 6.664394 28 C 6.077177 9.994712 13.481690 7.369962 8.774001 29 C 6.285541 9.388280 12.191875 5.953982 7.824930 30 C 6.759532 10.294760 13.392334 7.157877 8.808457 31 C 8.184086 11.681112 14.638913 8.382089 10.048489 32 H 2.797449 2.361093 6.092765 3.311147 4.052532 33 H 3.241732 3.883386 7.410436 2.565852 2.075255 34 H 3.293176 2.292695 6.379931 3.357240 2.058589 35 H 4.400682 4.958848 6.931888 2.533333 5.181088 36 H 4.822417 3.918325 5.456512 3.125509 5.120332 37 H 3.893450 4.632059 7.088368 3.854929 5.911120 38 H 5.145231 4.566424 6.340696 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331752 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762141 5.369353 42 H 5.780648 3.092724 5.749149 4.832918 2.128638 43 H 2.449417 6.824764 11.106478 6.073583 6.613245 44 H 7.958337 6.125999 6.627461 4.578680 3.128731 45 H 4.435367 8.713593 12.651218 6.959355 8.009024 46 H 4.893291 7.393055 10.047437 3.846411 5.986255 47 H 6.780830 10.862114 14.484282 8.413337 9.692277 48 H 7.109437 9.856203 12.292656 6.110787 8.122991 6 7 8 9 10 6 N 0.000000 7 N 5.116977 0.000000 8 N 6.985044 2.255330 0.000000 9 N 7.602954 10.708607 12.824578 0.000000 10 C 3.191123 2.945122 4.383066 10.307874 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571667 2.419601 3.596771 10.384739 1.549791 13 C 4.631378 3.311417 4.125774 11.733299 1.531780 14 C 3.005307 5.365015 6.865205 10.069472 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152136 4.297593 12.858760 2.570172 17 C 5.440751 3.592335 4.418363 12.084936 2.544919 18 C 1.375819 5.982479 7.793489 6.859209 4.382317 19 C 6.832179 5.042020 4.744569 14.146505 3.860738 20 C 6.783100 4.579556 4.853631 13.434255 3.840023 21 C 6.065246 2.199277 1.324105 12.360320 3.507252 22 C 2.314948 6.420904 7.942947 7.768042 4.753040 23 C 7.360782 5.196079 4.986787 14.384178 4.326846 24 C 2.448970 6.709128 8.678064 5.391744 5.484664 25 C 6.430838 1.323535 1.353612 11.832556 4.039361 26 C 3.734748 7.909708 9.799004 4.832229 6.781625 27 C 2.827974 6.495374 8.631492 4.832498 5.530237 28 C 4.870162 8.771608 10.742741 3.509812 7.876578 29 C 4.212083 7.515434 9.685256 3.509885 6.823802 30 C 5.063464 8.597893 10.693288 2.592093 7.897528 31 C 6.457866 9.732496 11.845260 1.163531 9.213750 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999034 2.717506 4.209075 9.417909 2.165549 34 H 4.022438 3.298834 3.917536 11.047845 2.202771 35 H 2.764327 5.292281 7.051374 9.268682 2.819046 36 H 4.039498 5.460164 6.747511 11.021511 2.763135 37 H 3.252199 6.374544 7.830125 10.137886 3.497058 38 H 3.752268 1.945368 4.033807 9.614913 1.929741 39 H 5.198974 3.496368 4.752029 11.357762 2.709138 40 H 7.576609 5.867036 5.273904 15.005173 4.724270 41 H 7.518786 5.168988 5.457149 13.820708 4.711580 42 H 6.402818 3.227060 2.154165 12.972661 3.908191 43 H 3.358825 7.255781 8.682409 7.738198 5.766143 44 H 7.142335 2.102566 2.149661 12.019713 4.873398 45 H 4.093842 8.330756 10.071652 5.636196 7.082027 46 H 2.452242 5.727622 7.916806 5.653464 4.738214 47 H 5.836951 9.732969 11.645748 3.491018 8.861990 48 H 4.845885 7.644016 9.863153 3.491092 7.148444 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402003 5.991536 5.400927 22 C 3.912917 4.503590 6.154382 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527319 6.982492 5.318025 3.578016 25 C 5.570223 3.465677 4.006424 6.469717 6.135867 26 C 6.153944 6.679942 8.288188 6.583043 4.722114 27 C 5.200570 5.762610 6.971114 5.365758 4.115719 28 C 7.344183 7.806673 9.382509 7.655690 5.970253 29 C 6.562177 7.034736 8.236537 6.632452 5.501238 30 C 7.522262 7.964052 9.362693 7.679835 6.298477 31 C 8.895427 9.286755 10.656457 8.982918 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745378 1.088794 2.861093 4.219336 3.076710 35 H 2.163940 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711431 6.238337 5.568110 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339644 6.866905 8.569955 6.883339 4.849161 46 H 4.546821 5.147783 6.111169 4.615937 3.708901 47 H 8.285536 8.718629 10.374657 8.627664 6.868262 48 H 7.027458 7.462307 8.476181 6.967870 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090588 6.840100 4.147091 4.710089 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085485 25 C 4.602656 4.080860 7.279432 5.197965 4.728860 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053273 7.460673 2.478545 9.350378 8.835405 28 C 10.292852 10.057034 3.777479 11.649386 11.439941 29 C 9.369550 8.619358 3.758526 10.646393 9.979761 30 C 10.413990 9.856068 4.267157 11.731387 11.230696 31 C 11.753571 11.064910 5.695692 13.054037 12.426613 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468719 3.612504 5.446813 5.718653 34 H 2.909211 4.161338 4.713275 4.189208 5.156161 35 H 4.551093 3.809521 4.075132 5.572794 4.968533 36 H 3.362497 2.986333 5.339820 4.149280 3.837069 37 H 4.553004 4.616685 4.323595 5.522057 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591189 7.109604 3.980428 5.090107 43 H 7.567211 8.278963 2.219678 8.921794 9.548361 44 H 5.483426 4.605832 7.994874 5.958154 5.140187 45 H 9.245729 9.484180 2.740928 10.617960 10.833672 46 H 7.274394 6.487869 2.665989 8.525306 7.850749 47 H 11.234236 11.094220 4.655314 12.600595 12.476501 48 H 9.696823 8.688763 4.628169 10.915096 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859905 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229693 8.000083 0.000000 26 C 8.956156 3.029971 11.059050 1.403609 9.169462 27 C 7.982719 3.768180 9.669794 1.403615 7.768183 28 C 10.003117 4.411596 12.148170 2.425137 10.004586 29 C 9.138531 4.951271 10.892316 2.425992 8.732593 30 C 10.088175 5.212570 12.075768 2.799652 9.808561 31 C 11.323484 6.617429 13.335113 4.228213 10.894375 32 H 4.797788 4.233792 4.856990 5.688928 5.924569 33 H 3.247337 3.775203 6.101400 4.630880 3.889929 34 H 2.645799 4.497220 5.139896 5.981289 4.132591 35 H 6.304745 4.871474 5.719493 4.864051 6.452097 36 H 5.961839 5.803191 4.323035 6.375248 6.415446 37 H 6.876154 4.697793 5.948928 5.370466 7.496865 38 H 3.671177 5.579692 5.076068 5.536367 3.129333 39 H 4.554644 7.206484 3.375042 7.309910 4.103666 40 H 4.637371 8.530626 2.164082 9.965339 5.932465 41 H 5.520200 9.390011 2.146713 9.746081 5.204372 42 H 1.080769 6.922282 4.803369 8.247424 3.149698 43 H 7.584221 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478646 5.778257 8.578737 1.081214 45 H 9.135254 2.738689 11.322552 2.164548 9.573055 46 H 7.324601 4.028949 8.748525 2.148134 7.000842 47 H 10.886038 5.076699 13.148449 3.409854 10.946968 48 H 9.440771 5.892828 11.027256 3.411061 8.805963 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810349 6.134351 8.076459 7.512713 8.386274 33 H 5.731532 4.910521 6.825357 6.149744 7.007724 34 H 7.024383 6.427561 8.244154 7.740407 8.562640 35 H 6.187675 4.660754 7.125540 5.841383 6.979675 36 H 7.661092 6.340293 8.715451 7.574316 8.680294 37 H 6.510418 5.573889 7.606954 6.818156 7.743857 38 H 6.874744 5.163518 7.721815 6.239491 7.448179 39 H 8.704007 6.881462 9.575351 7.946203 9.241388 40 H 11.149884 10.190489 12.375365 11.514548 12.545505 41 H 11.133036 9.363879 12.047858 10.426332 11.729276 42 H 9.279016 8.530641 10.407917 9.744407 10.622060 43 H 2.927628 4.311126 4.259504 5.312227 5.292656 44 H 9.750789 8.196478 10.477624 9.042391 10.155629 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322570 3.301125 0.000000 34 H 9.925572 2.578088 1.778482 0.000000 35 H 8.218941 3.061666 4.289300 4.727587 0.000000 36 H 9.955205 2.501238 4.743044 4.520135 1.775669 37 H 9.049733 2.483912 4.905945 4.855760 1.774302 38 H 8.613340 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310105 4.507687 4.621380 3.490810 40 H 13.895147 4.521077 6.126002 4.662601 6.452908 41 H 12.859394 5.808305 6.570002 6.159629 5.525931 42 H 11.905196 4.726799 3.641129 2.544267 6.711845 43 H 6.626688 5.172364 4.590707 5.262715 5.934191 44 H 11.147111 6.857672 4.779880 5.184206 7.047449 45 H 4.583094 6.842694 5.943354 7.047382 6.647490 46 H 4.597680 5.562933 4.412228 5.915256 3.817454 47 H 2.673674 8.957273 7.720341 9.090139 8.141649 48 H 2.673386 8.041527 6.636326 8.266532 6.066359 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133478 4.671953 2.394813 0.000000 40 H 4.961522 6.181009 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731746 2.501129 4.303173 42 H 6.195794 7.016030 4.496750 5.225014 4.233959 43 H 6.849210 5.674943 6.556672 8.261193 9.375903 44 H 7.091618 8.242642 3.648088 4.460363 6.723915 45 H 7.970096 6.712336 7.409537 9.223192 11.207069 46 H 5.513612 4.974516 4.242478 5.853894 9.416094 47 H 9.700362 8.515572 8.757387 10.637759 13.290270 48 H 7.821817 7.237754 6.324333 7.910285 11.839783 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432905 7.586893 0.000000 44 H 5.409544 4.166842 9.274835 0.000000 45 H 11.589671 9.337613 2.281341 10.236744 0.000000 46 H 8.334575 7.935157 4.777523 7.400623 4.298856 47 H 13.105024 11.246251 4.716266 11.429165 2.459481 48 H 10.351814 10.135746 6.332062 8.995427 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934461385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391864762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001243 -0.000001727 -0.000001377 2 9 0.000000832 -0.000001196 0.000001002 3 9 -0.000000682 0.000000883 0.000002669 4 8 -0.000000555 0.000000763 0.000000566 5 7 0.000000357 -0.000000543 0.000002328 6 7 0.000000167 -0.000000172 -0.000001382 7 7 -0.000000185 0.000000192 0.000002661 8 7 0.000000286 -0.000000465 0.000004010 9 7 -0.000000852 0.000001202 -0.000003356 10 6 -0.000000037 0.000000034 0.000000580 11 6 0.000000169 -0.000000220 -0.000000600 12 6 0.000000497 -0.000000726 0.000001186 13 6 -0.000000211 0.000000259 0.000001142 14 6 -0.000000381 0.000000557 -0.000001258 15 6 0.000000463 -0.000000603 -0.000001133 16 6 0.000000250 -0.000000363 0.000001349 17 6 -0.000000812 0.000001113 0.000001486 18 6 0.000000520 -0.000000681 -0.000001848 19 6 0.000000094 -0.000000173 0.000001845 20 6 -0.000000981 0.000001337 0.000001998 21 6 0.000000602 -0.000000917 0.000003163 22 6 0.000001150 -0.000001562 -0.000001935 23 6 -0.000000512 0.000000687 0.000002177 24 6 0.000000226 -0.000000300 -0.000002182 25 6 -0.000000228 0.000000226 0.000003720 26 6 0.000000543 -0.000000765 -0.000002797 27 6 -0.000000397 0.000000553 -0.000001857 28 6 0.000000301 -0.000000415 -0.000002983 29 6 -0.000000765 0.000000958 -0.000002260 30 6 -0.000000374 0.000000462 -0.000002760 31 6 -0.000000356 0.000000966 -0.000003231 32 1 0.000000526 -0.000000730 -0.000000576 33 1 0.000000560 -0.000000800 0.000000880 34 1 0.000000936 -0.000001347 0.000001103 35 1 -0.000000736 0.000001069 -0.000001310 36 1 -0.000000584 0.000000836 -0.000000891 37 1 -0.000000219 0.000000354 -0.000002075 38 1 -0.000000597 0.000000814 0.000001295 39 1 -0.000001163 0.000001610 0.000001334 40 1 0.000000451 -0.000000679 0.000001986 41 1 -0.000001456 0.000002000 0.000002266 42 1 0.000001024 -0.000001512 0.000003080 43 1 0.000001528 -0.000002107 -0.000002205 44 1 -0.000000574 0.000000715 0.000004220 45 1 0.000001068 -0.000001417 -0.000003033 46 1 -0.000000625 0.000000924 -0.000001435 47 1 0.000000604 -0.000000728 -0.000003563 48 1 -0.000001115 0.000001634 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004220 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000021 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 18 19 88 DE= 9.55D-12 DEPred=-3.98D-12 R=-2.40D+00 Trust test=-2.40D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00233 0.00349 0.00373 0.00643 Eigenvalues --- 0.00691 0.01006 0.01231 0.01478 0.01546 Eigenvalues --- 0.01820 0.01911 0.01927 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02233 Eigenvalues --- 0.02245 0.02256 0.02270 0.02277 0.02435 Eigenvalues --- 0.02475 0.02511 0.02782 0.03384 0.04046 Eigenvalues --- 0.04891 0.05084 0.05424 0.05625 0.05659 Eigenvalues --- 0.05680 0.05951 0.06235 0.06702 0.06918 Eigenvalues --- 0.07805 0.08524 0.08711 0.09208 0.12455 Eigenvalues --- 0.13931 0.14801 0.15569 0.15971 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16009 0.16024 Eigenvalues --- 0.16069 0.16115 0.16241 0.16350 0.17222 Eigenvalues --- 0.17768 0.20313 0.20825 0.21645 0.22000 Eigenvalues --- 0.22505 0.22755 0.23022 0.23856 0.24213 Eigenvalues --- 0.24428 0.24766 0.24974 0.25005 0.25217 Eigenvalues --- 0.25374 0.25873 0.26084 0.26406 0.27404 Eigenvalues --- 0.28056 0.28691 0.30879 0.32076 0.32250 Eigenvalues --- 0.32970 0.33696 0.34238 0.34453 0.34457 Eigenvalues --- 0.34580 0.34632 0.34902 0.35157 0.35341 Eigenvalues --- 0.35376 0.35401 0.35465 0.35549 0.35568 Eigenvalues --- 0.35702 0.35925 0.35988 0.36185 0.36298 Eigenvalues --- 0.37271 0.41189 0.42019 0.42175 0.42364 Eigenvalues --- 0.43317 0.44706 0.44977 0.45614 0.46039 Eigenvalues --- 0.46570 0.46811 0.47242 0.47474 0.47808 Eigenvalues --- 0.49063 0.49350 0.49834 0.49880 0.52421 Eigenvalues --- 0.53024 0.53809 0.55198 0.56626 0.61305 Eigenvalues --- 0.63265 0.67129 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.97113143D-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= 1.14492766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 -0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 -0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34132 D8 3.00613 0.00000 0.00000 -0.00000 -0.00000 3.00613 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 D11 1.06825 0.00000 0.00000 -0.00000 -0.00000 1.06825 D12 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D13 1.94710 -0.00000 0.00000 -0.00001 -0.00001 1.94709 D14 -2.25616 0.00000 0.00000 -0.00001 -0.00001 -2.25616 D15 -0.18830 -0.00000 0.00000 -0.00001 -0.00001 -0.18831 D16 -0.02039 0.00000 0.00000 -0.00000 -0.00000 -0.02039 D17 3.12985 -0.00000 0.00000 0.00000 0.00000 3.12985 D18 -2.99381 -0.00000 0.00000 0.00000 0.00000 -2.99381 D19 0.15643 -0.00000 0.00000 0.00000 0.00000 0.15643 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12686 -0.00000 0.00000 -0.00000 -0.00000 3.12686 D22 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D23 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D24 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 0.01769 -0.00000 0.00000 0.00000 0.00000 0.01769 D27 -3.13301 -0.00000 0.00000 -0.00000 -0.00000 -3.13301 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93648 -0.00000 0.00000 -0.00001 -0.00001 -0.93649 D31 1.22130 0.00000 0.00000 -0.00001 -0.00001 1.22130 D32 -3.01178 -0.00000 0.00000 -0.00001 -0.00001 -3.01179 D33 -3.00713 -0.00000 0.00000 -0.00000 -0.00000 -3.00714 D34 -0.84935 0.00000 0.00000 -0.00000 -0.00000 -0.84935 D35 1.20075 -0.00000 0.00000 -0.00000 -0.00000 1.20075 D36 1.16897 -0.00000 0.00000 -0.00001 -0.00001 1.16897 D37 -2.95643 0.00000 0.00000 -0.00001 -0.00001 -2.95644 D38 -0.90633 -0.00000 0.00000 -0.00001 -0.00001 -0.90633 D39 1.23636 0.00000 0.00000 0.00000 0.00000 1.23636 D40 -0.84474 -0.00000 0.00000 0.00000 0.00000 -0.84473 D41 -2.95500 0.00000 0.00000 0.00000 0.00000 -2.95500 D42 -2.98963 0.00000 0.00000 0.00000 0.00000 -2.98963 D43 1.21246 -0.00000 0.00000 0.00000 0.00000 1.21246 D44 -0.89780 0.00000 0.00000 0.00000 0.00000 -0.89780 D45 -0.88602 0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.96712 -0.00000 0.00000 0.00000 0.00000 -2.96712 D47 1.20580 0.00000 0.00000 0.00000 0.00000 1.20580 D48 -3.05703 -0.00000 0.00000 -0.00000 -0.00000 -3.05703 D49 0.07323 -0.00000 0.00000 -0.00000 -0.00000 0.07323 D50 1.15573 -0.00000 0.00000 -0.00000 -0.00000 1.15573 D51 -1.99719 -0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.95578 0.00000 0.00000 -0.00000 -0.00000 -0.95578 D53 2.17448 0.00000 0.00000 -0.00000 -0.00000 2.17448 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11578 D55 -0.98277 -0.00000 0.00000 -0.00000 -0.00000 -0.98278 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07507 D57 -1.05355 0.00000 0.00000 -0.00000 -0.00000 -1.05355 D58 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D59 1.03879 0.00000 0.00000 -0.00000 -0.00000 1.03879 D60 -3.12176 -0.00000 0.00000 -0.00000 -0.00000 -3.12176 D61 1.06287 -0.00000 0.00000 -0.00000 -0.00000 1.06287 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87920 -0.00000 0.00000 -0.00002 -0.00002 1.87918 D64 -1.25125 -0.00000 0.00000 -0.00002 -0.00002 -1.25127 D65 -2.23764 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0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D85 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D86 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12642 D87 3.13050 0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96770 -0.00000 0.00000 -0.00004 -0.00004 -2.96774 D90 0.17594 -0.00000 0.00000 -0.00004 -0.00004 0.17590 D91 0.18847 -0.00000 0.00000 -0.00005 -0.00005 0.18843 D92 -2.95108 -0.00000 0.00000 -0.00005 -0.00005 -2.95113 D93 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00000 -0.00000 -3.12116 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.052479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633099 2.627138 2 9 0 -3.562620 -1.017904 1.751492 3 9 0 -6.953647 -0.906182 -1.480725 4 8 0 -0.769902 0.275579 -1.203614 5 7 0 -2.138762 1.986176 0.764019 6 7 0 1.556319 -1.068442 0.257633 7 7 0 -1.855271 2.696694 -0.349332 8 7 0 -3.726414 3.486113 0.631565 9 7 0 8.613584 0.928049 -1.745852 10 6 0 -1.497815 -0.216155 -0.101783 11 6 0 -0.873089 -1.582555 0.305067 12 6 0 -1.381785 0.793726 1.068058 13 6 0 -2.971742 -0.418635 -0.466325 14 6 0 -0.802271 -2.536228 -0.888880 15 6 0 0.489301 -1.405993 0.914279 16 6 0 -3.934333 -0.803314 0.467780 17 6 0 -3.417784 -0.208280 -1.772193 18 6 0 2.655894 -0.964228 1.077971 19 6 0 -5.274494 -0.973806 0.158899 20 6 0 -4.752349 -0.368194 -2.134187 21 6 0 -3.260899 2.458860 1.325322 22 6 0 2.411825 -1.233710 2.402342 23 6 0 -5.660366 -0.748565 -1.155963 24 6 0 3.943027 -0.572129 0.491621 25 6 0 -2.836169 3.584629 -0.383336 26 6 0 5.139551 -0.645077 1.221776 27 6 0 3.982863 -0.109213 -0.832863 28 6 0 6.342448 -0.258788 0.652510 29 6 0 5.180380 0.278235 -1.413971 30 6 0 6.367823 0.206411 -0.671263 31 6 0 7.605546 0.603964 -1.263531 32 1 0 -1.531099 -2.008902 1.069141 33 1 0 -0.331267 1.063734 1.198468 34 1 0 -1.765306 0.383501 2.000849 35 1 0 -0.133747 -2.135215 -1.652118 36 1 0 -1.794000 -2.674800 -1.327450 37 1 0 -0.424498 -3.511271 -0.570415 38 1 0 -0.985367 1.225245 -1.278076 39 1 0 -2.686358 0.082989 -2.517836 40 1 0 -5.988726 -1.269247 0.918723 41 1 0 -5.088809 -0.202947 -3.151959 42 1 0 -3.686979 2.035970 2.224033 43 1 0 3.095115 -1.209357 3.239907 44 1 0 -2.900679 4.328068 -1.165744 45 1 0 5.137203 -1.017563 2.241135 46 1 0 3.057395 -0.055887 -1.396137 47 1 0 7.264096 -0.319550 1.222243 48 1 0 5.204025 0.638107 -2.437638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545731 4.266734 6.301749 0.000000 5 N 4.998334 3.467993 6.048779 2.944740 0.000000 6 N 2.562173 5.332702 8.687217 3.058258 4.820866 7 N 5.869862 4.596383 6.344620 2.787404 1.350834 8 N 7.094523 4.644054 5.845431 4.734593 2.188148 9 N 9.345256 12.817101 15.677160 9.421759 11.091980 10 C 3.815806 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105568 6.373360 2.395710 3.814237 12 C 3.593738 2.916355 6.358587 2.409019 1.444781 13 C 4.998339 2.372123 4.137907 2.423557 2.826786 14 C 3.952744 4.110523 6.391147 2.829552 4.997042 15 C 1.749197 4.155671 7.834751 2.983077 4.293729 16 C 5.234938 1.353564 3.594927 3.737806 3.330629 17 C 6.233196 3.618401 3.615846 2.751123 3.589416 18 C 2.536747 6.255112 9.944524 4.298701 5.638455 19 C 6.554625 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140084 4.557795 21 C 5.883924 3.515756 5.730078 4.167409 1.340777 22 C 1.712540 6.013666 10.143843 5.040264 5.810303 23 C 7.505853 3.595327 1.342716 4.996777 4.854569 24 C 3.975754 7.623695 11.078774 5.079777 6.603581 25 C 7.016599 5.125284 6.190741 3.986493 2.087547 26 C 4.702805 8.726247 12.394238 6.453818 7.752863 27 C 4.966830 8.027386 10.984631 4.782708 6.664456 28 C 6.077177 9.994718 13.481690 7.369958 8.774008 29 C 6.285543 9.388300 12.191878 5.954000 7.824994 30 C 6.759534 10.294774 13.392335 7.157884 8.808495 31 C 8.184088 11.681128 14.638914 8.382098 10.048532 32 H 2.797451 2.361093 6.092769 3.311146 4.052531 33 H 3.241712 3.883387 7.410435 2.565850 2.075255 34 H 3.293163 2.292696 6.379931 3.357240 2.058589 35 H 4.400690 4.958842 6.931878 2.533334 5.181088 36 H 4.822423 3.918316 5.456506 3.125515 5.120332 37 H 3.893464 4.632056 7.088366 3.854929 5.911120 38 H 5.145215 4.566424 6.340695 0.976644 2.465661 39 H 6.426909 4.495215 4.501535 2.331753 3.833087 40 H 6.972804 2.577337 2.611558 5.841825 5.044199 41 H 8.346995 5.199734 2.600997 4.762141 5.369350 42 H 5.780636 3.092718 5.749139 4.832916 2.128638 43 H 2.449416 6.824769 11.106480 6.073572 6.613239 44 H 7.958320 6.125997 6.627453 4.578679 3.128731 45 H 4.435366 8.713591 12.651217 6.959339 8.008994 46 H 4.893294 7.393081 10.047443 3.846445 5.986346 47 H 6.780829 10.862117 14.484280 8.413328 9.692269 48 H 7.109440 9.856228 12.292660 6.110814 8.123079 6 7 8 9 10 6 N 0.000000 7 N 5.116992 0.000000 8 N 6.985060 2.255330 0.000000 9 N 7.602954 10.708655 12.824638 0.000000 10 C 3.191130 2.945122 4.383063 10.307888 0.000000 11 C 2.483664 4.439019 5.825758 10.025286 1.556553 12 C 3.571683 2.419602 3.596770 10.384774 1.549791 13 C 4.631382 3.311416 4.125767 11.733308 1.531780 14 C 3.005301 5.365016 6.865199 10.069455 2.546771 15 C 1.297557 4.891398 6.464123 8.861604 2.529175 16 C 5.501065 4.152136 4.297586 12.858772 2.570171 17 C 5.440752 3.592333 4.418354 12.084939 2.544919 18 C 1.375819 5.982487 7.793501 6.859210 4.382320 19 C 6.832182 5.042019 4.744560 14.146513 3.860738 20 C 6.783100 4.579553 4.853619 13.434255 3.840023 21 C 6.065262 2.199277 1.324105 12.360373 3.507249 22 C 2.314947 6.420896 7.942944 7.768045 4.753036 23 C 7.360783 5.196077 4.986775 14.384181 4.326845 24 C 2.448969 6.709148 8.678089 5.391745 5.484670 25 C 6.430853 1.323535 1.353612 11.832612 4.039359 26 C 3.734751 7.909700 9.799001 4.832230 6.781623 27 C 2.827970 6.495439 8.631562 4.832498 5.530257 28 C 4.870164 8.771611 10.742751 3.509812 7.876579 29 C 4.212080 7.515503 9.685332 3.509885 6.823822 30 C 5.063463 8.597931 10.693335 2.592093 7.897539 31 C 6.457865 9.732540 11.845315 1.163531 9.213763 32 H 3.327936 4.925423 5.933471 10.929979 2.141522 33 H 2.999055 2.717505 4.209076 9.417951 2.165549 34 H 4.022453 3.298834 3.917536 11.047880 2.202771 35 H 2.764323 5.292282 7.051368 9.268666 2.819045 36 H 4.039494 5.460166 6.747504 11.021496 2.763136 37 H 3.252186 6.374545 7.830121 10.137857 3.497058 38 H 3.752275 1.945369 4.033806 9.614936 1.929741 39 H 5.198974 3.496365 4.752020 11.357762 2.709139 40 H 7.576613 5.867036 5.273896 15.005183 4.724269 41 H 7.518785 5.168985 5.457137 13.820704 4.711580 42 H 6.402834 3.227060 2.154165 12.972715 3.908187 43 H 3.358825 7.255770 8.682404 7.738204 5.766138 44 H 7.142349 2.102566 2.149661 12.019771 4.873397 45 H 4.093849 8.330722 10.071619 5.636195 7.082018 46 H 2.452234 5.727721 7.916906 5.653465 4.738246 47 H 5.836954 9.732956 11.645741 3.491018 8.861987 48 H 4.845880 7.644113 9.863259 3.491092 7.148471 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891950 3.854836 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827967 4.486772 17 C 3.560774 3.635428 1.395885 3.611163 4.890497 18 C 3.665164 4.403788 5.861126 4.277685 2.217223 19 C 4.445707 4.370804 2.449854 4.851782 5.829127 20 C 4.740600 4.792196 2.440261 4.674856 6.151835 21 C 4.803706 2.523871 3.401998 5.991531 5.400930 22 C 3.912917 4.503586 6.154380 4.781121 2.437235 23 C 5.074266 5.062726 2.795202 5.183451 6.522003 24 C 4.924504 5.527338 6.982496 5.318018 3.578016 25 C 5.570222 3.465677 4.006419 6.469715 6.135868 26 C 6.153947 6.679941 8.288187 6.583052 4.722116 27 C 5.200566 5.762660 6.971127 5.365728 4.115716 28 C 7.344185 7.806680 9.382509 7.655693 5.970255 29 C 6.562173 7.034785 8.236549 6.632423 5.501236 30 C 7.522261 7.964082 9.362700 7.679822 6.298477 31 C 8.895427 9.286788 10.656466 8.982903 7.708679 32 H 1.094787 2.806603 2.638571 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187911 2.617948 34 H 2.745379 1.088794 2.861094 4.219335 3.076715 35 H 2.163940 4.187560 3.522353 1.090994 2.739772 36 H 2.169375 4.235452 2.686799 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703140 3.785984 3.728871 39 H 3.745766 3.881455 2.131143 3.614357 4.907269 40 H 5.161829 5.049957 3.426965 5.636665 6.479471 41 H 5.623757 5.704729 3.426533 5.379604 7.006919 42 H 4.969319 2.862406 3.711425 6.238331 5.568113 43 H 4.949667 5.363945 7.153191 5.830702 3.498211 44 H 6.419491 4.448424 4.798482 7.183212 6.978389 45 H 6.339652 6.866883 8.569950 6.883363 4.849167 46 H 4.546813 5.147856 6.111189 4.615888 3.708897 47 H 8.285540 8.718625 10.374654 8.627675 6.868264 48 H 7.027452 7.462373 8.476198 6.967829 6.135333 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620371 6.751626 0.000000 19 C 1.385823 2.786130 7.983473 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439574 4.090580 6.840113 4.147084 4.710081 22 C 6.648421 7.243107 1.373371 8.011248 8.523768 23 C 2.370385 2.387640 8.613777 1.388702 1.387840 24 C 7.880788 7.709655 1.467740 9.232267 9.085484 25 C 4.602652 4.080853 7.279442 5.197959 4.728852 26 C 9.106533 9.076488 2.508205 10.473305 10.449347 27 C 8.053288 7.460679 2.478545 9.350389 8.835408 28 C 10.292856 10.057031 3.777479 11.649389 11.439938 29 C 9.369564 8.619364 3.758526 10.646404 9.979764 30 C 10.413999 9.856070 4.267157 11.731395 11.230696 31 C 11.753582 11.064912 5.695693 13.054045 12.426613 32 H 2.755107 3.856813 4.315359 3.989107 4.830082 33 H 4.123331 4.468717 3.612517 5.446813 5.718652 34 H 2.909212 4.161339 4.713287 4.189209 5.156161 35 H 4.551086 3.809514 4.075131 5.572785 4.968525 36 H 3.362489 2.986334 5.339818 4.149271 3.837067 37 H 4.553001 4.616685 4.323589 5.522054 5.572666 38 H 3.982395 2.866322 4.858346 5.029645 4.178771 39 H 3.355127 1.084346 6.524273 3.870423 2.149203 40 H 2.154292 3.869938 8.651465 1.083857 3.414789 41 H 3.846526 2.167050 8.857329 3.404480 1.084606 42 H 3.347707 4.591182 7.109619 3.980419 5.090098 43 H 7.567213 8.278959 2.219678 8.921797 9.548358 44 H 5.483422 4.605825 7.994883 5.958149 5.140179 45 H 9.245727 9.484174 2.740929 10.617959 10.833668 46 H 7.274414 6.487880 2.665989 8.525320 7.850755 47 H 11.234236 11.094214 4.655315 12.600595 12.476496 48 H 9.696841 8.688773 4.628170 10.915110 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711878 8.834998 0.000000 24 C 7.859930 2.536361 9.745298 0.000000 25 C 2.089800 7.649696 5.229686 8.000105 0.000000 26 C 8.956155 3.029969 11.059049 1.403609 9.169456 27 C 7.982784 3.768183 9.669800 1.403615 7.768252 28 C 10.003127 4.411596 12.148169 2.425137 10.004591 29 C 9.138601 4.951275 10.892321 2.425993 8.732669 30 C 10.088219 5.212573 12.075771 2.799653 9.808605 31 C 11.323534 6.617432 13.335116 4.228214 10.894426 32 H 4.797784 4.233792 4.856994 5.688928 5.924567 33 H 3.247339 3.775198 6.101399 4.630904 3.889929 34 H 2.645798 4.497220 5.139896 5.981309 4.132591 35 H 6.304741 4.871478 5.719484 4.864046 6.452094 36 H 5.961833 5.803194 4.323029 6.375243 6.415444 37 H 6.876151 4.697798 5.948927 5.370452 7.496863 38 H 3.671176 5.579682 5.076067 5.536375 3.129333 39 H 4.554637 7.206478 3.375042 7.309908 4.103659 40 H 4.637364 8.530630 2.164082 9.965346 5.932461 41 H 5.520192 9.390008 2.146713 9.746078 5.204363 42 H 1.080769 6.922284 4.803360 8.247450 3.149698 43 H 7.584218 1.081200 9.807877 2.945860 8.443360 44 H 3.135141 8.478639 5.778249 8.578758 1.081214 45 H 9.135226 2.738684 11.322550 2.164548 9.573019 46 H 7.324693 4.028954 8.748534 2.148133 7.000944 47 H 10.886032 5.076697 13.148446 3.409854 10.946956 48 H 9.440865 5.892833 11.027263 3.411061 8.806070 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810351 6.134347 8.076461 7.512708 8.386273 33 H 5.731530 4.910583 6.825365 6.149805 7.007760 34 H 7.024384 6.427607 8.244163 7.740454 8.562670 35 H 6.187686 4.660723 7.125545 5.841352 6.979663 36 H 7.661100 6.340267 8.715454 7.574290 8.680282 37 H 6.510428 5.573841 7.606955 6.818108 7.743833 38 H 6.874735 5.163554 7.721813 6.239529 7.448197 39 H 8.704001 6.881466 9.575346 7.946206 9.241387 40 H 11.149887 10.190501 12.375369 11.514560 12.545514 41 H 11.133031 9.363878 12.047852 10.426330 11.729272 42 H 9.279018 8.530703 10.407930 9.744473 10.622103 43 H 2.927624 4.311133 4.259504 5.312235 5.292661 44 H 9.750781 8.196549 10.477628 9.042470 10.155673 45 H 1.085285 3.406915 2.133561 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149190 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322610 3.301123 0.000000 34 H 9.925605 2.578086 1.778482 0.000000 35 H 8.218927 3.061666 4.289305 4.727588 0.000000 36 H 9.955191 2.501237 4.743046 4.520133 1.775669 37 H 9.049706 2.483913 4.905947 4.855761 1.774302 38 H 8.613361 4.033232 2.566555 3.473929 3.486812 39 H 10.381135 4.310109 4.507686 4.621381 3.490805 40 H 13.895157 4.521079 6.126002 4.662602 6.452899 41 H 12.859390 5.808310 6.570000 6.159629 5.525922 42 H 11.905245 4.726795 3.641130 2.544267 6.711840 43 H 6.626694 5.172364 4.590698 5.262713 5.934196 44 H 11.147164 6.857671 4.779880 5.184206 7.047446 45 H 4.583094 6.842702 5.943326 7.047364 6.647517 46 H 4.597680 5.562925 4.412319 5.915320 3.817397 47 H 2.673675 8.957276 7.720336 9.090138 8.141663 48 H 2.673387 8.041520 6.636406 8.266592 6.066314 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983299 4.821819 0.000000 39 H 3.133484 4.671955 2.394812 0.000000 40 H 4.961511 6.181006 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731745 2.501128 4.303173 42 H 6.195785 7.016025 4.496749 5.225007 4.233950 43 H 6.849213 5.674949 6.556660 8.261186 9.375908 44 H 7.091617 8.242640 3.648088 4.460356 6.723910 45 H 7.970119 6.712370 7.409514 9.223184 11.207070 46 H 5.513570 4.974442 4.242542 5.853904 9.416110 47 H 9.700373 8.515585 8.757375 10.637751 13.290272 48 H 7.821778 7.237688 6.324388 7.910292 11.839798 41 42 43 44 45 41 H 0.000000 42 H 5.989922 0.000000 43 H 10.432901 7.586893 0.000000 44 H 5.409534 4.166842 9.274825 0.000000 45 H 11.589667 9.337588 2.281327 10.236706 0.000000 46 H 8.334577 7.935243 4.777532 7.400729 4.298856 47 H 13.105018 11.246249 4.716262 11.429151 2.459479 48 H 10.351814 10.135835 6.332072 8.995540 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931163744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388566951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3346 2941. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001218 -0.000001742 -0.000001462 2 9 0.000000818 -0.000001203 0.000001008 3 9 -0.000000646 0.000000882 0.000002691 4 8 -0.000000617 0.000000754 0.000000485 5 7 0.000000323 -0.000000644 0.000002314 6 7 0.000000196 -0.000000132 -0.000001456 7 7 -0.000000165 0.000000178 0.000002656 8 7 0.000000291 -0.000000406 0.000004039 9 7 -0.000000765 0.000001246 -0.000003399 10 6 0.000000086 0.000000014 0.000000606 11 6 0.000000138 -0.000000205 -0.000000521 12 6 0.000000493 -0.000000639 0.000001203 13 6 -0.000000200 0.000000259 0.000001099 14 6 -0.000000366 0.000000516 -0.000001295 15 6 0.000000419 -0.000000621 -0.000001024 16 6 0.000000174 -0.000000380 0.000001370 17 6 -0.000000856 0.000001100 0.000001470 18 6 0.000000410 -0.000000724 -0.000001882 19 6 0.000000167 -0.000000167 0.000001900 20 6 -0.000000967 0.000001330 0.000002027 21 6 0.000000670 -0.000000926 0.000003183 22 6 0.000001170 -0.000001563 -0.000001818 23 6 -0.000000558 0.000000708 0.000002093 24 6 0.000000333 -0.000000279 -0.000002172 25 6 -0.000000305 0.000000235 0.000003732 26 6 0.000000639 -0.000000776 -0.000002778 27 6 -0.000000387 0.000000610 -0.000001967 28 6 0.000000331 -0.000000395 -0.000003090 29 6 -0.000000598 0.000000984 -0.000002165 30 6 -0.000000293 0.000000511 -0.000002847 31 6 -0.000000743 0.000000831 -0.000003043 32 1 0.000000531 -0.000000722 -0.000000595 33 1 0.000000545 -0.000000793 0.000000897 34 1 0.000000937 -0.000001363 0.000001089 35 1 -0.000000733 0.000001073 -0.000001313 36 1 -0.000000579 0.000000847 -0.000000882 37 1 -0.000000228 0.000000370 -0.000002058 38 1 -0.000000571 0.000000811 0.000001309 39 1 -0.000001140 0.000001600 0.000001353 40 1 0.000000439 -0.000000676 0.000001981 41 1 -0.000001467 0.000001994 0.000002261 42 1 0.000001014 -0.000001494 0.000003053 43 1 0.000001552 -0.000002100 -0.000002223 44 1 -0.000000555 0.000000714 0.000004193 45 1 0.000001046 -0.000001452 -0.000003048 46 1 -0.000000644 0.000000941 -0.000001415 47 1 0.000000578 -0.000000750 -0.000003586 48 1 -0.000001136 0.000001646 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004193 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000031 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 18 19 89 DE= -1.73D-11 DEPred=-6.05D-12 R= 2.86D+00 Trust test= 2.86D+00 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00248 0.00335 0.00374 0.00642 Eigenvalues --- 0.00693 0.01005 0.01215 0.01477 0.01544 Eigenvalues --- 0.01820 0.01908 0.01925 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02164 0.02170 0.02179 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02232 Eigenvalues --- 0.02245 0.02256 0.02269 0.02273 0.02434 Eigenvalues --- 0.02481 0.02511 0.02782 0.03383 0.04055 Eigenvalues --- 0.04897 0.05100 0.05407 0.05629 0.05659 Eigenvalues --- 0.05682 0.05950 0.06235 0.06700 0.06941 Eigenvalues --- 0.07825 0.08490 0.08705 0.09200 0.12455 Eigenvalues --- 0.13923 0.14741 0.15541 0.15969 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16009 0.16023 Eigenvalues --- 0.16066 0.16117 0.16228 0.16347 0.17220 Eigenvalues --- 0.17761 0.20336 0.20787 0.21688 0.21987 Eigenvalues --- 0.22481 0.22757 0.23133 0.23934 0.24222 Eigenvalues --- 0.24423 0.24752 0.24969 0.25005 0.25210 Eigenvalues --- 0.25357 0.25853 0.26078 0.26460 0.27446 Eigenvalues --- 0.28085 0.28700 0.30874 0.32089 0.32154 Eigenvalues --- 0.32958 0.33689 0.34235 0.34451 0.34453 Eigenvalues --- 0.34580 0.34659 0.34902 0.35204 0.35340 Eigenvalues --- 0.35374 0.35396 0.35464 0.35546 0.35561 Eigenvalues --- 0.35692 0.35917 0.35976 0.36196 0.36273 Eigenvalues --- 0.37279 0.41161 0.42029 0.42217 0.42364 Eigenvalues --- 0.43323 0.44674 0.45010 0.45576 0.46021 Eigenvalues --- 0.46576 0.46701 0.47269 0.47471 0.47792 Eigenvalues --- 0.48897 0.49307 0.49730 0.49855 0.52428 Eigenvalues --- 0.53155 0.53805 0.55202 0.56583 0.61291 Eigenvalues --- 0.63275 0.67043 1.26573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.56757515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33730419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 -0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 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0.00001 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00001 -0.00001 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.308226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633131 2.627138 2 9 0 -3.562612 -1.017876 1.751507 3 9 0 -6.953660 -0.906176 -1.480687 4 8 0 -0.769906 0.275542 -1.203638 5 7 0 -2.138734 1.986179 0.763980 6 7 0 1.556311 -1.068449 0.257636 7 7 0 -1.855243 2.696678 -0.349382 8 7 0 -3.726365 3.486137 0.631521 9 7 0 8.613561 0.928128 -1.745820 10 6 0 -1.497813 -0.216171 -0.101794 11 6 0 -0.873095 -1.582569 0.305073 12 6 0 -1.381767 0.793726 1.068032 13 6 0 -2.971744 -0.418645 -0.466322 14 6 0 -0.802283 -2.536258 -0.888863 15 6 0 0.489295 -1.406009 0.914282 16 6 0 -3.934333 -0.803302 0.467795 17 6 0 -3.417794 -0.208307 -1.772191 18 6 0 2.655887 -0.964241 1.077973 19 6 0 -5.274497 -0.973789 0.158925 20 6 0 -4.752363 -0.368216 -2.134173 21 6 0 -3.260858 2.458886 1.325288 22 6 0 2.411824 -1.233737 2.402342 23 6 0 -5.660376 -0.748564 -1.155937 24 6 0 3.943018 -0.572128 0.491626 25 6 0 -2.836129 3.584627 -0.383390 26 6 0 5.139554 -0.645159 1.221753 27 6 0 3.982837 -0.109112 -0.832823 28 6 0 6.342448 -0.258850 0.652494 29 6 0 5.180351 0.278356 -1.413924 30 6 0 6.367806 0.206450 -0.671244 31 6 0 7.605526 0.604025 -1.263505 32 1 0 -1.531108 -2.008903 1.069152 33 1 0 -0.331246 1.063726 1.198432 34 1 0 -1.765286 0.383517 2.000831 35 1 0 -0.133755 -2.135259 -1.652105 36 1 0 -1.794013 -2.674826 -1.327433 37 1 0 -0.424520 -3.511300 -0.570385 38 1 0 -0.985360 1.225209 -1.278109 39 1 0 -2.686370 0.082945 -2.517843 40 1 0 -5.988726 -1.269213 0.918759 41 1 0 -5.088828 -0.202982 -3.151945 42 1 0 -3.686937 2.036015 2.224008 43 1 0 3.095116 -1.209384 3.239905 44 1 0 -2.900635 4.328055 -1.165807 45 1 0 5.137217 -1.017730 2.241081 46 1 0 3.057360 -0.055725 -1.396075 47 1 0 7.264106 -0.319677 1.222203 48 1 0 5.203984 0.638307 -2.437563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545750 4.266735 6.301749 0.000000 5 N 4.998356 3.467995 6.048782 2.944740 0.000000 6 N 2.562173 5.332690 8.687216 3.058254 4.820840 7 N 5.869887 4.596386 6.344625 2.787403 1.350834 8 N 7.094545 4.644063 5.845449 4.734595 2.188148 9 N 9.345253 12.817076 15.677160 9.421745 11.091908 10 C 3.815818 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105568 6.373360 2.395711 3.814237 12 C 3.593759 2.916355 6.358587 2.409020 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952733 4.110530 6.391155 2.829549 4.997042 15 C 1.749197 4.155665 7.834750 2.983084 4.293725 16 C 5.234937 1.353564 3.594928 3.737806 3.330632 17 C 6.233201 3.618401 3.615847 2.751122 3.589419 18 C 2.536747 6.255099 9.944522 4.298705 5.638436 19 C 6.554622 2.338548 2.347869 4.869163 4.354367 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883943 3.515764 5.730090 4.167410 1.340777 22 C 1.712540 6.013657 10.143841 5.040280 5.810307 23 C 7.505852 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623679 11.078773 5.079775 6.603546 25 C 7.016623 5.125290 6.190754 3.986494 2.087547 26 C 4.702805 8.726240 12.394239 6.453831 7.752869 27 C 4.966827 8.027354 10.984626 4.782680 6.664357 28 C 6.077176 9.994707 13.481691 7.369965 8.773998 29 C 6.285539 9.388268 12.191874 5.953972 7.824892 30 C 6.759531 10.294752 13.392334 7.157873 8.808435 31 C 8.184085 11.681103 14.638913 8.382084 10.048465 32 H 2.797448 2.361092 6.092763 3.311147 4.052533 33 H 3.241739 3.883386 7.410436 2.565852 2.075255 34 H 3.293180 2.292695 6.379930 3.357240 2.058589 35 H 4.400679 4.958849 6.931893 2.533332 5.181087 36 H 4.822414 3.918328 5.456516 3.125507 5.120333 37 H 3.893444 4.632059 7.088371 3.854928 5.911120 38 H 5.145236 4.566425 6.340698 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331751 3.833088 40 H 6.972798 2.577337 2.611558 5.841825 5.044202 41 H 8.346998 5.199734 2.600997 4.762140 5.369353 42 H 5.780653 3.092728 5.749151 4.832918 2.128638 43 H 2.449417 6.824760 11.106477 6.073588 6.613245 44 H 7.958344 6.126003 6.627468 4.578679 3.128731 45 H 4.435367 8.713593 12.651218 6.959363 8.009042 46 H 4.893289 7.393040 10.047435 3.846392 5.986201 47 H 6.780830 10.862112 14.484284 8.413343 9.692283 48 H 7.109436 9.856189 12.292654 6.110771 8.122939 6 7 8 9 10 6 N 0.000000 7 N 5.116968 0.000000 8 N 6.985035 2.255330 0.000000 9 N 7.602955 10.708579 12.824544 0.000000 10 C 3.191120 2.945122 4.383067 10.307867 0.000000 11 C 2.483664 4.439019 5.825762 10.025289 1.556553 12 C 3.571658 2.419601 3.596771 10.384720 1.549791 13 C 4.631377 3.311418 4.125778 11.733295 1.531780 14 C 3.005311 5.365015 6.865207 10.069482 2.546771 15 C 1.297557 4.891396 6.464120 8.861604 2.529175 16 C 5.501058 4.152139 4.297598 12.858755 2.570172 17 C 5.440751 3.592337 4.418367 12.084936 2.544919 18 C 1.375819 5.982472 7.793480 6.859209 4.382315 19 C 6.832177 5.042023 4.744576 14.146501 3.860738 20 C 6.783100 4.579559 4.853635 13.434257 3.840023 21 C 6.065237 2.199277 1.324105 12.360290 3.507253 22 C 2.314948 6.420904 7.942945 7.768041 4.753041 23 C 7.360781 5.196082 4.986793 14.384177 4.326846 24 C 2.448970 6.709115 8.678048 5.391744 5.484660 25 C 6.430829 1.323535 1.353612 11.832523 4.039362 26 C 3.734746 7.909712 9.799006 4.832230 6.781626 27 C 2.827977 6.495333 8.631449 4.832498 5.530225 28 C 4.870161 8.771605 10.742736 3.509812 7.876577 29 C 4.212085 7.515392 9.685210 3.509885 6.823790 30 C 5.063464 8.597870 10.693261 2.592093 7.897522 31 C 6.457866 9.732470 11.845229 1.163531 9.213744 32 H 3.327938 4.925424 5.933477 10.929983 2.141521 33 H 2.999023 2.717505 4.209074 9.417886 2.165549 34 H 4.022430 3.298834 3.917536 11.047826 2.202771 35 H 2.764330 5.292280 7.051375 9.268693 2.819046 36 H 4.039501 5.460164 6.747515 11.021521 2.763135 37 H 3.252204 6.374544 7.830127 10.137903 3.497058 38 H 3.752263 1.945367 4.033807 9.614899 1.929741 39 H 5.198975 3.496368 4.752031 11.357764 2.709138 40 H 7.576607 5.867039 5.273911 15.005168 4.724270 41 H 7.518787 5.168990 5.457154 13.820712 4.711580 42 H 6.402809 3.227060 2.154165 12.972633 3.908191 43 H 3.358825 7.255781 8.682407 7.738194 5.766145 44 H 7.142326 2.102566 2.149661 12.019677 4.873399 45 H 4.093838 8.330776 10.071673 5.636196 7.082032 46 H 2.452248 5.727561 7.916745 5.653465 4.738196 47 H 5.836949 9.732976 11.645754 3.491018 8.861993 48 H 4.845888 7.643957 9.863090 3.491092 7.148429 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486768 17 C 3.560774 3.635429 1.395885 3.611166 4.890499 18 C 3.665163 4.403771 5.861123 4.277689 2.217222 19 C 4.445706 4.370804 2.449854 4.851790 5.829123 20 C 4.740600 4.792196 2.440261 4.674862 6.151835 21 C 4.803708 2.523871 3.402006 5.991538 5.400926 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074266 5.062726 2.795202 5.183459 6.522001 24 C 4.924504 5.527308 6.982489 5.318030 3.578016 25 C 5.570224 3.465677 4.006427 6.469719 6.135866 26 C 6.153942 6.679944 8.288189 6.583038 4.722112 27 C 5.200573 5.762581 6.971107 5.365776 4.115720 28 C 7.344182 7.806670 9.382509 7.655688 5.970252 29 C 6.562180 7.034707 8.236529 6.632470 5.501239 30 C 7.522263 7.964035 9.362689 7.679843 6.298477 31 C 8.895429 9.286737 10.656454 8.982928 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745377 1.088794 2.861092 4.219335 3.076707 35 H 2.163939 4.187557 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703143 3.785983 3.728874 39 H 3.745765 3.881455 2.131143 3.614358 4.907272 40 H 5.161829 5.049957 3.426965 5.636673 6.479467 41 H 5.623756 5.704730 3.426533 5.379608 7.006921 42 H 4.969323 2.862407 3.711433 6.238339 5.568108 43 H 4.949668 5.363950 7.153194 5.830698 3.498211 44 H 6.419493 4.448425 4.798489 7.183215 6.978388 45 H 6.339639 6.866918 8.569958 6.883323 4.849158 46 H 4.546827 5.147741 6.111158 4.615967 3.708905 47 H 8.285534 8.718633 10.374659 8.627657 6.868260 48 H 7.027463 7.462269 8.476171 6.967896 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751628 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439584 4.090589 6.840091 4.147095 4.710092 22 C 6.648417 7.243112 1.373371 8.011243 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232259 9.085486 25 C 4.602661 4.080864 7.279425 5.197970 4.728865 26 C 9.106530 9.076494 2.508204 10.473302 10.449352 27 C 8.053265 7.460670 2.478545 9.350372 8.835404 28 C 10.292850 10.057036 3.777478 11.649384 11.439944 29 C 9.369541 8.619356 3.758526 10.646387 9.979760 30 C 10.413985 9.856068 4.267156 11.731384 11.230697 31 C 11.753566 11.064910 5.695692 13.054033 12.426614 32 H 2.755103 3.856807 4.315359 3.989102 4.830076 33 H 4.123331 4.468719 3.612495 5.446813 5.718653 34 H 2.909210 4.161338 4.713268 4.189207 5.156160 35 H 4.551096 3.809525 4.075133 5.572797 4.968538 36 H 3.362501 2.986335 5.339821 4.149284 3.837071 37 H 4.553005 4.616686 4.323598 5.522059 5.572669 38 H 3.982396 2.866325 4.858343 5.029648 4.178775 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404479 1.084606 42 H 3.347718 4.591190 7.109596 3.980431 5.090108 43 H 7.567209 8.278965 2.219677 8.921791 9.548361 44 H 5.483431 4.605837 7.994867 5.958161 5.140193 45 H 9.245731 9.484183 2.740927 10.617960 10.833675 46 H 7.274383 6.487862 2.665989 8.525298 7.850746 47 H 11.234236 11.094223 4.655314 12.600595 12.476504 48 H 9.696812 8.688759 4.628169 10.915089 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711889 8.834996 0.000000 24 C 7.859890 2.536359 9.745295 0.000000 25 C 2.089800 7.649702 5.229698 8.000068 0.000000 26 C 8.956157 3.029972 11.059051 1.403609 9.169465 27 C 7.982680 3.768177 9.669791 1.403615 7.768140 28 C 10.003112 4.411596 12.148170 2.425137 10.004581 29 C 9.138491 4.951268 10.892313 2.425992 8.732547 30 C 10.088151 5.212568 12.075767 2.799652 9.808535 31 C 11.323457 6.617428 13.335113 4.228213 10.894345 32 H 4.797790 4.233791 4.856988 5.688929 5.924570 33 H 3.247337 3.775204 6.101400 4.630866 3.889928 34 H 2.645799 4.497218 5.139895 5.981278 4.132591 35 H 6.304746 4.871474 5.719497 4.864056 6.452097 36 H 5.961843 5.803191 4.323039 6.375252 6.415448 37 H 6.876156 4.697792 5.948931 5.370473 7.496866 38 H 3.671176 5.579695 5.076070 5.536361 3.129333 39 H 4.554644 7.206487 3.375042 7.309912 4.103668 40 H 4.637375 8.530622 2.164082 9.965335 5.932471 41 H 5.520202 9.390013 2.146713 9.746083 5.204376 42 H 1.080769 6.922280 4.803371 8.247410 3.149698 43 H 7.584219 1.081200 9.807876 2.945856 8.443368 44 H 3.135141 8.478646 5.778263 8.578722 1.081214 45 H 9.135273 2.738692 11.322553 2.164547 9.573076 46 H 7.324545 4.028946 8.748521 2.148134 7.000778 47 H 10.886043 5.076700 13.148450 3.409854 10.946975 48 H 9.440716 5.892825 11.027253 3.411061 8.805898 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810346 6.134354 8.076458 7.512716 8.386275 33 H 5.731534 4.910484 6.825353 6.149708 7.007703 34 H 7.024383 6.427534 8.244150 7.740380 8.562624 35 H 6.187669 4.660775 7.125538 5.841403 6.979684 36 H 7.661087 6.340309 8.715449 7.574333 8.680301 37 H 6.510410 5.573917 7.606952 6.818183 7.743871 38 H 6.874748 5.163494 7.721815 6.239468 7.448168 39 H 8.704011 6.881461 9.575355 7.946202 9.241390 40 H 11.149882 10.190483 12.375362 11.514541 12.545500 41 H 11.133039 9.363880 12.047861 10.426334 11.729279 42 H 9.279017 8.530605 10.407912 9.744368 10.622036 43 H 2.927630 4.311121 4.259504 5.312222 5.292653 44 H 9.750793 8.196434 10.477620 9.042343 10.155601 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322548 3.301125 0.000000 34 H 9.925554 2.578088 1.778482 0.000000 35 H 8.218951 3.061666 4.289297 4.727586 0.000000 36 H 9.955214 2.501238 4.743043 4.520136 1.775669 37 H 9.049749 2.483912 4.905943 4.855760 1.774303 38 H 8.613327 4.033232 2.566554 3.473928 3.486811 39 H 10.381137 4.310104 4.507687 4.621380 3.490813 40 H 13.895142 4.521075 6.126002 4.662600 6.452911 41 H 12.859397 5.808304 6.570002 6.159628 5.525936 42 H 11.905170 4.726802 3.641128 2.544268 6.711846 43 H 6.626685 5.172363 4.590707 5.262713 5.934190 44 H 11.147079 6.857674 4.779879 5.184206 7.047449 45 H 4.583095 6.842689 5.943371 7.047394 6.647474 46 H 4.597680 5.562938 4.412174 5.915219 3.817490 47 H 2.673675 8.957271 7.720346 9.090141 8.141642 48 H 2.673386 8.041532 6.636280 8.266497 6.066389 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821818 0.000000 39 H 3.133478 4.671955 2.394815 0.000000 40 H 4.961526 6.181011 6.006833 4.954202 0.000000 41 H 4.504961 6.274169 4.731748 2.501129 4.303173 42 H 6.195798 7.016032 4.496749 5.225013 4.233962 43 H 6.849210 5.674942 6.556674 8.261196 9.375899 44 H 7.091621 8.242643 3.648088 4.460366 6.723922 45 H 7.970082 6.712313 7.409549 9.223197 11.207068 46 H 5.513640 4.974560 4.242439 5.853890 9.416086 47 H 9.700355 8.515562 8.757393 10.637764 13.290269 48 H 7.821841 7.237793 6.324299 7.910282 11.839775 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432906 7.586890 0.000000 44 H 5.409550 4.166842 9.274835 0.000000 45 H 11.589674 9.337630 2.281350 10.236766 0.000000 46 H 8.334575 7.935106 4.777517 7.400558 4.298856 47 H 13.105029 11.246255 4.716268 11.429172 2.459481 48 H 10.351816 10.135695 6.332056 8.995358 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937139198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394542614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000003 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 845. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2813 2472. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001252 -0.000001742 -0.000001274 2 9 0.000000849 -0.000001219 0.000001125 3 9 -0.000000607 0.000000891 0.000002685 4 8 -0.000000492 0.000000668 0.000000684 5 7 0.000000145 -0.000000671 0.000002749 6 7 0.000000058 -0.000000186 -0.000001366 7 7 0.000000115 0.000000246 0.000002389 8 7 0.000000466 -0.000000881 0.000004250 9 7 -0.000000834 0.000001199 -0.000003381 10 6 -0.000000088 0.000000037 0.000000499 11 6 0.000000074 -0.000000239 -0.000000708 12 6 0.000000579 -0.000000814 0.000001172 13 6 -0.000000254 0.000000267 0.000001149 14 6 -0.000000379 0.000000567 -0.000001309 15 6 0.000000635 -0.000000553 -0.000001209 16 6 0.000000174 -0.000000310 0.000001092 17 6 -0.000000746 0.000001108 0.000001574 18 6 0.000000341 -0.000000720 -0.000001975 19 6 0.000000232 -0.000000181 0.000001967 20 6 -0.000000918 0.000001359 0.000001978 21 6 0.000000375 -0.000000574 0.000002955 22 6 0.000001135 -0.000001577 -0.000001794 23 6 -0.000000685 0.000000654 0.000002167 24 6 0.000000356 -0.000000296 -0.000002111 25 6 -0.000000509 0.000000434 0.000003757 26 6 0.000000657 -0.000000719 -0.000002721 27 6 -0.000000375 0.000000580 -0.000002104 28 6 0.000000283 -0.000000350 -0.000003115 29 6 -0.000000555 0.000000927 -0.000002155 30 6 -0.000000226 0.000000539 -0.000002909 31 6 -0.000000716 0.000000839 -0.000003020 32 1 0.000000567 -0.000000746 -0.000000572 33 1 0.000000591 -0.000000794 0.000000885 34 1 0.000000939 -0.000001315 0.000001077 35 1 -0.000000748 0.000001054 -0.000001284 36 1 -0.000000549 0.000000846 -0.000000859 37 1 -0.000000227 0.000000369 -0.000002069 38 1 -0.000000649 0.000000859 0.000001267 39 1 -0.000001176 0.000001613 0.000001332 40 1 0.000000432 -0.000000683 0.000001968 41 1 -0.000001482 0.000002006 0.000002230 42 1 0.000001128 -0.000001466 0.000002949 43 1 0.000001530 -0.000002120 -0.000002182 44 1 -0.000000536 0.000000699 0.000004201 45 1 0.000001065 -0.000001379 -0.000003042 46 1 -0.000000648 0.000000896 -0.000001413 47 1 0.000000573 -0.000000722 -0.000003544 48 1 -0.000001150 0.000001601 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004250 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000070 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 18 19 90 DE= 3.46D-11 DEPred=-2.31D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00070 0.00229 0.00359 0.00421 0.00645 Eigenvalues --- 0.00692 0.01013 0.01249 0.01470 0.01547 Eigenvalues --- 0.01819 0.01910 0.01926 0.02049 0.02063 Eigenvalues --- 0.02123 0.02129 0.02164 0.02170 0.02179 Eigenvalues --- 0.02186 0.02197 0.02205 0.02222 0.02235 Eigenvalues --- 0.02245 0.02256 0.02270 0.02278 0.02438 Eigenvalues --- 0.02488 0.02512 0.02782 0.03373 0.04084 Eigenvalues --- 0.04907 0.05203 0.05448 0.05630 0.05662 Eigenvalues --- 0.05681 0.05946 0.06243 0.06711 0.06927 Eigenvalues --- 0.07833 0.08533 0.08720 0.09211 0.12547 Eigenvalues --- 0.14206 0.14821 0.15679 0.15972 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16082 0.16121 0.16253 0.16353 0.17229 Eigenvalues --- 0.17787 0.20384 0.20796 0.21786 0.22090 Eigenvalues --- 0.22516 0.22778 0.23247 0.23988 0.24248 Eigenvalues --- 0.24537 0.24767 0.24972 0.25002 0.25258 Eigenvalues --- 0.25367 0.25876 0.26138 0.26523 0.27469 Eigenvalues --- 0.28077 0.28714 0.30897 0.32183 0.32298 Eigenvalues --- 0.33060 0.33716 0.34245 0.34453 0.34465 Eigenvalues --- 0.34582 0.34685 0.34899 0.35285 0.35341 Eigenvalues --- 0.35378 0.35411 0.35470 0.35551 0.35579 Eigenvalues --- 0.35703 0.35926 0.35981 0.36243 0.36341 Eigenvalues --- 0.37420 0.41212 0.42037 0.42359 0.42531 Eigenvalues --- 0.43337 0.44743 0.45074 0.45788 0.46112 Eigenvalues --- 0.46580 0.46916 0.47347 0.47531 0.47824 Eigenvalues --- 0.49160 0.49601 0.49779 0.50071 0.52449 Eigenvalues --- 0.53560 0.54242 0.55872 0.56950 0.61584 Eigenvalues --- 0.63300 0.67384 1.26701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.18258005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36117 0.63883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 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-0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.712381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633114 2.627137 2 9 0 -3.562617 -1.017892 1.751498 3 9 0 -6.953653 -0.906179 -1.480709 4 8 0 -0.769904 0.275565 -1.203624 5 7 0 -2.138751 1.986177 0.764004 6 7 0 1.556316 -1.068444 0.257634 7 7 0 -1.855261 2.696688 -0.349352 8 7 0 -3.726393 3.486124 0.631551 9 7 0 8.613575 0.928081 -1.745839 10 6 0 -1.497814 -0.216161 -0.101788 11 6 0 -0.873092 -1.582561 0.305068 12 6 0 -1.381777 0.793726 1.068047 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802276 -2.536240 -0.888875 15 6 0 0.489299 -1.406000 0.914279 16 6 0 -3.934333 -0.803309 0.467786 17 6 0 -3.417788 -0.208291 -1.772192 18 6 0 2.655891 -0.964234 1.077971 19 6 0 -5.274495 -0.973799 0.158910 20 6 0 -4.752355 -0.368202 -2.134182 21 6 0 -3.260881 2.458871 1.325311 22 6 0 2.411825 -1.233722 2.402342 23 6 0 -5.660371 -0.748564 -1.155952 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836154 3.584629 -0.383355 26 6 0 5.139552 -0.645104 1.221769 27 6 0 3.982853 -0.109178 -0.832849 28 6 0 6.342447 -0.258807 0.652506 29 6 0 5.180369 0.278278 -1.413954 30 6 0 6.367816 0.206427 -0.671255 31 6 0 7.605538 0.603988 -1.263520 32 1 0 -1.531102 -2.008903 1.069144 33 1 0 -0.331258 1.063731 1.198453 34 1 0 -1.765297 0.383507 2.000841 35 1 0 -0.133749 -2.135232 -1.652114 36 1 0 -1.794005 -2.674809 -1.327445 37 1 0 -0.424508 -3.511283 -0.570405 38 1 0 -0.985365 1.225231 -1.278090 39 1 0 -2.686363 0.082971 -2.517839 40 1 0 -5.988726 -1.269233 0.918737 41 1 0 -5.088817 -0.202961 -3.151953 42 1 0 -3.686960 2.035988 2.224026 43 1 0 3.095115 -1.209371 3.239906 44 1 0 -2.900663 4.328063 -1.165767 45 1 0 5.137207 -1.017620 2.241117 46 1 0 3.057382 -0.055831 -1.396115 47 1 0 7.264099 -0.319591 1.222231 48 1 0 5.204010 0.638177 -2.437611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545739 4.266734 6.301749 0.000000 5 N 4.998343 3.467993 6.048780 2.944741 0.000000 6 N 2.562173 5.332697 8.687217 3.058257 4.820855 7 N 5.869874 4.596383 6.344621 2.787404 1.350834 8 N 7.094532 4.644057 5.845440 4.734595 2.188148 9 N 9.345255 12.817091 15.677161 9.421754 11.091951 10 C 3.815811 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593747 2.916355 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952739 4.110527 6.391151 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983080 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233198 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255106 9.944523 4.298703 5.638447 19 C 6.554624 2.338548 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883932 3.515759 5.730084 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040271 5.810305 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623689 11.078774 5.079777 6.603567 25 C 7.016610 5.125285 6.190746 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453823 7.752863 27 C 4.966829 8.027374 10.984630 4.782698 6.664420 28 C 6.077177 9.994713 13.481690 7.369960 8.774002 29 C 6.285542 9.388288 12.191878 5.953990 7.824956 30 C 6.759533 10.294765 13.392335 7.157880 8.808471 31 C 8.184087 11.681118 14.638914 8.382093 10.048505 32 H 2.797450 2.361093 6.092766 3.311147 4.052532 33 H 3.241724 3.883387 7.410436 2.565851 2.075255 34 H 3.293170 2.292695 6.379931 3.357240 2.058589 35 H 4.400685 4.958846 6.931885 2.533333 5.181088 36 H 4.822419 3.918322 5.456511 3.125511 5.120332 37 H 3.893455 4.632057 7.088367 3.854929 5.911120 38 H 5.145225 4.566424 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833088 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780642 3.092722 5.749147 4.832918 2.128638 43 H 2.449416 6.824765 11.106479 6.073579 6.613242 44 H 7.958330 6.125999 6.627458 4.578680 3.128731 45 H 4.435366 8.713591 12.651217 6.959348 8.009009 46 H 4.893292 7.393066 10.047441 3.846427 5.986294 47 H 6.780830 10.862114 14.484282 8.413333 9.692271 48 H 7.109438 9.856214 12.292659 6.110799 8.123028 6 7 8 9 10 6 N 0.000000 7 N 5.116983 0.000000 8 N 6.985050 2.255330 0.000000 9 N 7.602954 10.708626 12.824600 0.000000 10 C 3.191126 2.945122 4.383066 10.307879 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571672 2.419601 3.596771 10.384752 1.549791 13 C 4.631380 3.311416 4.125773 11.733303 1.531780 14 C 3.005305 5.365016 6.865204 10.069466 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152136 4.297591 12.858765 2.570172 17 C 5.440751 3.592334 4.418361 12.084938 2.544919 18 C 1.375819 5.982482 7.793492 6.859209 4.382318 19 C 6.832180 5.042020 4.744567 14.146508 3.860738 20 C 6.783100 4.579555 4.853628 13.434256 3.840023 21 C 6.065252 2.199277 1.324105 12.360339 3.507252 22 C 2.314948 6.420901 7.942944 7.768043 4.753038 23 C 7.360782 5.196078 4.986784 14.384180 4.326846 24 C 2.448970 6.709136 8.678073 5.391745 5.484666 25 C 6.430844 1.323535 1.353612 11.832578 4.039361 26 C 3.734749 7.909703 9.798999 4.832229 6.781624 27 C 2.827973 6.495401 8.631520 4.832498 5.530245 28 C 4.870163 8.771608 10.742742 3.509812 7.876578 29 C 4.212082 7.515463 9.685287 3.509885 6.823810 30 C 5.063464 8.597908 10.693305 2.592093 7.897532 31 C 6.457866 9.732513 11.845280 1.163531 9.213755 32 H 3.327937 4.925423 5.933474 10.929981 2.141521 33 H 2.999041 2.717505 4.209075 9.417924 2.165549 34 H 4.022443 3.298834 3.917536 11.047857 2.202771 35 H 2.764325 5.292282 7.051373 9.268676 2.819046 36 H 4.039496 5.460165 6.747510 11.021505 2.763135 37 H 3.252194 6.374544 7.830124 10.137876 3.497058 38 H 3.752271 1.945369 4.033808 9.614922 1.929741 39 H 5.198974 3.496367 4.752028 11.357763 2.709138 40 H 7.576611 5.867036 5.273902 15.005177 4.724269 41 H 7.518786 5.168987 5.457147 13.820708 4.711580 42 H 6.402823 3.227060 2.154165 12.972680 3.908190 43 H 3.358825 7.255777 8.682405 7.738200 5.766141 44 H 7.142341 2.102566 2.149661 12.019735 4.873398 45 H 4.093845 8.330740 10.071634 5.636195 7.082023 46 H 2.452238 5.727665 7.916849 5.653465 4.738228 47 H 5.836952 9.732961 11.645741 3.491018 8.861988 48 H 4.845882 7.644057 9.863197 3.491092 7.148455 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486771 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403781 5.861125 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851786 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803707 2.523871 3.402002 5.991535 5.400928 22 C 3.912917 4.503588 6.154381 4.781119 2.437235 23 C 5.074266 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527326 6.982494 5.318023 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153945 6.679940 8.288187 6.583048 4.722115 27 C 5.200569 5.762630 6.971120 5.365746 4.115718 28 C 7.344184 7.806673 9.382509 7.655692 5.970254 29 C 6.562175 7.034756 8.236542 6.632440 5.501237 30 C 7.522262 7.964063 9.362696 7.679830 6.298477 31 C 8.895427 9.286767 10.656461 8.982913 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076711 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881456 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479470 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568110 43 H 4.949668 5.363948 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978389 45 H 6.339648 6.866893 8.569952 6.883350 4.849164 46 H 4.546818 5.147814 6.111178 4.615916 3.708899 47 H 8.285538 8.718625 10.374656 8.627670 6.868263 48 H 7.027456 7.462334 8.476189 6.967853 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090586 6.840103 4.147089 4.710088 22 C 6.648419 7.243109 1.373371 8.011246 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880784 7.709656 1.467740 9.232263 9.085485 25 C 4.602655 4.080858 7.279435 5.197963 4.728858 26 C 9.106531 9.076491 2.508205 10.473303 10.449349 27 C 8.053279 7.460676 2.478545 9.350383 8.835408 28 C 10.292853 10.057033 3.777479 11.649386 11.439940 29 C 9.369556 8.619362 3.758526 10.646398 9.979763 30 C 10.413993 9.856070 4.267157 11.731390 11.230697 31 C 11.753575 11.064912 5.695692 13.054040 12.426614 32 H 2.755106 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612508 5.446813 5.718652 34 H 2.909211 4.161338 4.713278 4.189208 5.156161 35 H 4.551091 3.809519 4.075131 5.572791 4.968531 36 H 3.362495 2.986333 5.339819 4.149277 3.837068 37 H 4.553003 4.616685 4.323593 5.522056 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178772 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404480 1.084606 42 H 3.347713 4.591188 7.109608 3.980426 5.090106 43 H 7.567211 8.278962 2.219678 8.921794 9.548360 44 H 5.483425 4.605831 7.994877 5.958153 5.140185 45 H 9.245727 9.484177 2.740928 10.617959 10.833671 46 H 7.274403 6.487875 2.665989 8.525312 7.850753 47 H 11.234235 11.094218 4.655315 12.600594 12.476499 48 H 9.696831 8.688769 4.628170 10.915102 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711884 8.834997 0.000000 24 C 7.859913 2.536360 9.745297 0.000000 25 C 2.089800 7.649699 5.229691 8.000091 0.000000 26 C 8.956152 3.029970 11.059050 1.403609 9.169457 27 C 7.982745 3.768181 9.669797 1.403615 7.768212 28 C 10.003118 4.411596 12.148170 2.425137 10.004586 29 C 9.138559 4.951273 10.892319 2.425992 8.732624 30 C 10.088191 5.212571 12.075770 2.799652 9.808578 31 C 11.323502 6.617430 13.335115 4.228213 10.894395 32 H 4.797787 4.233792 4.856991 5.688928 5.924569 33 H 3.247338 3.775201 6.101400 4.630888 3.889929 34 H 2.645799 4.497219 5.139896 5.981296 4.132591 35 H 6.304744 4.871476 5.719491 4.864049 6.452097 36 H 5.961838 5.803192 4.323033 6.375246 6.415446 37 H 6.876153 4.697795 5.948928 5.370461 7.496865 38 H 3.671177 5.579688 5.076068 5.536370 3.129334 39 H 4.554643 7.206482 3.375042 7.309910 4.103665 40 H 4.637369 8.530627 2.164082 9.965341 5.932464 41 H 5.520199 9.390010 2.146713 9.746080 5.204370 42 H 1.080769 6.922281 4.803367 8.247432 3.149698 43 H 7.584218 1.081200 9.807877 2.945859 8.443365 44 H 3.135141 8.478643 5.778255 8.578745 1.081214 45 H 9.135238 2.738686 11.322551 2.164548 9.573037 46 H 7.324640 4.028951 8.748530 2.148133 7.000886 47 H 10.886031 5.076698 13.148448 3.409854 10.946960 48 H 9.440810 5.892831 11.027261 3.411061 8.806008 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512711 8.386274 33 H 5.731529 4.910546 6.825358 6.149768 7.007737 34 H 7.024381 6.427579 8.244155 7.740425 8.562650 35 H 6.187680 4.660741 7.125543 5.841370 6.979671 36 H 7.661096 6.340282 8.715453 7.574305 8.680289 37 H 6.510424 5.573870 7.606956 6.818137 7.743849 38 H 6.874740 5.163533 7.721813 6.239507 7.448186 39 H 8.704005 6.881465 9.575350 7.946206 9.241389 40 H 11.149885 10.190494 12.375366 11.514553 12.545508 41 H 11.133035 9.363880 12.047856 10.426333 11.729276 42 H 9.279013 8.530666 10.407919 9.744433 10.622075 43 H 2.927626 4.311129 4.259504 5.312231 5.292658 44 H 9.750784 8.196508 10.477623 9.042424 10.155646 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322584 3.301125 0.000000 34 H 9.925583 2.578087 1.778482 0.000000 35 H 8.218936 3.061666 4.289301 4.727587 0.000000 36 H 9.955200 2.501237 4.743044 4.520134 1.775669 37 H 9.049723 2.483912 4.905945 4.855760 1.774302 38 H 8.613348 4.033232 2.566555 3.473929 3.486812 39 H 10.381137 4.310106 4.507686 4.621380 3.490809 40 H 13.895151 4.521078 6.126002 4.662602 6.452905 41 H 12.859394 5.808307 6.570001 6.159629 5.525929 42 H 11.905213 4.726798 3.641129 2.544267 6.711844 43 H 6.626690 5.172364 4.590703 5.262713 5.934193 44 H 11.147132 6.857672 4.779879 5.184206 7.047449 45 H 4.583094 6.842698 5.943339 7.047371 6.647502 46 H 4.597680 5.562930 4.412266 5.915282 3.817429 47 H 2.673675 8.957275 7.720336 9.090135 8.141656 48 H 2.673386 8.041524 6.636358 8.266556 6.066340 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671954 2.394813 0.000000 40 H 4.961519 6.181008 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195792 7.016028 4.496750 5.225012 4.233957 43 H 6.849211 5.674946 6.556667 8.261190 9.375904 44 H 7.091618 8.242642 3.648089 4.460362 6.723914 45 H 7.970107 6.712352 7.409526 9.223189 11.207068 46 H 5.513594 4.974485 4.242506 5.853900 9.416101 47 H 9.700368 8.515580 8.757381 10.637757 13.290270 48 H 7.821800 7.237727 6.324356 7.910290 11.839790 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432904 7.586891 0.000000 44 H 5.409541 4.166842 9.274831 0.000000 45 H 11.589670 9.337598 2.281334 10.236725 0.000000 46 H 8.334578 7.935193 4.777527 7.400669 4.298856 47 H 13.105023 11.246245 4.716264 11.429156 2.459480 48 H 10.351816 10.135782 6.332067 8.995475 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932850356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390253734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2425 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3344 2804. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001227 -0.000001725 -0.000001468 2 9 0.000000825 -0.000001193 0.000000985 3 9 -0.000000661 0.000000886 0.000002680 4 8 -0.000000553 0.000000777 0.000000521 5 7 0.000000534 -0.000000565 0.000002143 6 7 0.000000193 -0.000000149 -0.000001367 7 7 -0.000000319 0.000000221 0.000002754 8 7 0.000000221 -0.000000261 0.000003900 9 7 -0.000000746 0.000001244 -0.000003409 10 6 0.000000021 0.000000054 0.000000631 11 6 0.000000220 -0.000000202 -0.000000582 12 6 0.000000488 -0.000000680 0.000001209 13 6 -0.000000150 0.000000265 0.000001123 14 6 -0.000000375 0.000000541 -0.000001253 15 6 0.000000342 -0.000000651 -0.000001056 16 6 0.000000208 -0.000000403 0.000001503 17 6 -0.000000882 0.000001122 0.000001377 18 6 0.000000606 -0.000000697 -0.000001779 19 6 0.000000059 -0.000000167 0.000001814 20 6 -0.000001021 0.000001320 0.000002024 21 6 0.000000632 -0.000000991 0.000003203 22 6 0.000001166 -0.000001545 -0.000001985 23 6 -0.000000476 0.000000707 0.000002126 24 6 0.000000167 -0.000000306 -0.000002209 25 6 -0.000000143 0.000000100 0.000003741 26 6 0.000000595 -0.000000767 -0.000002804 27 6 -0.000000354 0.000000583 -0.000001888 28 6 0.000000337 -0.000000372 -0.000003141 29 6 -0.000000640 0.000000966 -0.000002160 30 6 -0.000000252 0.000000512 -0.000002829 31 6 -0.000000743 0.000000836 -0.000003042 32 1 0.000000522 -0.000000728 -0.000000575 33 1 0.000000537 -0.000000815 0.000000879 34 1 0.000000926 -0.000001362 0.000001109 35 1 -0.000000731 0.000001075 -0.000001319 36 1 -0.000000597 0.000000835 -0.000000896 37 1 -0.000000221 0.000000353 -0.000002076 38 1 -0.000000600 0.000000802 0.000001300 39 1 -0.000001144 0.000001606 0.000001337 40 1 0.000000456 -0.000000676 0.000001996 41 1 -0.000001444 0.000001995 0.000002283 42 1 0.000000968 -0.000001540 0.000003172 43 1 0.000001532 -0.000002102 -0.000002215 44 1 -0.000000588 0.000000712 0.000004231 45 1 0.000001066 -0.000001456 -0.000003021 46 1 -0.000000633 0.000000950 -0.000001430 47 1 0.000000570 -0.000000761 -0.000003567 48 1 -0.000001143 0.000001652 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000036 Search for a local minimum. Step number 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 18 19 91 DE= -5.96D-11 DEPred=-4.71D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00261 0.00337 0.00358 0.00619 Eigenvalues --- 0.00691 0.00992 0.01168 0.01474 0.01545 Eigenvalues --- 0.01818 0.01909 0.01922 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02160 0.02169 0.02176 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02231 Eigenvalues --- 0.02245 0.02257 0.02268 0.02278 0.02435 Eigenvalues --- 0.02479 0.02510 0.02780 0.03393 0.04060 Eigenvalues --- 0.04900 0.05127 0.05408 0.05617 0.05661 Eigenvalues --- 0.05682 0.05942 0.06241 0.06696 0.06959 Eigenvalues --- 0.07827 0.08443 0.08725 0.09185 0.12316 Eigenvalues --- 0.13457 0.14629 0.15457 0.15962 0.15993 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16025 Eigenvalues --- 0.16067 0.16110 0.16203 0.16348 0.17221 Eigenvalues --- 0.17730 0.20390 0.20714 0.21516 0.21950 Eigenvalues --- 0.22430 0.22753 0.23077 0.23900 0.24216 Eigenvalues --- 0.24433 0.24790 0.24954 0.25004 0.25282 Eigenvalues --- 0.25324 0.25816 0.26107 0.26405 0.27403 Eigenvalues --- 0.28079 0.28705 0.30843 0.31874 0.32141 Eigenvalues --- 0.32969 0.33585 0.34249 0.34412 0.34453 Eigenvalues --- 0.34573 0.34605 0.34913 0.35089 0.35337 Eigenvalues --- 0.35362 0.35385 0.35464 0.35536 0.35553 Eigenvalues --- 0.35711 0.35912 0.35969 0.36220 0.36276 Eigenvalues --- 0.37332 0.40786 0.41871 0.42357 0.42419 Eigenvalues --- 0.43320 0.44582 0.44998 0.45205 0.45738 Eigenvalues --- 0.46366 0.46580 0.47043 0.47447 0.47795 Eigenvalues --- 0.48569 0.49320 0.49668 0.49866 0.52495 Eigenvalues --- 0.53313 0.53854 0.55171 0.56581 0.61177 Eigenvalues --- 0.63227 0.67076 1.26419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.06951079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69930 0.30070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 0.00000 -0.00000 2.77363 R34 2.62427 0.00000 -0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 -0.00000 0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 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1.92666 A55 2.14138 0.00000 0.00000 -0.00000 0.00000 2.14138 A56 2.21511 0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 0.00000 -0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 -0.00000 0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 -0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 -0.00000 0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 -0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 -0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 -0.00000 0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 -0.00000 0.00000 2.07374 A74 2.10086 -0.00000 -0.00000 0.00000 0.00000 2.10086 A75 2.08933 -0.00000 -0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 -0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 -0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 -0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 -0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 -0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 -0.00000 0.00000 -0.00000 3.12621 D5 -2.85307 -0.00000 0.00000 -0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.000482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633120 2.627137 2 9 0 -3.562616 -1.017887 1.751501 3 9 0 -6.953655 -0.906178 -1.480703 4 8 0 -0.769904 0.275558 -1.203628 5 7 0 -2.138746 1.986178 0.763997 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855256 2.696685 -0.349361 8 7 0 -3.726386 3.486127 0.631541 9 7 0 8.613570 0.928094 -1.745834 10 6 0 -1.497814 -0.216163 -0.101790 11 6 0 -0.873093 -1.582563 0.305070 12 6 0 -1.381774 0.793727 1.068043 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802278 -2.536245 -0.888871 15 6 0 0.489298 -1.406003 0.914281 16 6 0 -3.934333 -0.803306 0.467788 17 6 0 -3.417790 -0.208296 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274496 -0.973795 0.158914 20 6 0 -4.752357 -0.368207 -2.134179 21 6 0 -3.260876 2.458875 1.325304 22 6 0 2.411825 -1.233728 2.402342 23 6 0 -5.660372 -0.748564 -1.155948 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836148 3.584628 -0.383366 26 6 0 5.139553 -0.645122 1.221764 27 6 0 3.982848 -0.109158 -0.832841 28 6 0 6.342448 -0.258821 0.652502 29 6 0 5.180364 0.278302 -1.413945 30 6 0 6.367813 0.206433 -0.671252 31 6 0 7.605534 0.603999 -1.263516 32 1 0 -1.531104 -2.008903 1.069147 33 1 0 -0.331255 1.063730 1.198447 34 1 0 -1.765294 0.383511 2.000838 35 1 0 -0.133750 -2.135240 -1.652111 36 1 0 -1.794007 -2.674814 -1.327441 37 1 0 -0.424511 -3.511287 -0.570399 38 1 0 -0.985364 1.225224 -1.278096 39 1 0 -2.686365 0.082963 -2.517840 40 1 0 -5.988726 -1.269226 0.918744 41 1 0 -5.088820 -0.202968 -3.151951 42 1 0 -3.686954 2.035996 2.224020 43 1 0 3.095116 -1.209376 3.239905 44 1 0 -2.900656 4.328060 -1.165780 45 1 0 5.137211 -1.017655 2.241106 46 1 0 3.057375 -0.055798 -1.396103 47 1 0 7.264101 -0.319619 1.222221 48 1 0 5.204002 0.638218 -2.437596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545743 4.266735 6.301749 0.000000 5 N 4.998348 3.467993 6.048780 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820851 7 N 5.869879 4.596384 6.344621 2.787404 1.350834 8 N 7.094537 4.644058 5.845441 4.734595 2.188148 9 N 9.345254 12.817086 15.677160 9.421751 11.091939 10 C 3.815814 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593752 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952737 4.110528 6.391152 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255105 9.944523 4.298704 5.638445 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883936 3.515759 5.730085 4.167410 1.340777 22 C 1.712540 6.013661 10.143842 5.040274 5.810307 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623686 11.078773 5.079776 6.603561 25 C 7.016615 5.125286 6.190747 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453825 7.752866 27 C 4.966829 8.027368 10.984628 4.782692 6.664401 28 C 6.077177 9.994712 13.481690 7.369962 8.774002 29 C 6.285541 9.388282 12.191876 5.953984 7.824937 30 C 6.759532 10.294761 13.392334 7.157878 8.808461 31 C 8.184086 11.681113 14.638913 8.382090 10.048494 32 H 2.797450 2.361093 6.092765 3.311147 4.052532 33 H 3.241730 3.883386 7.410436 2.565852 2.075255 34 H 3.293174 2.292695 6.379931 3.357240 2.058589 35 H 4.400683 4.958848 6.931888 2.533333 5.181088 36 H 4.822417 3.918325 5.456512 3.125509 5.120332 37 H 3.893451 4.632058 7.088368 3.854929 5.911120 38 H 5.145229 4.566424 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833088 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780647 3.092723 5.749147 4.832918 2.128638 43 H 2.449417 6.824765 11.106478 6.073582 6.613245 44 H 7.958336 6.125999 6.627460 4.578680 3.128731 45 H 4.435366 8.713592 12.651218 6.959353 8.009020 46 H 4.893291 7.393058 10.047439 3.846416 5.986266 47 H 6.780830 10.862114 14.484282 8.413336 9.692276 48 H 7.109438 9.856206 12.292657 6.110790 8.123001 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985046 2.255330 0.000000 9 N 7.602954 10.708613 12.824585 0.000000 10 C 3.191124 2.945122 4.383066 10.307875 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571668 2.419602 3.596771 10.384742 1.549791 13 C 4.631379 3.311417 4.125773 11.733300 1.531780 14 C 3.005307 5.365016 6.865204 10.069470 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152136 4.297592 12.858762 2.570172 17 C 5.440751 3.592335 4.418362 12.084937 2.544919 18 C 1.375819 5.982480 7.793490 6.859209 4.382317 19 C 6.832179 5.042020 4.744568 14.146506 3.860738 20 C 6.783100 4.579556 4.853629 13.434256 3.840023 21 C 6.065248 2.199277 1.324105 12.360325 3.507252 22 C 2.314948 6.420903 7.942946 7.768042 4.753039 23 C 7.360782 5.196078 4.986785 14.384178 4.326846 24 C 2.448970 6.709131 8.678067 5.391744 5.484664 25 C 6.430840 1.323535 1.353612 11.832562 4.039361 26 C 3.734748 7.909707 9.799003 4.832229 6.781625 27 C 2.827974 6.495381 8.631500 4.832498 5.530239 28 C 4.870163 8.771608 10.742742 3.509812 7.876578 29 C 4.212083 7.515442 9.685264 3.509884 6.823804 30 C 5.063464 8.597898 10.693293 2.592093 7.897529 31 C 6.457865 9.732501 11.845266 1.163531 9.213751 32 H 3.327937 4.925424 5.933474 10.929981 2.141521 33 H 2.999036 2.717505 4.209075 9.417913 2.165549 34 H 4.022439 3.298834 3.917536 11.047848 2.202771 35 H 2.764326 5.292281 7.051374 9.268680 2.819046 36 H 4.039498 5.460164 6.747510 11.021509 2.763135 37 H 3.252197 6.374544 7.830124 10.137883 3.497058 38 H 3.752269 1.945369 4.033807 9.614916 1.929741 39 H 5.198974 3.496367 4.752028 11.357763 2.709138 40 H 7.576610 5.867036 5.273903 15.005174 4.724270 41 H 7.518786 5.168988 5.457148 13.820708 4.711580 42 H 6.402819 3.227060 2.154165 12.972667 3.908190 43 H 3.358825 7.255780 8.682408 7.738198 5.766143 44 H 7.142337 2.102566 2.149661 12.019719 4.873398 45 H 4.093843 8.330752 10.071648 5.636196 7.082026 46 H 2.452241 5.727633 7.916817 5.653464 4.738218 47 H 5.836951 9.732967 11.645747 3.491018 8.861990 48 H 4.845884 7.644027 9.863165 3.491092 7.148447 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803707 2.523871 3.402003 5.991535 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527321 6.982492 5.318025 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153944 6.679942 8.288188 6.583044 4.722114 27 C 5.200570 5.762615 6.971116 5.365754 4.115718 28 C 7.344183 7.806673 9.382509 7.655690 5.970253 29 C 6.562177 7.034741 8.236538 6.632448 5.501238 30 C 7.522262 7.964055 9.362694 7.679834 6.298477 31 C 8.895427 9.286758 10.656458 8.982917 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088794 2.861093 4.219335 3.076710 35 H 2.163940 4.187559 3.522358 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745764 3.881456 2.131143 3.614357 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969321 2.862406 3.711431 6.238336 5.568110 43 H 4.949668 5.363950 7.153193 5.830699 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978389 45 H 6.339645 6.866902 8.569955 6.883341 4.849162 46 H 4.546820 5.147791 6.111171 4.615931 3.708901 47 H 8.285537 8.718628 10.374657 8.627666 6.868262 48 H 7.027458 7.462315 8.476183 6.967866 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090587 6.840101 4.147090 4.710088 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370386 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232262 9.085485 25 C 4.602656 4.080859 7.279433 5.197964 4.728859 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053275 7.460674 2.478545 9.350379 8.835406 28 C 10.292853 10.057034 3.777479 11.649386 11.439941 29 C 9.369551 8.619360 3.758526 10.646394 9.979762 30 C 10.413991 9.856069 4.267157 11.731388 11.230697 31 C 11.753572 11.064911 5.695692 13.054038 12.426613 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468719 3.612505 5.446813 5.718653 34 H 2.909211 4.161338 4.713276 4.189208 5.156161 35 H 4.551093 3.809521 4.075131 5.572794 4.968533 36 H 3.362497 2.986333 5.339819 4.149279 3.837069 37 H 4.553004 4.616685 4.323594 5.522057 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347713 4.591188 7.109605 3.980426 5.090106 43 H 7.567211 8.278963 2.219678 8.921794 9.548361 44 H 5.483425 4.605832 7.994875 5.958154 5.140186 45 H 9.245729 9.484179 2.740928 10.617960 10.833672 46 H 7.274397 6.487870 2.665989 8.525308 7.850750 47 H 11.234236 11.094219 4.655314 12.600595 12.476500 48 H 9.696825 8.688765 4.628169 10.915098 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859908 2.536360 9.745296 0.000000 25 C 2.089800 7.649701 5.229692 8.000086 0.000000 26 C 8.956155 3.029971 11.059050 1.403609 9.169461 27 C 7.982726 3.768180 9.669795 1.403615 7.768191 28 C 10.003118 4.411596 12.148170 2.425137 10.004586 29 C 9.138539 4.951271 10.892317 2.425992 8.732602 30 C 10.088180 5.212570 12.075769 2.799652 9.808566 31 C 11.323489 6.617429 13.335114 4.228213 10.894381 32 H 4.797788 4.233792 4.856990 5.688928 5.924569 33 H 3.247338 3.775203 6.101400 4.630883 3.889929 34 H 2.645799 4.497219 5.139896 5.981291 4.132591 35 H 6.304744 4.871475 5.719493 4.864051 6.452097 36 H 5.961839 5.803192 4.323035 6.375248 6.415446 37 H 6.876154 4.697794 5.948928 5.370465 7.496865 38 H 3.671176 5.579691 5.076068 5.536368 3.129333 39 H 4.554643 7.206483 3.375042 7.309910 4.103665 40 H 4.637370 8.530626 2.164082 9.965340 5.932465 41 H 5.520199 9.390011 2.146713 9.746081 5.204371 42 H 1.080769 6.922282 4.803367 8.247427 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443368 44 H 3.135141 8.478646 5.778256 8.578739 1.081214 45 H 9.135251 2.738688 11.322552 2.164548 9.573051 46 H 7.324611 4.028949 8.748527 2.148134 7.000854 47 H 10.886037 5.076699 13.148449 3.409854 10.946967 48 H 9.440782 5.892829 11.027258 3.411061 8.805975 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810349 6.134351 8.076459 7.512712 8.386274 33 H 5.731531 4.910528 6.825358 6.149750 7.007727 34 H 7.024382 6.427565 8.244154 7.740411 8.562643 35 H 6.187676 4.660751 7.125541 5.841380 6.979674 36 H 7.661093 6.340290 8.715451 7.574313 8.680292 37 H 6.510419 5.573884 7.606955 6.818151 7.743855 38 H 6.874743 5.163522 7.721815 6.239496 7.448181 39 H 8.704007 6.881463 9.575351 7.946204 9.241389 40 H 11.149884 10.190491 12.375365 11.514549 12.545506 41 H 11.133036 9.363880 12.047858 10.426333 11.729276 42 H 9.279016 8.530648 10.407918 9.744414 10.622064 43 H 2.927627 4.311127 4.259504 5.312228 5.292657 44 H 9.750788 8.196486 10.477624 9.042401 10.155634 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322574 3.301125 0.000000 34 H 9.925575 2.578088 1.778482 0.000000 35 H 8.218939 3.061666 4.289300 4.727587 0.000000 36 H 9.955203 2.501238 4.743044 4.520135 1.775669 37 H 9.049731 2.483911 4.905945 4.855760 1.774302 38 H 8.613342 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310105 4.507687 4.621380 3.490810 40 H 13.895148 4.521077 6.126002 4.662601 6.452907 41 H 12.859394 5.808306 6.570001 6.159629 5.525931 42 H 11.905201 4.726799 3.641129 2.544267 6.711845 43 H 6.626689 5.172364 4.590706 5.262714 5.934191 44 H 11.147117 6.857672 4.779879 5.184206 7.047449 45 H 4.583094 6.842695 5.943350 7.047379 6.647493 46 H 4.597680 5.562932 4.412238 5.915263 3.817447 47 H 2.673674 8.957273 7.720340 9.090138 8.141651 48 H 2.673386 8.041526 6.636335 8.266538 6.066354 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133478 4.671953 2.394813 0.000000 40 H 4.961521 6.181009 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195793 7.016029 4.496750 5.225013 4.233957 43 H 6.849211 5.674944 6.556671 8.261192 9.375903 44 H 7.091618 8.242642 3.648089 4.460363 6.723914 45 H 7.970099 6.712340 7.409535 9.223191 11.207069 46 H 5.513607 4.974508 4.242486 5.853896 9.416096 47 H 9.700363 8.515574 8.757386 10.637759 13.290271 48 H 7.821812 7.237747 6.324339 7.910287 11.839785 41 42 43 44 45 41 H 0.000000 42 H 5.989930 0.000000 43 H 10.432905 7.586893 0.000000 44 H 5.409543 4.166842 9.274834 0.000000 45 H 11.589671 9.337610 2.281339 10.236740 0.000000 46 H 8.334576 7.935167 4.777524 7.400635 4.298856 47 H 13.105024 11.246250 4.716265 11.429163 2.459480 48 H 10.351815 10.135756 6.332063 8.995440 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934011296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391414663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3021 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3347 2942. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001269 -0.000001726 -0.000001384 2 9 0.000000838 -0.000001196 0.000001019 3 9 -0.000000708 0.000000881 0.000002660 4 8 -0.000000559 0.000000783 0.000000574 5 7 0.000000253 -0.000000461 0.000002321 6 7 0.000000099 -0.000000178 -0.000001404 7 7 -0.000000187 0.000000162 0.000002697 8 7 0.000000215 -0.000000471 0.000004100 9 7 -0.000000860 0.000001198 -0.000003350 10 6 -0.000000081 0.000000029 0.000000592 11 6 0.000000162 -0.000000217 -0.000000610 12 6 0.000000503 -0.000000728 0.000001190 13 6 -0.000000236 0.000000251 0.000001130 14 6 -0.000000382 0.000000571 -0.000001248 15 6 0.000000482 -0.000000601 -0.000001154 16 6 0.000000289 -0.000000345 0.000001277 17 6 -0.000000772 0.000001106 0.000001544 18 6 0.000000535 -0.000000687 -0.000001836 19 6 0.000000074 -0.000000175 0.000001839 20 6 -0.000000971 0.000001341 0.000001984 21 6 0.000000689 -0.000000993 0.000003180 22 6 0.000001119 -0.000001576 -0.000001883 23 6 -0.000000494 0.000000682 0.000002214 24 6 0.000000256 -0.000000295 -0.000002183 25 6 -0.000000122 0.000000203 0.000003628 26 6 0.000000571 -0.000000767 -0.000002787 27 6 -0.000000394 0.000000564 -0.000001877 28 6 0.000000291 -0.000000395 -0.000003045 29 6 -0.000000698 0.000000962 -0.000002239 30 6 -0.000000348 0.000000471 -0.000002771 31 6 -0.000000417 0.000000949 -0.000003206 32 1 0.000000531 -0.000000730 -0.000000572 33 1 0.000000551 -0.000000802 0.000000880 34 1 0.000000943 -0.000001339 0.000001096 35 1 -0.000000741 0.000001063 -0.000001307 36 1 -0.000000577 0.000000834 -0.000000890 37 1 -0.000000217 0.000000350 -0.000002080 38 1 -0.000000585 0.000000808 0.000001280 39 1 -0.000001177 0.000001607 0.000001333 40 1 0.000000453 -0.000000678 0.000001988 41 1 -0.000001459 0.000002000 0.000002261 42 1 0.000001026 -0.000001496 0.000003058 43 1 0.000001531 -0.000002103 -0.000002204 44 1 -0.000000589 0.000000741 0.000004205 45 1 0.000001065 -0.000001421 -0.000003033 46 1 -0.000000640 0.000000926 -0.000001440 47 1 0.000000595 -0.000000735 -0.000003559 48 1 -0.000001126 0.000001634 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004205 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000018 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 18 19 92 DE= 4.14D-11 DEPred=-7.00D-12 R=-5.91D+00 Trust test=-5.91D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00235 0.00347 0.00370 0.00640 Eigenvalues --- 0.00689 0.01006 0.01229 0.01480 0.01547 Eigenvalues --- 0.01820 0.01913 0.01926 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02161 0.02170 0.02179 Eigenvalues --- 0.02184 0.02197 0.02205 0.02222 0.02233 Eigenvalues --- 0.02245 0.02257 0.02270 0.02281 0.02435 Eigenvalues --- 0.02474 0.02511 0.02782 0.03389 0.04036 Eigenvalues --- 0.04890 0.05061 0.05430 0.05623 0.05661 Eigenvalues --- 0.05680 0.05956 0.06241 0.06701 0.06927 Eigenvalues --- 0.07786 0.08515 0.08724 0.09210 0.12394 Eigenvalues --- 0.13831 0.14778 0.15561 0.15972 0.16000 Eigenvalues --- 0.16002 0.16005 0.16007 0.16008 0.16024 Eigenvalues --- 0.16075 0.16110 0.16232 0.16346 0.17226 Eigenvalues --- 0.17782 0.20330 0.20888 0.21628 0.21990 Eigenvalues --- 0.22506 0.22750 0.22952 0.23809 0.24210 Eigenvalues --- 0.24430 0.24774 0.24977 0.25004 0.25245 Eigenvalues --- 0.25383 0.25874 0.26150 0.26383 0.27400 Eigenvalues --- 0.28051 0.28685 0.30886 0.32088 0.32278 Eigenvalues --- 0.33004 0.33686 0.34233 0.34453 0.34454 Eigenvalues --- 0.34578 0.34611 0.34903 0.35105 0.35340 Eigenvalues --- 0.35377 0.35396 0.35466 0.35546 0.35562 Eigenvalues --- 0.35700 0.35923 0.35987 0.36202 0.36313 Eigenvalues --- 0.37307 0.41068 0.41903 0.42240 0.42358 Eigenvalues --- 0.43335 0.44737 0.45004 0.45645 0.46021 Eigenvalues --- 0.46572 0.46796 0.47183 0.47475 0.47799 Eigenvalues --- 0.49028 0.49400 0.49804 0.49868 0.52503 Eigenvalues --- 0.53124 0.53812 0.55190 0.56625 0.61333 Eigenvalues --- 0.63282 0.67138 1.26353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.16944323D-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= 1.14220510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 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0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.265318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633107 2.627137 2 9 0 -3.562619 -1.017899 1.751494 3 9 0 -6.953650 -0.906180 -1.480717 4 8 0 -0.769903 0.275572 -1.203619 5 7 0 -2.138756 1.986177 0.764011 6 7 0 1.556318 -1.068443 0.257634 7 7 0 -1.855266 2.696691 -0.349342 8 7 0 -3.726403 3.486119 0.631558 9 7 0 8.613579 0.928065 -1.745846 10 6 0 -1.497815 -0.216158 -0.101786 11 6 0 -0.873090 -1.582558 0.305068 12 6 0 -1.381781 0.793726 1.068053 13 6 0 -2.971742 -0.418637 -0.466324 14 6 0 -0.802273 -2.536234 -0.888877 15 6 0 0.489300 -1.405997 0.914279 16 6 0 -3.934333 -0.803312 0.467782 17 6 0 -3.417786 -0.208285 -1.772193 18 6 0 2.655892 -0.964231 1.077971 19 6 0 -5.274495 -0.973802 0.158904 20 6 0 -4.752352 -0.368198 -2.134184 21 6 0 -3.260890 2.458866 1.325316 22 6 0 2.411825 -1.233716 2.402342 23 6 0 -5.660369 -0.748564 -1.155958 24 6 0 3.943025 -0.572128 0.491622 25 6 0 -2.836161 3.584629 -0.383346 26 6 0 5.139552 -0.645091 1.221772 27 6 0 3.982858 -0.109195 -0.832856 28 6 0 6.342448 -0.258798 0.652508 29 6 0 5.180374 0.278257 -1.413963 30 6 0 6.367819 0.206419 -0.671259 31 6 0 7.605542 0.603977 -1.263526 32 1 0 -1.531100 -2.008903 1.069143 33 1 0 -0.331263 1.063732 1.198461 34 1 0 -1.765302 0.383504 2.000845 35 1 0 -0.133748 -2.135224 -1.652116 36 1 0 -1.794002 -2.674805 -1.327447 37 1 0 -0.424503 -3.511277 -0.570410 38 1 0 -0.985366 1.225238 -1.278083 39 1 0 -2.686360 0.082980 -2.517838 40 1 0 -5.988726 -1.269240 0.918730 41 1 0 -5.088813 -0.202954 -3.151956 42 1 0 -3.686969 2.035980 2.224030 43 1 0 3.095115 -1.209364 3.239906 44 1 0 -2.900671 4.328065 -1.165756 45 1 0 5.137205 -1.017592 2.241126 46 1 0 3.057388 -0.055859 -1.396126 47 1 0 7.264097 -0.319571 1.222236 48 1 0 5.204017 0.638143 -2.437624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545735 4.266734 6.301749 0.000000 5 N 4.998339 3.467993 6.048779 2.944741 0.000000 6 N 2.562173 5.332699 8.687217 3.058257 4.820860 7 N 5.869868 4.596384 6.344620 2.787404 1.350834 8 N 7.094528 4.644056 5.845436 4.734594 2.188148 9 N 9.345256 12.817096 15.677160 9.421756 11.091965 10 C 3.815809 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395710 3.814237 12 C 3.593743 2.916355 6.358587 2.409019 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826787 14 C 3.952741 4.110525 6.391149 2.829552 4.997042 15 C 1.749197 4.155670 7.834751 2.983079 4.293728 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233197 3.618401 3.615847 2.751123 3.589417 18 C 2.536747 6.255109 9.944524 4.298702 5.638451 19 C 6.554625 2.338548 2.347870 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140083 4.557796 21 C 5.883928 3.515758 5.730081 4.167410 1.340777 22 C 1.712540 6.013664 10.143843 5.040268 5.810304 23 C 7.505853 3.595327 1.342717 4.996777 4.854569 24 C 3.975754 7.623692 11.078774 5.079777 6.603574 25 C 7.016605 5.125285 6.190743 3.986494 2.087547 26 C 4.702805 8.726245 12.394238 6.453820 7.752863 27 C 4.966830 8.027380 10.984631 4.782703 6.664438 28 C 6.077177 9.994716 13.481690 7.369959 8.774005 29 C 6.285543 9.388294 12.191878 5.953995 7.824975 30 C 6.759533 10.294770 13.392335 7.157882 8.808483 31 C 8.184088 11.681123 14.638914 8.382095 10.048519 32 H 2.797451 2.361093 6.092768 3.311146 4.052531 33 H 3.241718 3.883387 7.410436 2.565851 2.075255 34 H 3.293167 2.292696 6.379931 3.357240 2.058589 35 H 4.400687 4.958844 6.931882 2.533333 5.181088 36 H 4.822421 3.918319 5.456509 3.125513 5.120332 37 H 3.893459 4.632056 7.088367 3.854929 5.911120 38 H 5.145220 4.566424 6.340695 0.976644 2.465662 39 H 6.426911 4.495215 4.501535 2.331752 3.833087 40 H 6.972803 2.577337 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762141 5.369351 42 H 5.780640 3.092721 5.749144 4.832917 2.128638 43 H 2.449416 6.824768 11.106480 6.073576 6.613241 44 H 7.958325 6.125998 6.627456 4.578680 3.128731 45 H 4.435366 8.713591 12.651217 6.959344 8.009002 46 H 4.893293 7.393073 10.047442 3.846436 5.986320 47 H 6.780829 10.862116 14.484281 8.413331 9.692270 48 H 7.109439 9.856221 12.292659 6.110806 8.123053 6 7 8 9 10 6 N 0.000000 7 N 5.116987 0.000000 8 N 6.985055 2.255330 0.000000 9 N 7.602954 10.708640 12.824619 0.000000 10 C 3.191128 2.945122 4.383065 10.307883 0.000000 11 C 2.483664 4.439019 5.825759 10.025286 1.556553 12 C 3.571677 2.419601 3.596770 10.384763 1.549791 13 C 4.631381 3.311416 4.125770 11.733305 1.531780 14 C 3.005303 5.365016 6.865202 10.069461 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501064 4.152136 4.297589 12.858768 2.570171 17 C 5.440751 3.592334 4.418358 12.084938 2.544919 18 C 1.375819 5.982484 7.793496 6.859210 4.382319 19 C 6.832181 5.042019 4.744564 14.146511 3.860738 20 C 6.783100 4.579554 4.853624 13.434255 3.840023 21 C 6.065257 2.199277 1.324105 12.360356 3.507250 22 C 2.314948 6.420898 7.942944 7.768044 4.753037 23 C 7.360783 5.196077 4.986780 14.384180 4.326845 24 C 2.448970 6.709142 8.678081 5.391745 5.484668 25 C 6.430848 1.323535 1.353612 11.832594 4.039360 26 C 3.734750 7.909702 9.799000 4.832230 6.781624 27 C 2.827971 6.495419 8.631541 4.832498 5.530251 28 C 4.870164 8.771609 10.742746 3.509812 7.876579 29 C 4.212081 7.515482 9.685309 3.509885 6.823816 30 C 5.063464 8.597919 10.693320 2.592093 7.897536 31 C 6.457866 9.732526 11.845297 1.163531 9.213759 32 H 3.327936 4.925423 5.933473 10.929980 2.141522 33 H 2.999048 2.717505 4.209075 9.417937 2.165549 34 H 4.022448 3.298834 3.917536 11.047869 2.202771 35 H 2.764324 5.292281 7.051371 9.268671 2.819045 36 H 4.039495 5.460166 6.747507 11.021501 2.763135 37 H 3.252190 6.374545 7.830123 10.137866 3.497058 38 H 3.752273 1.945369 4.033807 9.614929 1.929741 39 H 5.198974 3.496366 4.752024 11.357762 2.709138 40 H 7.576612 5.867036 5.273900 15.005180 4.724269 41 H 7.518786 5.168985 5.457142 13.820705 4.711580 42 H 6.402828 3.227060 2.154165 12.972697 3.908189 43 H 3.358825 7.255773 8.682405 7.738202 5.766140 44 H 7.142345 2.102566 2.149661 12.019753 4.873398 45 H 4.093847 8.330731 10.071627 5.636195 7.082021 46 H 2.452236 5.727692 7.916876 5.653465 4.738237 47 H 5.836953 9.732959 11.645740 3.491018 8.861988 48 H 4.845881 7.644084 9.863227 3.491092 7.148463 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854836 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827969 4.486771 17 C 3.560774 3.635428 1.395885 3.611163 4.890498 18 C 3.665164 4.403784 5.861126 4.277686 2.217222 19 C 4.445707 4.370804 2.449854 4.851784 5.829126 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402000 5.991533 5.400929 22 C 3.912917 4.503587 6.154381 4.781120 2.437235 23 C 5.074266 5.062726 2.795202 5.183453 6.522003 24 C 4.924504 5.527332 6.982495 5.318021 3.578016 25 C 5.570223 3.465677 4.006421 6.469716 6.135867 26 C 6.153946 6.679941 8.288187 6.583050 4.722115 27 C 5.200567 5.762645 6.971124 5.365737 4.115717 28 C 7.344184 7.806677 9.382509 7.655692 5.970254 29 C 6.562174 7.034770 8.236546 6.632431 5.501237 30 C 7.522262 7.964072 9.362698 7.679826 6.298477 31 C 8.895427 9.286778 10.656463 8.982908 7.708679 32 H 1.094787 2.806604 2.638570 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187910 2.617946 34 H 2.745378 1.088793 2.861093 4.219335 3.076713 35 H 2.163940 4.187559 3.522355 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745765 3.881455 2.131143 3.614358 4.907270 40 H 5.161829 5.049957 3.426965 5.636667 6.479471 41 H 5.623757 5.704729 3.426533 5.379605 7.006920 42 H 4.969320 2.862406 3.711428 6.238333 5.568112 43 H 4.949668 5.363947 7.153192 5.830701 3.498211 44 H 6.419492 4.448425 4.798484 7.183213 6.978389 45 H 6.339650 6.866889 8.569951 6.883356 4.849165 46 H 4.546816 5.147834 6.111183 4.615902 3.708898 47 H 8.285539 8.718625 10.374655 8.627672 6.868263 48 H 7.027454 7.462353 8.476193 6.967841 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620370 6.751626 0.000000 19 C 1.385823 2.786129 7.983471 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439577 4.090584 6.840108 4.147087 4.710084 22 C 6.648421 7.243108 1.373371 8.011247 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880786 7.709655 1.467740 9.232265 9.085485 25 C 4.602654 4.080856 7.279438 5.197962 4.728855 26 C 9.106532 9.076489 2.508205 10.473304 10.449348 27 C 8.053283 7.460677 2.478545 9.350386 8.835408 28 C 10.292854 10.057032 3.777479 11.649388 11.439939 29 C 9.369560 8.619363 3.758526 10.646401 9.979763 30 C 10.413996 9.856070 4.267157 11.731392 11.230697 31 C 11.753578 11.064912 5.695693 13.054043 12.426613 32 H 2.755107 3.856812 4.315359 3.989106 4.830081 33 H 4.123331 4.468718 3.612512 5.446813 5.718652 34 H 2.909212 4.161338 4.713283 4.189208 5.156161 35 H 4.551088 3.809516 4.075131 5.572788 4.968528 36 H 3.362492 2.986334 5.339819 4.149274 3.837068 37 H 4.553002 4.616685 4.323591 5.522056 5.572667 38 H 3.982395 2.866322 4.858345 5.029646 4.178772 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651463 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404480 1.084606 42 H 3.347711 4.591185 7.109613 3.980424 5.090103 43 H 7.567212 8.278960 2.219678 8.921796 9.548359 44 H 5.483424 4.605828 7.994880 5.958151 5.140182 45 H 9.245727 9.484175 2.740929 10.617959 10.833670 46 H 7.274408 6.487877 2.665989 8.525316 7.850754 47 H 11.234236 11.094216 4.655315 12.600595 12.476497 48 H 9.696836 8.688771 4.628170 10.915106 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711881 8.834997 0.000000 24 C 7.859921 2.536361 9.745297 0.000000 25 C 2.089800 7.649697 5.229689 8.000098 0.000000 26 C 8.956153 3.029970 11.059050 1.403609 9.169456 27 C 7.982764 3.768183 9.669798 1.403615 7.768231 28 C 10.003122 4.411596 12.148169 2.425137 10.004588 29 C 9.138580 4.951274 10.892320 2.425993 8.732646 30 C 10.088205 5.212572 12.075770 2.799653 9.808591 31 C 11.323518 6.617431 13.335116 4.228214 10.894410 32 H 4.797786 4.233792 4.856993 5.688928 5.924568 33 H 3.247338 3.775200 6.101399 4.630896 3.889929 34 H 2.645798 4.497220 5.139896 5.981303 4.132591 35 H 6.304742 4.871477 5.719487 4.864048 6.452095 36 H 5.961836 5.803193 4.323031 6.375245 6.415445 37 H 6.876152 4.697796 5.948928 5.370457 7.496864 38 H 3.671177 5.579685 5.076067 5.536372 3.129333 39 H 4.554640 7.206480 3.375042 7.309909 4.103662 40 H 4.637367 8.530629 2.164082 9.965344 5.932463 41 H 5.520195 9.390009 2.146713 9.746079 5.204366 42 H 1.080769 6.922283 4.803364 8.247441 3.149698 43 H 7.584218 1.081200 9.807877 2.945860 8.443362 44 H 3.135141 8.478641 5.778252 8.578751 1.081214 45 H 9.135232 2.738685 11.322551 2.164548 9.573028 46 H 7.324666 4.028953 8.748532 2.148133 7.000914 47 H 10.886032 5.076698 13.148447 3.409854 10.946958 48 H 9.440837 5.892832 11.027262 3.411061 8.806038 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810351 6.134348 8.076460 7.512710 8.386273 33 H 5.731529 4.910565 6.825362 6.149786 7.007749 34 H 7.024383 6.427593 8.244159 7.740439 8.562661 35 H 6.187683 4.660732 7.125544 5.841362 6.979667 36 H 7.661098 6.340275 8.715454 7.574298 8.680286 37 H 6.510425 5.573856 7.606955 6.818123 7.743841 38 H 6.874737 5.163543 7.721813 6.239518 7.448191 39 H 8.704003 6.881465 9.575347 7.946206 9.241388 40 H 11.149886 10.190498 12.375367 11.514556 12.545511 41 H 11.133033 9.363879 12.047854 10.426332 11.729274 42 H 9.279015 8.530684 10.407924 9.744453 10.622089 43 H 2.927625 4.311131 4.259504 5.312233 5.292660 44 H 9.750782 8.196528 10.477626 9.042447 10.155659 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322597 3.301124 0.000000 34 H 9.925595 2.578086 1.778482 0.000000 35 H 8.218931 3.061666 4.289303 4.727587 0.000000 36 H 9.955196 2.501237 4.743045 4.520133 1.775669 37 H 9.049714 2.483912 4.905946 4.855761 1.774302 38 H 8.613354 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310108 4.507686 4.621380 3.490807 40 H 13.895154 4.521079 6.126002 4.662601 6.452902 41 H 12.859391 5.808309 6.570000 6.159629 5.525926 42 H 11.905229 4.726797 3.641129 2.544267 6.711842 43 H 6.626692 5.172364 4.590701 5.262714 5.934194 44 H 11.147148 6.857672 4.779880 5.184206 7.047447 45 H 4.583094 6.842700 5.943333 7.047368 6.647510 46 H 4.597680 5.562927 4.412292 5.915301 3.817413 47 H 2.673675 8.957275 7.720336 9.090137 8.141659 48 H 2.673386 8.041522 6.636382 8.266574 6.066327 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983298 4.821819 0.000000 39 H 3.133482 4.671955 2.394812 0.000000 40 H 4.961515 6.181007 6.006831 4.954202 0.000000 41 H 4.504960 6.274167 4.731745 2.501128 4.303173 42 H 6.195789 7.016027 4.496750 5.225010 4.233955 43 H 6.849212 5.674947 6.556664 8.261188 9.375907 44 H 7.091618 8.242641 3.648089 4.460359 6.723912 45 H 7.970113 6.712361 7.409520 9.223186 11.207069 46 H 5.513582 4.974464 4.242523 5.853902 9.416105 47 H 9.700370 8.515582 8.757378 10.637754 13.290272 48 H 7.821790 7.237707 6.324371 7.910291 11.839794 41 42 43 44 45 41 H 0.000000 42 H 5.989926 0.000000 43 H 10.432903 7.586892 0.000000 44 H 5.409537 4.166842 9.274828 0.000000 45 H 11.589669 9.337593 2.281331 10.236716 0.000000 46 H 8.334577 7.935217 4.777530 7.400698 4.298856 47 H 13.105020 11.246247 4.716263 11.429153 2.459480 48 H 10.351815 10.135808 6.332069 8.995507 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931767925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389171247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2876 1264. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 264 162. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 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 0.000001219 -0.000001737 -0.000001444 2 9 0.000000841 -0.000001205 0.000001029 3 9 -0.000000565 0.000000895 0.000002712 4 8 -0.000000604 0.000000758 0.000000522 5 7 0.000000577 -0.000000649 0.000002113 6 7 0.000000233 -0.000000140 -0.000001422 7 7 -0.000000306 0.000000235 0.000002718 8 7 0.000000226 -0.000000294 0.000003936 9 7 -0.000000759 0.000001243 -0.000003399 10 6 0.000000144 0.000000085 0.000000574 11 6 0.000000195 -0.000000236 -0.000000528 12 6 0.000000458 -0.000000663 0.000001225 13 6 -0.000000107 0.000000267 0.000001163 14 6 -0.000000362 0.000000535 -0.000001287 15 6 0.000000338 -0.000000633 -0.000001047 16 6 0.000000117 -0.000000403 0.000001472 17 6 -0.000000954 0.000001116 0.000001308 18 6 0.000000569 -0.000000695 -0.000001810 19 6 0.000000109 -0.000000165 0.000001838 20 6 -0.000000980 0.000001322 0.000002059 21 6 0.000000555 -0.000000894 0.000003228 22 6 0.000001175 -0.000001540 -0.000001962 23 6 -0.000000596 0.000000701 0.000002064 24 6 0.000000230 -0.000000291 -0.000002189 25 6 -0.000000165 0.000000109 0.000003760 26 6 0.000000519 -0.000000786 -0.000002801 27 6 -0.000000382 0.000000569 -0.000001860 28 6 0.000000357 -0.000000425 -0.000002984 29 6 -0.000000760 0.000000982 -0.000002236 30 6 -0.000000338 0.000000492 -0.000002805 31 6 -0.000000563 0.000000891 -0.000003131 32 1 0.000000507 -0.000000725 -0.000000588 33 1 0.000000547 -0.000000811 0.000000883 34 1 0.000000935 -0.000001368 0.000001115 35 1 -0.000000732 0.000001074 -0.000001317 36 1 -0.000000598 0.000000844 -0.000000890 37 1 -0.000000227 0.000000365 -0.000002057 38 1 -0.000000594 0.000000796 0.000001321 39 1 -0.000001129 0.000001605 0.000001345 40 1 0.000000448 -0.000000674 0.000001985 41 1 -0.000001448 0.000001991 0.000002283 42 1 0.000000984 -0.000001546 0.000003144 43 1 0.000001531 -0.000002107 -0.000002225 44 1 -0.000000574 0.000000702 0.000004223 45 1 0.000001068 -0.000001451 -0.000003052 46 1 -0.000000623 0.000000951 -0.000001418 47 1 0.000000602 -0.000000753 -0.000003587 48 1 -0.000001116 0.000001662 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000042 Search for a local minimum. Step number 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 18 19 93 DE= -1.09D-11 DEPred=-2.27D-12 R= 4.82D+00 Trust test= 4.82D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00258 0.00326 0.00374 0.00642 Eigenvalues --- 0.00691 0.01005 0.01217 0.01481 0.01546 Eigenvalues --- 0.01820 0.01909 0.01924 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02184 0.02197 0.02205 0.02222 0.02233 Eigenvalues --- 0.02245 0.02256 0.02269 0.02276 0.02434 Eigenvalues --- 0.02480 0.02511 0.02783 0.03392 0.04051 Eigenvalues --- 0.04896 0.05082 0.05412 0.05629 0.05660 Eigenvalues --- 0.05682 0.05953 0.06239 0.06699 0.06954 Eigenvalues --- 0.07808 0.08481 0.08718 0.09202 0.12427 Eigenvalues --- 0.13895 0.14727 0.15543 0.15969 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16009 0.16025 Eigenvalues --- 0.16070 0.16117 0.16222 0.16348 0.17220 Eigenvalues --- 0.17773 0.20341 0.20847 0.21693 0.21988 Eigenvalues --- 0.22484 0.22759 0.23111 0.23930 0.24220 Eigenvalues --- 0.24419 0.24750 0.24974 0.25006 0.25222 Eigenvalues --- 0.25367 0.25854 0.26122 0.26451 0.27455 Eigenvalues --- 0.28079 0.28689 0.30874 0.32081 0.32195 Eigenvalues --- 0.33005 0.33681 0.34228 0.34453 0.34454 Eigenvalues --- 0.34577 0.34665 0.34898 0.35179 0.35340 Eigenvalues --- 0.35373 0.35395 0.35466 0.35543 0.35558 Eigenvalues --- 0.35692 0.35921 0.35973 0.36208 0.36289 Eigenvalues --- 0.37380 0.41198 0.42048 0.42143 0.42360 Eigenvalues --- 0.43343 0.44701 0.45024 0.45600 0.46006 Eigenvalues --- 0.46576 0.46678 0.47228 0.47469 0.47811 Eigenvalues --- 0.48850 0.49350 0.49717 0.49855 0.52517 Eigenvalues --- 0.53205 0.53797 0.55168 0.56575 0.61312 Eigenvalues --- 0.63287 0.67021 1.26553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.21391271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40916383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 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0.00001 0.00001 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00001 -0.00001 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.395913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633132 2.627139 2 9 0 -3.562612 -1.017871 1.751510 3 9 0 -6.953661 -0.906176 -1.480684 4 8 0 -0.769906 0.275539 -1.203640 5 7 0 -2.138732 1.986180 0.763976 6 7 0 1.556311 -1.068449 0.257637 7 7 0 -1.855241 2.696677 -0.349387 8 7 0 -3.726364 3.486137 0.631514 9 7 0 8.613560 0.928134 -1.745817 10 6 0 -1.497813 -0.216172 -0.101795 11 6 0 -0.873096 -1.582570 0.305074 12 6 0 -1.381765 0.793727 1.068030 13 6 0 -2.971744 -0.418646 -0.466321 14 6 0 -0.802284 -2.536260 -0.888860 15 6 0 0.489295 -1.406010 0.914283 16 6 0 -3.934332 -0.803300 0.467797 17 6 0 -3.417794 -0.208310 -1.772190 18 6 0 2.655887 -0.964242 1.077973 19 6 0 -5.274497 -0.973786 0.158928 20 6 0 -4.752363 -0.368219 -2.134172 21 6 0 -3.260857 2.458887 1.325283 22 6 0 2.411824 -1.233738 2.402343 23 6 0 -5.660377 -0.748564 -1.155934 24 6 0 3.943017 -0.572128 0.491627 25 6 0 -2.836127 3.584625 -0.383396 26 6 0 5.139556 -0.645172 1.221749 27 6 0 3.982834 -0.109098 -0.832818 28 6 0 6.342450 -0.258862 0.652491 29 6 0 5.180348 0.278372 -1.413918 30 6 0 6.367805 0.206454 -0.671242 31 6 0 7.605525 0.604030 -1.263503 32 1 0 -1.531108 -2.008902 1.069154 33 1 0 -0.331244 1.063726 1.198429 34 1 0 -1.765283 0.383520 2.000830 35 1 0 -0.133756 -2.135263 -1.652103 36 1 0 -1.794014 -2.674828 -1.327430 37 1 0 -0.424522 -3.511302 -0.570381 38 1 0 -0.985359 1.225206 -1.278112 39 1 0 -2.686371 0.082940 -2.517843 40 1 0 -5.988726 -1.269208 0.918763 41 1 0 -5.088829 -0.202987 -3.151944 42 1 0 -3.686936 2.036017 2.224004 43 1 0 3.095117 -1.209385 3.239905 44 1 0 -2.900633 4.328052 -1.165815 45 1 0 5.137220 -1.017755 2.241073 46 1 0 3.057355 -0.055701 -1.396066 47 1 0 7.264109 -0.319699 1.222196 48 1 0 5.203979 0.638334 -2.437553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545751 4.266735 6.301748 0.000000 5 N 4.998358 3.467994 6.048782 2.944740 0.000000 6 N 2.562173 5.332690 8.687216 3.058254 4.820838 7 N 5.869889 4.596385 6.344626 2.787403 1.350834 8 N 7.094547 4.644060 5.845446 4.734594 2.188148 9 N 9.345253 12.817074 15.677160 9.421744 11.091902 10 C 3.815819 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105569 6.373359 2.395711 3.814237 12 C 3.593761 2.916355 6.358588 2.409020 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952732 4.110531 6.391155 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983084 4.293724 16 C 5.234937 1.353564 3.594927 3.737806 3.330631 17 C 6.233202 3.618401 3.615846 2.751122 3.589419 18 C 2.536747 6.255098 9.944522 4.298706 5.638435 19 C 6.554622 2.338549 2.347869 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883945 3.515761 5.730087 4.167409 1.340777 22 C 1.712540 6.013656 10.143840 5.040281 5.810308 23 C 7.505851 3.595327 1.342717 4.996776 4.854572 24 C 3.975752 7.623678 11.078772 5.079775 6.603544 25 C 7.016625 5.125288 6.190753 3.986493 2.087547 26 C 4.702805 8.726240 12.394239 6.453832 7.752873 27 C 4.966826 8.027351 10.984625 4.782676 6.664346 28 C 6.077176 9.994707 13.481691 7.369966 8.774000 29 C 6.285539 9.388265 12.191873 5.953968 7.824881 30 C 6.759531 10.294750 13.392334 7.157872 8.808431 31 C 8.184085 11.681101 14.638913 8.382083 10.048460 32 H 2.797448 2.361092 6.092762 3.311147 4.052533 33 H 3.241742 3.883386 7.410437 2.565852 2.075255 34 H 3.293181 2.292694 6.379930 3.357240 2.058589 35 H 4.400678 4.958850 6.931894 2.533332 5.181087 36 H 4.822413 3.918331 5.456517 3.125506 5.120333 37 H 3.893443 4.632061 7.088370 3.854928 5.911120 38 H 5.145238 4.566425 6.340698 0.976644 2.465659 39 H 6.426918 4.495215 4.501535 2.331751 3.833089 40 H 6.972797 2.577337 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780655 3.092724 5.749148 4.832917 2.128638 43 H 2.449418 6.824760 11.106477 6.073589 6.613246 44 H 7.958346 6.126002 6.627467 4.578679 3.128731 45 H 4.435367 8.713595 12.651218 6.959367 8.009052 46 H 4.893289 7.393035 10.047433 3.846384 5.986183 47 H 6.780830 10.862113 14.484285 8.413345 9.692289 48 H 7.109435 9.856185 12.292653 6.110766 8.122923 6 7 8 9 10 6 N 0.000000 7 N 5.116966 0.000000 8 N 6.985034 2.255330 0.000000 9 N 7.602955 10.708573 12.824539 0.000000 10 C 3.191119 2.945122 4.383066 10.307866 0.000000 11 C 2.483664 4.439019 5.825761 10.025289 1.556553 12 C 3.571656 2.419601 3.596771 10.384715 1.549791 13 C 4.631376 3.311419 4.125775 11.733294 1.531780 14 C 3.005312 5.365015 6.865206 10.069485 2.546771 15 C 1.297557 4.891396 6.464119 8.861605 2.529175 16 C 5.501058 4.152139 4.297595 12.858754 2.570172 17 C 5.440750 3.592338 4.418365 12.084936 2.544919 18 C 1.375819 5.982472 7.793480 6.859209 4.382315 19 C 6.832177 5.042023 4.744572 14.146500 3.860738 20 C 6.783100 4.579560 4.853633 13.434257 3.840023 21 C 6.065235 2.199277 1.324105 12.360284 3.507252 22 C 2.314948 6.420905 7.942947 7.768040 4.753042 23 C 7.360781 5.196082 4.986790 14.384177 4.326846 24 C 2.448970 6.709113 8.678046 5.391744 5.484659 25 C 6.430827 1.323535 1.353612 11.832517 4.039361 26 C 3.734745 7.909716 9.799011 4.832230 6.781627 27 C 2.827978 6.495321 8.631438 4.832498 5.530221 28 C 4.870161 8.771607 10.742740 3.509812 7.876578 29 C 4.212086 7.515380 9.685198 3.509885 6.823787 30 C 5.063464 8.597865 10.693257 2.592093 7.897520 31 C 6.457866 9.732464 11.845224 1.163531 9.213742 32 H 3.327938 4.925424 5.933476 10.929983 2.141521 33 H 2.999020 2.717505 4.209074 9.417880 2.165549 34 H 4.022428 3.298834 3.917537 11.047821 2.202771 35 H 2.764330 5.292280 7.051374 9.268695 2.819046 36 H 4.039501 5.460164 6.747513 11.021523 2.763134 37 H 3.252206 6.374544 7.830126 10.137907 3.497058 38 H 3.752262 1.945367 4.033806 9.614897 1.929741 39 H 5.198975 3.496370 4.752030 11.357764 2.709138 40 H 7.576607 5.867039 5.273907 15.005167 4.724270 41 H 7.518787 5.168992 5.457152 13.820712 4.711580 42 H 6.402808 3.227060 2.154165 12.972628 3.908190 43 H 3.358825 7.255782 8.682409 7.738193 5.766145 44 H 7.142325 2.102566 2.149661 12.019671 4.873399 45 H 4.093836 8.330786 10.071685 5.636197 7.082035 46 H 2.452250 5.727541 7.916725 5.653465 4.738190 47 H 5.836948 9.732982 11.645763 3.491018 8.861994 48 H 4.845889 7.643939 9.863071 3.491092 7.148423 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486768 17 C 3.560774 3.635429 1.395885 3.611166 4.890499 18 C 3.665163 4.403770 5.861122 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851791 5.829123 20 C 4.740600 4.792197 2.440261 4.674861 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400925 22 C 3.912917 4.503590 6.154382 4.781116 2.437235 23 C 5.074265 5.062726 2.795202 5.183459 6.522001 24 C 4.924504 5.527306 6.982489 5.318031 3.578016 25 C 5.570223 3.465677 4.006426 6.469718 6.135865 26 C 6.153941 6.679947 8.288189 6.583035 4.722111 27 C 5.200574 5.762572 6.971105 5.365782 4.115721 28 C 7.344181 7.806671 9.382509 7.655686 5.970251 29 C 6.562181 7.034698 8.236527 6.632475 5.501240 30 C 7.522263 7.964031 9.362688 7.679845 6.298477 31 C 8.895429 9.286733 10.656453 8.982930 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745377 1.088794 2.861093 4.219336 3.076707 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703143 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614357 4.907272 40 H 5.161829 5.049957 3.426965 5.636674 6.479467 41 H 5.623756 5.704730 3.426533 5.379608 7.006921 42 H 4.969322 2.862407 3.711430 6.238338 5.568107 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448424 4.798488 7.183214 6.978388 45 H 6.339637 6.866925 8.569960 6.883317 4.849156 46 H 4.546829 5.147726 6.111153 4.615978 3.708906 47 H 8.285533 8.718637 10.374660 8.627654 6.868259 48 H 7.027464 7.462257 8.476167 6.967905 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620363 6.751627 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439581 4.090588 6.840090 4.147092 4.710090 22 C 6.648417 7.243113 1.373371 8.011243 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880777 7.709655 1.467740 9.232258 9.085485 25 C 4.602659 4.080863 7.279424 5.197969 4.728864 26 C 9.106530 9.076495 2.508204 10.473303 10.449353 27 C 8.053263 7.460668 2.478545 9.350370 8.835403 28 C 10.292851 10.057037 3.777478 11.649385 11.439944 29 C 9.369539 8.619354 3.758526 10.646385 9.979759 30 C 10.413983 9.856068 4.267156 11.731383 11.230697 31 C 11.753564 11.064910 5.695692 13.054033 12.426614 32 H 2.755103 3.856806 4.315359 3.989102 4.830075 33 H 4.123331 4.468719 3.612494 5.446813 5.718653 34 H 2.909211 4.161338 4.713266 4.189208 5.156161 35 H 4.551097 3.809525 4.075133 5.572799 4.968539 36 H 3.362502 2.986334 5.339821 4.149285 3.837071 37 H 4.553006 4.616686 4.323599 5.522060 5.572668 38 H 3.982396 2.866326 4.858343 5.029647 4.178775 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404479 1.084606 42 H 3.347714 4.591188 7.109595 3.980427 5.090106 43 H 7.567208 8.278965 2.219677 8.921791 9.548361 44 H 5.483429 4.605836 7.994866 5.958159 5.140193 45 H 9.245732 9.484184 2.740926 10.617961 10.833675 46 H 7.274379 6.487860 2.665989 8.525295 7.850744 47 H 11.234237 11.094225 4.655314 12.600596 12.476505 48 H 9.696809 8.688757 4.628169 10.915086 10.011690 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711887 8.834996 0.000000 24 C 7.859888 2.536359 9.745295 0.000000 25 C 2.089800 7.649703 5.229697 8.000066 0.000000 26 C 8.956162 3.029972 11.059051 1.403609 9.169471 27 C 7.982669 3.768176 9.669790 1.403615 7.768127 28 C 10.003115 4.411597 12.148171 2.425137 10.004585 29 C 9.138479 4.951267 10.892312 2.425992 8.732534 30 C 10.088147 5.212568 12.075767 2.799652 9.808530 31 C 11.323452 6.617427 13.335112 4.228213 10.894339 32 H 4.797789 4.233791 4.856988 5.688929 5.924570 33 H 3.247338 3.775205 6.101400 4.630863 3.889928 34 H 2.645799 4.497217 5.139896 5.981275 4.132592 35 H 6.304745 4.871473 5.719498 4.864056 6.452097 36 H 5.961841 5.803190 4.323039 6.375253 6.415447 37 H 6.876155 4.697791 5.948930 5.370475 7.496866 38 H 3.671175 5.579696 5.076070 5.536360 3.129332 39 H 4.554643 7.206487 3.375042 7.309912 4.103668 40 H 4.637372 8.530622 2.164082 9.965334 5.932469 41 H 5.520201 9.390013 2.146713 9.746083 5.204376 42 H 1.080769 6.922281 4.803368 8.247408 3.149698 43 H 7.584220 1.081200 9.807876 2.945856 8.443370 44 H 3.135141 8.478648 5.778262 8.578720 1.081214 45 H 9.135284 2.738693 11.322553 2.164547 9.573088 46 H 7.324527 4.028944 8.748518 2.148134 7.000758 47 H 10.886050 5.076700 13.148451 3.409854 10.946983 48 H 9.440699 5.892824 11.027251 3.411061 8.805879 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810345 6.134355 8.076457 7.512717 8.386275 33 H 5.731538 4.910473 6.825355 6.149697 7.007699 34 H 7.024385 6.427525 8.244150 7.740371 8.562619 35 H 6.187666 4.660781 7.125536 5.841409 6.979686 36 H 7.661084 6.340314 8.715447 7.574338 8.680303 37 H 6.510406 5.573926 7.606950 6.818192 7.743874 38 H 6.874751 5.163487 7.721818 6.239461 7.448166 39 H 8.704012 6.881459 9.575356 7.946200 9.241390 40 H 11.149882 10.190481 12.375362 11.514539 12.545499 41 H 11.133040 9.363879 12.047862 10.426334 11.729279 42 H 9.279022 8.530595 10.407915 9.744358 10.622032 43 H 2.927631 4.311119 4.259505 5.312220 5.292652 44 H 9.750798 8.196421 10.477624 9.042329 10.155596 45 H 1.085285 3.406915 2.133563 3.878242 3.390370 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322543 3.301126 0.000000 34 H 9.925549 2.578089 1.778482 0.000000 35 H 8.218953 3.061666 4.289296 4.727586 0.000000 36 H 9.955216 2.501238 4.743042 4.520136 1.775669 37 H 9.049752 2.483912 4.905943 4.855760 1.774303 38 H 8.613325 4.033232 2.566554 3.473928 3.486811 39 H 10.381137 4.310103 4.507687 4.621380 3.490813 40 H 13.895141 4.521075 6.126002 4.662601 6.452912 41 H 12.859398 5.808302 6.570002 6.159629 5.525936 42 H 11.905165 4.726800 3.641129 2.544268 6.711845 43 H 6.626684 5.172364 4.590708 5.262712 5.934190 44 H 11.147073 6.857673 4.779878 5.184206 7.047449 45 H 4.583095 6.842687 5.943380 7.047400 6.647467 46 H 4.597680 5.562940 4.412156 5.915206 3.817502 47 H 2.673675 8.957270 7.720351 9.090144 8.141638 48 H 2.673386 8.041533 6.636265 8.266486 6.066398 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671953 2.394816 0.000000 40 H 4.961528 6.181012 6.006833 4.954202 0.000000 41 H 4.504959 6.274168 4.731749 2.501129 4.303173 42 H 6.195797 7.016030 4.496748 5.225012 4.233958 43 H 6.849210 5.674941 6.556676 8.261196 9.375898 44 H 7.091619 8.242642 3.648087 4.460366 6.723920 45 H 7.970076 6.712303 7.409556 9.223198 11.207069 46 H 5.513649 4.974576 4.242426 5.853887 9.416083 47 H 9.700352 8.515557 8.757397 10.637766 13.290270 48 H 7.821849 7.237806 6.324289 7.910280 11.839772 41 42 43 44 45 41 H 0.000000 42 H 5.989930 0.000000 43 H 10.432907 7.586891 0.000000 44 H 5.409549 4.166842 9.274837 0.000000 45 H 11.589675 9.337641 2.281354 10.236778 0.000000 46 H 8.334574 7.935090 4.777514 7.400536 4.298856 47 H 13.105030 11.246262 4.716269 11.429181 2.459482 48 H 10.351815 10.135679 6.332053 8.995337 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938598617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1396001893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2622 2161. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001261 -0.000001741 -0.000001325 2 9 0.000000834 -0.000001206 0.000001060 3 9 -0.000000653 0.000000887 0.000002674 4 8 -0.000000509 0.000000711 0.000000673 5 7 0.000000247 -0.000000508 0.000002405 6 7 0.000000042 -0.000000174 -0.000001359 7 7 -0.000000123 0.000000177 0.000002659 8 7 0.000000271 -0.000000636 0.000004195 9 7 -0.000000886 0.000001189 -0.000003353 10 6 -0.000000096 0.000000049 0.000000528 11 6 0.000000121 -0.000000217 -0.000000683 12 6 0.000000535 -0.000000719 0.000001213 13 6 -0.000000276 0.000000244 0.000001114 14 6 -0.000000388 0.000000556 -0.000001289 15 6 0.000000555 -0.000000588 -0.000001180 16 6 0.000000241 -0.000000327 0.000001178 17 6 -0.000000743 0.000001107 0.000001583 18 6 0.000000458 -0.000000717 -0.000001876 19 6 0.000000195 -0.000000179 0.000001940 20 6 -0.000000937 0.000001353 0.000001983 21 6 0.000000575 -0.000000861 0.000003110 22 6 0.000001132 -0.000001571 -0.000001868 23 6 -0.000000616 0.000000670 0.000002162 24 6 0.000000295 -0.000000304 -0.000002142 25 6 -0.000000205 0.000000282 0.000003630 26 6 0.000000622 -0.000000723 -0.000002760 27 6 -0.000000366 0.000000568 -0.000002038 28 6 0.000000268 -0.000000406 -0.000002999 29 6 -0.000000697 0.000000934 -0.000002208 30 6 -0.000000345 0.000000495 -0.000002829 31 6 -0.000000439 0.000000927 -0.000003158 32 1 0.000000568 -0.000000743 -0.000000577 33 1 0.000000559 -0.000000808 0.000000889 34 1 0.000000937 -0.000001328 0.000001071 35 1 -0.000000740 0.000001062 -0.000001297 36 1 -0.000000557 0.000000844 -0.000000866 37 1 -0.000000224 0.000000363 -0.000002075 38 1 -0.000000625 0.000000834 0.000001250 39 1 -0.000001177 0.000001608 0.000001338 40 1 0.000000433 -0.000000683 0.000001981 41 1 -0.000001476 0.000002005 0.000002236 42 1 0.000001068 -0.000001464 0.000003009 43 1 0.000001523 -0.000002119 -0.000002185 44 1 -0.000000581 0.000000734 0.000004206 45 1 0.000001080 -0.000001389 -0.000003043 46 1 -0.000000632 0.000000913 -0.000001423 47 1 0.000000599 -0.000000726 -0.000003552 48 1 -0.000001129 0.000001626 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004206 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000040 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 18 19 94 DE= -8.64D-12 DEPred=-2.40D-11 R= 3.61D-01 Trust test= 3.61D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00224 0.00357 0.00375 0.00645 Eigenvalues --- 0.00691 0.01010 0.01238 0.01475 0.01547 Eigenvalues --- 0.01819 0.01911 0.01925 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02169 0.02179 Eigenvalues --- 0.02185 0.02197 0.02205 0.02222 0.02235 Eigenvalues --- 0.02245 0.02256 0.02270 0.02280 0.02438 Eigenvalues --- 0.02483 0.02512 0.02782 0.03382 0.04071 Eigenvalues --- 0.04903 0.05149 0.05434 0.05630 0.05662 Eigenvalues --- 0.05682 0.05951 0.06243 0.06706 0.06945 Eigenvalues --- 0.07822 0.08513 0.08726 0.09211 0.12497 Eigenvalues --- 0.14157 0.14813 0.15605 0.15973 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16010 0.16023 Eigenvalues --- 0.16067 0.16116 0.16242 0.16351 0.17225 Eigenvalues --- 0.17787 0.20372 0.20846 0.21740 0.22034 Eigenvalues --- 0.22509 0.22765 0.23203 0.23965 0.24246 Eigenvalues --- 0.24466 0.24768 0.24979 0.25003 0.25236 Eigenvalues --- 0.25389 0.25868 0.26130 0.26500 0.27442 Eigenvalues --- 0.28065 0.28709 0.30887 0.32128 0.32305 Eigenvalues --- 0.33029 0.33691 0.34234 0.34453 0.34461 Eigenvalues --- 0.34576 0.34674 0.34897 0.35241 0.35341 Eigenvalues --- 0.35377 0.35408 0.35468 0.35548 0.35567 Eigenvalues --- 0.35692 0.35924 0.35980 0.36214 0.36325 Eigenvalues --- 0.37382 0.41299 0.42070 0.42244 0.42372 Eigenvalues --- 0.43357 0.44773 0.45079 0.45703 0.46118 Eigenvalues --- 0.46578 0.46831 0.47336 0.47515 0.47817 Eigenvalues --- 0.49045 0.49454 0.49783 0.49890 0.52470 Eigenvalues --- 0.53354 0.53860 0.55460 0.56649 0.61336 Eigenvalues --- 0.63295 0.67108 1.26673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.74104071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46693 0.53307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 -0.00000 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1.92666 A55 2.14138 -0.00000 -0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 0.00000 1.92152 A58 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A59 2.25272 0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 -0.00000 0.00000 2.06872 A61 2.08503 0.00000 -0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 -0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 0.00000 2.08284 A65 2.07581 0.00000 -0.00000 0.00000 -0.00000 2.07581 A66 2.00350 -0.00000 -0.00000 0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 0.00000 2.12246 A68 2.15720 0.00000 -0.00000 0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A71 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 0.00000 2.10858 A73 2.07374 -0.00000 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0.00293 -0.00000 -0.00000 0.00000 -0.00000 0.00293 D80 -3.13630 -0.00000 -0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 -0.00000 0.00000 -0.00000 0.00083 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13572 0.00000 -0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 0.00000 -0.00000 0.00000 -0.00000 -0.00596 D85 0.00296 0.00000 0.00000 -0.00000 0.00000 0.00296 D86 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D87 3.13050 0.00000 0.00000 0.00000 0.00000 3.13050 D88 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D89 -2.96766 -0.00000 -0.00004 -0.00000 -0.00004 -2.96770 D90 0.17598 -0.00000 -0.00004 -0.00000 -0.00004 0.17594 D91 0.18851 -0.00000 -0.00004 -0.00000 -0.00004 0.18847 D92 -2.95104 -0.00000 -0.00004 -0.00000 -0.00004 -2.95108 D93 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14083 D94 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 D95 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D96 3.13993 0.00000 -0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 -0.00000 -0.00000 0.02247 D103 0.00785 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.446832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633122 2.627137 2 9 0 -3.562615 -1.017885 1.751502 3 9 0 -6.953655 -0.906178 -1.480700 4 8 0 -0.769904 0.275555 -1.203630 5 7 0 -2.138744 1.986178 0.763994 6 7 0 1.556314 -1.068446 0.257635 7 7 0 -1.855254 2.696684 -0.349365 8 7 0 -3.726382 3.486129 0.631538 9 7 0 8.613569 0.928100 -1.745832 10 6 0 -1.497814 -0.216165 -0.101790 11 6 0 -0.873093 -1.582564 0.305070 12 6 0 -1.381773 0.793727 1.068041 13 6 0 -2.971743 -0.418642 -0.466323 14 6 0 -0.802279 -2.536247 -0.888870 15 6 0 0.489297 -1.406004 0.914281 16 6 0 -3.934333 -0.803306 0.467790 17 6 0 -3.417790 -0.208298 -1.772192 18 6 0 2.655890 -0.964237 1.077972 19 6 0 -5.274496 -0.973794 0.158916 20 6 0 -4.752358 -0.368208 -2.134178 21 6 0 -3.260872 2.458877 1.325301 22 6 0 2.411825 -1.233729 2.402342 23 6 0 -5.660373 -0.748564 -1.155946 24 6 0 3.943021 -0.572128 0.491624 25 6 0 -2.836144 3.584628 -0.383370 26 6 0 5.139553 -0.645128 1.221762 27 6 0 3.982846 -0.109150 -0.832838 28 6 0 6.342448 -0.258826 0.652501 29 6 0 5.180361 0.278311 -1.413942 30 6 0 6.367812 0.206437 -0.671251 31 6 0 7.605533 0.604004 -1.263514 32 1 0 -1.531105 -2.008903 1.069148 33 1 0 -0.331253 1.063729 1.198445 34 1 0 -1.765292 0.383512 2.000837 35 1 0 -0.133751 -2.135243 -1.652110 36 1 0 -1.794008 -2.674816 -1.327440 37 1 0 -0.424513 -3.511290 -0.570396 38 1 0 -0.985363 1.225222 -1.278098 39 1 0 -2.686365 0.082960 -2.517841 40 1 0 -5.988726 -1.269223 0.918746 41 1 0 -5.088821 -0.202971 -3.151950 42 1 0 -3.686951 2.035999 2.224019 43 1 0 3.095116 -1.209378 3.239905 44 1 0 -2.900653 4.328059 -1.165785 45 1 0 5.137212 -1.017667 2.241102 46 1 0 3.057373 -0.055786 -1.396098 47 1 0 7.264102 -0.319628 1.222218 48 1 0 5.203999 0.638232 -2.437591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545744 4.266735 6.301749 0.000000 5 N 4.998350 3.467993 6.048781 2.944740 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820849 7 N 5.869880 4.596384 6.344622 2.787403 1.350834 8 N 7.094539 4.644058 5.845443 4.734595 2.188148 9 N 9.345255 12.817085 15.677160 9.421750 11.091933 10 C 3.815815 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593754 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952736 4.110529 6.391152 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255104 9.944523 4.298704 5.638443 19 C 6.554623 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883938 3.515760 5.730086 4.167410 1.340777 22 C 1.712540 6.013660 10.143842 5.040275 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854570 24 C 3.975753 7.623685 11.078773 5.079776 6.603559 25 C 7.016617 5.125286 6.190748 3.986494 2.087547 26 C 4.702805 8.726242 12.394238 6.453826 7.752866 27 C 4.966828 8.027366 10.984628 4.782690 6.664394 28 C 6.077176 9.994711 13.481690 7.369962 8.774001 29 C 6.285541 9.388280 12.191876 5.953982 7.824929 30 C 6.759532 10.294760 13.392334 7.157877 8.808456 31 C 8.184086 11.681112 14.638913 8.382089 10.048489 32 H 2.797449 2.361093 6.092765 3.311147 4.052532 33 H 3.241732 3.883386 7.410436 2.565852 2.075255 34 H 3.293176 2.292695 6.379930 3.357240 2.058589 35 H 4.400682 4.958848 6.931888 2.533333 5.181088 36 H 4.822417 3.918326 5.456513 3.125509 5.120332 37 H 3.893450 4.632059 7.088368 3.854928 5.911120 38 H 5.145230 4.566425 6.340696 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762140 5.369353 42 H 5.780648 3.092724 5.749149 4.832918 2.128638 43 H 2.449417 6.824764 11.106478 6.073583 6.613245 44 H 7.958337 6.126000 6.627461 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959355 8.009024 46 H 4.893291 7.393055 10.047438 3.846411 5.986254 47 H 6.780830 10.862114 14.484283 8.413337 9.692277 48 H 7.109437 9.856203 12.292656 6.110787 8.122990 6 7 8 9 10 6 N 0.000000 7 N 5.116977 0.000000 8 N 6.985044 2.255330 0.000000 9 N 7.602955 10.708607 12.824578 0.000000 10 C 3.191123 2.945122 4.383066 10.307874 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571666 2.419601 3.596771 10.384739 1.549791 13 C 4.631378 3.311417 4.125774 11.733300 1.531780 14 C 3.005308 5.365015 6.865205 10.069472 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152136 4.297593 12.858761 2.570172 17 C 5.440751 3.592336 4.418363 12.084937 2.544919 18 C 1.375819 5.982479 7.793488 6.859209 4.382317 19 C 6.832179 5.042020 4.744569 14.146505 3.860738 20 C 6.783100 4.579556 4.853631 13.434256 3.840023 21 C 6.065246 2.199277 1.324105 12.360319 3.507252 22 C 2.314948 6.420903 7.942946 7.768043 4.753040 23 C 7.360782 5.196079 4.986787 14.384178 4.326846 24 C 2.448970 6.709128 8.678063 5.391745 5.484664 25 C 6.430838 1.323535 1.353612 11.832556 4.039361 26 C 3.734748 7.909708 9.799003 4.832230 6.781625 27 C 2.827974 6.495373 8.631491 4.832498 5.530236 28 C 4.870162 8.771607 10.742741 3.509812 7.876578 29 C 4.212083 7.515433 9.685255 3.509885 6.823801 30 C 5.063464 8.597893 10.693288 2.592093 7.897528 31 C 6.457866 9.732496 11.845260 1.163531 9.213750 32 H 3.327937 4.925424 5.933475 10.929981 2.141521 33 H 2.999034 2.717505 4.209075 9.417909 2.165549 34 H 4.022437 3.298834 3.917536 11.047844 2.202771 35 H 2.764327 5.292281 7.051374 9.268682 2.819046 36 H 4.039498 5.460164 6.747511 11.021511 2.763135 37 H 3.252199 6.374544 7.830125 10.137887 3.497058 38 H 3.752267 1.945368 4.033807 9.614913 1.929741 39 H 5.198974 3.496368 4.752029 11.357763 2.709138 40 H 7.576609 5.867037 5.273904 15.005173 4.724270 41 H 7.518786 5.168988 5.457149 13.820709 4.711580 42 H 6.402817 3.227060 2.154165 12.972661 3.908190 43 H 3.358825 7.255780 8.682408 7.738198 5.766143 44 H 7.142335 2.102566 2.149661 12.019712 4.873398 45 H 4.093842 8.330756 10.071652 5.636196 7.082027 46 H 2.452242 5.727621 7.916805 5.653465 4.738214 47 H 5.836951 9.732968 11.645748 3.491018 8.861990 48 H 4.845885 7.644015 9.863152 3.491092 7.148444 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403777 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402003 5.991536 5.400927 22 C 3.912917 4.503590 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527319 6.982492 5.318026 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679942 8.288188 6.583043 4.722113 27 C 5.200570 5.762610 6.971114 5.365758 4.115719 28 C 7.344183 7.806672 9.382509 7.655690 5.970253 29 C 6.562177 7.034735 8.236537 6.632452 5.501238 30 C 7.522262 7.964051 9.362693 7.679835 6.298477 31 C 8.895428 9.286755 10.656458 8.982919 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745378 1.088794 2.861093 4.219335 3.076710 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745764 3.881456 2.131143 3.614357 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711431 6.238337 5.568110 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339644 6.866905 8.569955 6.883339 4.849161 46 H 4.546821 5.147783 6.111169 4.615937 3.708901 47 H 8.285537 8.718629 10.374657 8.627664 6.868262 48 H 7.027458 7.462307 8.476181 6.967871 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090588 6.840099 4.147091 4.710089 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232261 9.085485 25 C 4.602657 4.080860 7.279432 5.197965 4.728860 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053273 7.460673 2.478545 9.350378 8.835405 28 C 10.292852 10.057034 3.777479 11.649386 11.439942 29 C 9.369549 8.619359 3.758526 10.646393 9.979761 30 C 10.413990 9.856069 4.267157 11.731387 11.230697 31 C 11.753571 11.064911 5.695692 13.054038 12.426613 32 H 2.755105 3.856809 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612503 5.446813 5.718653 34 H 2.909211 4.161338 4.713274 4.189208 5.156161 35 H 4.551094 3.809521 4.075132 5.572794 4.968534 36 H 3.362498 2.986333 5.339820 4.149280 3.837069 37 H 4.553004 4.616685 4.323595 5.522057 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347714 4.591189 7.109604 3.980428 5.090107 43 H 7.567211 8.278963 2.219678 8.921793 9.548361 44 H 5.483426 4.605833 7.994874 5.958155 5.140187 45 H 9.245729 9.484180 2.740928 10.617960 10.833672 46 H 7.274394 6.487869 2.665989 8.525306 7.850749 47 H 11.234236 11.094220 4.655314 12.600595 12.476501 48 H 9.696823 8.688764 4.628169 10.915096 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859904 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229693 8.000083 0.000000 26 C 8.956155 3.029971 11.059050 1.403609 9.169462 27 C 7.982718 3.768180 9.669794 1.403615 7.768182 28 C 10.003116 4.411596 12.148170 2.425137 10.004585 29 C 9.138531 4.951271 10.892316 2.425992 8.732592 30 C 10.088175 5.212570 12.075768 2.799652 9.808561 31 C 11.323484 6.617429 13.335114 4.228214 10.894375 32 H 4.797788 4.233792 4.856990 5.688928 5.924569 33 H 3.247337 3.775203 6.101400 4.630880 3.889929 34 H 2.645799 4.497219 5.139896 5.981289 4.132591 35 H 6.304745 4.871474 5.719493 4.864052 6.452097 36 H 5.961839 5.803191 4.323035 6.375248 6.415446 37 H 6.876154 4.697793 5.948929 5.370466 7.496865 38 H 3.671176 5.579692 5.076068 5.536367 3.129333 39 H 4.554644 7.206484 3.375042 7.309910 4.103666 40 H 4.637371 8.530625 2.164082 9.965339 5.932466 41 H 5.520200 9.390011 2.146713 9.746081 5.204372 42 H 1.080769 6.922282 4.803369 8.247423 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443368 44 H 3.135141 8.478646 5.778257 8.578736 1.081214 45 H 9.135254 2.738689 11.322552 2.164548 9.573054 46 H 7.324600 4.028949 8.748525 2.148134 7.000841 47 H 10.886037 5.076699 13.148449 3.409854 10.946968 48 H 9.440770 5.892828 11.027257 3.411061 8.805962 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731532 4.910520 6.825357 6.149743 7.007723 34 H 7.024382 6.427560 8.244153 7.740406 8.562640 35 H 6.187675 4.660755 7.125541 5.841383 6.979676 36 H 7.661092 6.340293 8.715451 7.574316 8.680294 37 H 6.510418 5.573889 7.606954 6.818156 7.743858 38 H 6.874744 5.163517 7.721815 6.239491 7.448179 39 H 8.704007 6.881462 9.575351 7.946203 9.241389 40 H 11.149884 10.190489 12.375364 11.514548 12.545505 41 H 11.133037 9.363879 12.047858 10.426333 11.729277 42 H 9.279016 8.530640 10.407917 9.744406 10.622059 43 H 2.927628 4.311126 4.259504 5.312227 5.292656 44 H 9.750789 8.196477 10.477623 9.042390 10.155628 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322570 3.301125 0.000000 34 H 9.925572 2.578088 1.778482 0.000000 35 H 8.218942 3.061666 4.289300 4.727587 0.000000 36 H 9.955205 2.501238 4.743043 4.520135 1.775669 37 H 9.049734 2.483912 4.905945 4.855760 1.774302 38 H 8.613340 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310105 4.507687 4.621380 3.490810 40 H 13.895147 4.521077 6.126002 4.662601 6.452908 41 H 12.859395 5.808305 6.570001 6.159629 5.525931 42 H 11.905196 4.726800 3.641129 2.544267 6.711845 43 H 6.626689 5.172364 4.590706 5.262714 5.934191 44 H 11.147111 6.857672 4.779879 5.184206 7.047449 45 H 4.583095 6.842694 5.943353 7.047382 6.647490 46 H 4.597680 5.562933 4.412227 5.915255 3.817454 47 H 2.673675 8.957273 7.720341 9.090139 8.141650 48 H 2.673386 8.041527 6.636325 8.266531 6.066360 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133478 4.671953 2.394814 0.000000 40 H 4.961522 6.181009 6.006832 4.954202 0.000000 41 H 4.504958 6.274167 4.731747 2.501129 4.303173 42 H 6.195795 7.016030 4.496750 5.225013 4.233958 43 H 6.849210 5.674943 6.556672 8.261193 9.375903 44 H 7.091618 8.242642 3.648088 4.460363 6.723915 45 H 7.970096 6.712336 7.409537 9.223192 11.207069 46 H 5.513613 4.974516 4.242477 5.853895 9.416094 47 H 9.700362 8.515572 8.757387 10.637759 13.290270 48 H 7.821817 7.237754 6.324332 7.910285 11.839784 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432905 7.586892 0.000000 44 H 5.409544 4.166842 9.274835 0.000000 45 H 11.589672 9.337613 2.281341 10.236744 0.000000 46 H 8.334576 7.935156 4.777523 7.400622 4.298856 47 H 13.105025 11.246250 4.716266 11.429164 2.459481 48 H 10.351815 10.135746 6.332062 8.995426 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934423047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391826425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001237 -0.000001730 -0.000001401 2 9 0.000000826 -0.000001193 0.000000982 3 9 -0.000000676 0.000000884 0.000002670 4 8 -0.000000548 0.000000776 0.000000574 5 7 0.000000460 -0.000000547 0.000002224 6 7 0.000000160 -0.000000162 -0.000001362 7 7 -0.000000250 0.000000185 0.000002727 8 7 0.000000260 -0.000000385 0.000003963 9 7 -0.000000782 0.000001233 -0.000003389 10 6 -0.000000029 0.000000049 0.000000579 11 6 0.000000188 -0.000000218 -0.000000586 12 6 0.000000494 -0.000000707 0.000001198 13 6 -0.000000209 0.000000253 0.000001150 14 6 -0.000000384 0.000000551 -0.000001251 15 6 0.000000410 -0.000000625 -0.000001124 16 6 0.000000250 -0.000000375 0.000001398 17 6 -0.000000826 0.000001114 0.000001455 18 6 0.000000574 -0.000000692 -0.000001810 19 6 0.000000097 -0.000000169 0.000001846 20 6 -0.000000990 0.000001334 0.000001997 21 6 0.000000602 -0.000000938 0.000003181 22 6 0.000001153 -0.000001550 -0.000001976 23 6 -0.000000514 0.000000691 0.000002161 24 6 0.000000185 -0.000000305 -0.000002201 25 6 -0.000000194 0.000000182 0.000003723 26 6 0.000000578 -0.000000765 -0.000002813 27 6 -0.000000349 0.000000577 -0.000001878 28 6 0.000000339 -0.000000378 -0.000003120 29 6 -0.000000665 0.000000967 -0.000002187 30 6 -0.000000297 0.000000490 -0.000002800 31 6 -0.000000653 0.000000863 -0.000003085 32 1 0.000000531 -0.000000728 -0.000000581 33 1 0.000000549 -0.000000808 0.000000879 34 1 0.000000932 -0.000001348 0.000001107 35 1 -0.000000731 0.000001071 -0.000001318 36 1 -0.000000586 0.000000836 -0.000000892 37 1 -0.000000220 0.000000355 -0.000002078 38 1 -0.000000600 0.000000806 0.000001285 39 1 -0.000001159 0.000001608 0.000001333 40 1 0.000000449 -0.000000677 0.000001990 41 1 -0.000001453 0.000001998 0.000002270 42 1 0.000001004 -0.000001525 0.000003119 43 1 0.000001530 -0.000002106 -0.000002199 44 1 -0.000000583 0.000000712 0.000004230 45 1 0.000001071 -0.000001439 -0.000003019 46 1 -0.000000630 0.000000939 -0.000001434 47 1 0.000000575 -0.000000748 -0.000003568 48 1 -0.000001131 0.000001642 -0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000017 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 18 19 95 DE= 1.00D-11 DEPred=-2.45D-11 R=-4.09D-01 Trust test=-4.09D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00253 0.00334 0.00364 0.00632 Eigenvalues --- 0.00689 0.01002 0.01196 0.01478 0.01546 Eigenvalues --- 0.01819 0.01909 0.01923 0.02049 0.02062 Eigenvalues --- 0.02123 0.02130 0.02163 0.02169 0.02177 Eigenvalues --- 0.02184 0.02197 0.02205 0.02222 0.02232 Eigenvalues --- 0.02245 0.02256 0.02269 0.02278 0.02439 Eigenvalues --- 0.02482 0.02511 0.02782 0.03393 0.04061 Eigenvalues --- 0.04903 0.05121 0.05408 0.05624 0.05662 Eigenvalues --- 0.05682 0.05951 0.06240 0.06699 0.06957 Eigenvalues --- 0.07827 0.08495 0.08733 0.09200 0.12372 Eigenvalues --- 0.13729 0.14695 0.15527 0.15967 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16010 0.16024 Eigenvalues --- 0.16055 0.16113 0.16206 0.16348 0.17229 Eigenvalues --- 0.17752 0.20391 0.20800 0.21661 0.21980 Eigenvalues --- 0.22459 0.22753 0.23100 0.23922 0.24233 Eigenvalues --- 0.24430 0.24783 0.24967 0.25005 0.25252 Eigenvalues --- 0.25387 0.25843 0.26113 0.26437 0.27428 Eigenvalues --- 0.28080 0.28711 0.30881 0.32085 0.32165 Eigenvalues --- 0.33012 0.33657 0.34236 0.34444 0.34453 Eigenvalues --- 0.34575 0.34647 0.34909 0.35165 0.35340 Eigenvalues --- 0.35369 0.35398 0.35468 0.35541 0.35557 Eigenvalues --- 0.35710 0.35917 0.35971 0.36214 0.36302 Eigenvalues --- 0.37404 0.40942 0.41923 0.42179 0.42355 Eigenvalues --- 0.43364 0.44680 0.45036 0.45626 0.46029 Eigenvalues --- 0.46559 0.46585 0.47143 0.47455 0.47808 Eigenvalues --- 0.48742 0.49384 0.49731 0.49849 0.52492 Eigenvalues --- 0.53228 0.53811 0.55152 0.56588 0.61254 Eigenvalues --- 0.63246 0.67002 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.00529723D-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= 1.45318609D-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 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 -0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 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0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.967624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633130 2.627138 2 9 0 -3.562613 -1.017876 1.751507 3 9 0 -6.953659 -0.906177 -1.480689 4 8 0 -0.769905 0.275544 -1.203636 5 7 0 -2.138736 1.986180 0.763982 6 7 0 1.556312 -1.068448 0.257637 7 7 0 -1.855245 2.696679 -0.349380 8 7 0 -3.726369 3.486136 0.631521 9 7 0 8.613562 0.928124 -1.745822 10 6 0 -1.497813 -0.216169 -0.101793 11 6 0 -0.873095 -1.582568 0.305073 12 6 0 -1.381768 0.793727 1.068034 13 6 0 -2.971744 -0.418645 -0.466322 14 6 0 -0.802283 -2.536256 -0.888863 15 6 0 0.489296 -1.406008 0.914283 16 6 0 -3.934333 -0.803302 0.467794 17 6 0 -3.417793 -0.208306 -1.772191 18 6 0 2.655888 -0.964241 1.077973 19 6 0 -5.274496 -0.973789 0.158924 20 6 0 -4.752362 -0.368216 -2.134174 21 6 0 -3.260862 2.458885 1.325288 22 6 0 2.411824 -1.233736 2.402343 23 6 0 -5.660375 -0.748565 -1.155938 24 6 0 3.943019 -0.572128 0.491626 25 6 0 -2.836132 3.584627 -0.383388 26 6 0 5.139555 -0.645158 1.221753 27 6 0 3.982838 -0.109114 -0.832824 28 6 0 6.342449 -0.258851 0.652493 29 6 0 5.180352 0.278353 -1.413926 30 6 0 6.367807 0.206448 -0.671245 31 6 0 7.605527 0.604022 -1.263507 32 1 0 -1.531107 -2.008902 1.069152 33 1 0 -0.331247 1.063727 1.198435 34 1 0 -1.765287 0.383518 2.000832 35 1 0 -0.133754 -2.135257 -1.652105 36 1 0 -1.794012 -2.674825 -1.327433 37 1 0 -0.424519 -3.511298 -0.570386 38 1 0 -0.985361 1.225211 -1.278108 39 1 0 -2.686369 0.082947 -2.517842 40 1 0 -5.988726 -1.269214 0.918757 41 1 0 -5.088826 -0.202982 -3.151946 42 1 0 -3.686940 2.036013 2.224008 43 1 0 3.095117 -1.209384 3.239905 44 1 0 -2.900639 4.328055 -1.165806 45 1 0 5.137218 -1.017728 2.241082 46 1 0 3.057360 -0.055727 -1.396076 47 1 0 7.264107 -0.319677 1.222202 48 1 0 5.203985 0.638302 -2.437565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545749 4.266735 6.301749 0.000000 5 N 4.998357 3.467994 6.048782 2.944740 0.000000 6 N 2.562173 5.332691 8.687216 3.058254 4.820841 7 N 5.869887 4.596385 6.344625 2.787403 1.350834 8 N 7.094546 4.644062 5.845447 4.734594 2.188148 9 N 9.345253 12.817077 15.677159 9.421745 11.091912 10 C 3.815818 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593760 2.916355 6.358587 2.409020 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952733 4.110530 6.391154 2.829549 4.997042 15 C 1.749197 4.155665 7.834750 2.983083 4.293725 16 C 5.234937 1.353564 3.594928 3.737806 3.330631 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255100 9.944522 4.298705 5.638438 19 C 6.554623 2.338549 2.347869 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883944 3.515763 5.730088 4.167410 1.340777 22 C 1.712540 6.013658 10.143841 5.040279 5.810308 23 C 7.505852 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623680 11.078772 5.079775 6.603549 25 C 7.016623 5.125289 6.190753 3.986493 2.087547 26 C 4.702805 8.726241 12.394239 6.453830 7.752871 27 C 4.966827 8.027356 10.984626 4.782680 6.664361 28 C 6.077176 9.994709 13.481691 7.369965 8.774001 29 C 6.285540 9.388269 12.191874 5.953972 7.824896 30 C 6.759531 10.294753 13.392333 7.157873 8.808439 31 C 8.184085 11.681105 14.638913 8.382085 10.048469 32 H 2.797448 2.361092 6.092763 3.311147 4.052533 33 H 3.241739 3.883386 7.410436 2.565852 2.075255 34 H 3.293181 2.292694 6.379930 3.357240 2.058589 35 H 4.400679 4.958849 6.931891 2.533332 5.181087 36 H 4.822414 3.918328 5.456515 3.125507 5.120333 37 H 3.893444 4.632059 7.088370 3.854928 5.911120 38 H 5.145236 4.566425 6.340697 0.976644 2.465660 39 H 6.426917 4.495215 4.501535 2.331751 3.833088 40 H 6.972799 2.577337 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762140 5.369353 42 H 5.780655 3.092726 5.749150 4.832918 2.128638 43 H 2.449417 6.824762 11.106478 6.073588 6.613247 44 H 7.958344 6.126002 6.627467 4.578679 3.128731 45 H 4.435367 8.713595 12.651218 6.959363 8.009044 46 H 4.893289 7.393041 10.047434 3.846392 5.986205 47 H 6.780830 10.862114 14.484284 8.413343 9.692285 48 H 7.109436 9.856190 12.292653 6.110772 8.122944 6 7 8 9 10 6 N 0.000000 7 N 5.116969 0.000000 8 N 6.985037 2.255330 0.000000 9 N 7.602955 10.708583 12.824550 0.000000 10 C 3.191120 2.945122 4.383067 10.307868 0.000000 11 C 2.483664 4.439019 5.825762 10.025288 1.556553 12 C 3.571660 2.419601 3.596771 10.384723 1.549791 13 C 4.631377 3.311418 4.125776 11.733296 1.531780 14 C 3.005310 5.365015 6.865206 10.069481 2.546771 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501059 4.152138 4.297596 12.858756 2.570172 17 C 5.440750 3.592337 4.418365 12.084936 2.544919 18 C 1.375819 5.982474 7.793483 6.859209 4.382316 19 C 6.832177 5.042023 4.744574 14.146501 3.860738 20 C 6.783100 4.579558 4.853634 13.434256 3.840023 21 C 6.065239 2.199277 1.324105 12.360295 3.507252 22 C 2.314948 6.420906 7.942948 7.768041 4.753041 23 C 7.360781 5.196081 4.986791 14.384177 4.326846 24 C 2.448970 6.709117 8.678052 5.391744 5.484661 25 C 6.430830 1.323535 1.353612 11.832528 4.039362 26 C 3.734746 7.909713 9.799009 4.832230 6.781627 27 C 2.827977 6.495337 8.631454 4.832498 5.530226 28 C 4.870161 8.771607 10.742740 3.509812 7.876578 29 C 4.212085 7.515396 9.685215 3.509885 6.823791 30 C 5.063464 8.597874 10.693266 2.592093 7.897522 31 C 6.457866 9.732474 11.845234 1.163531 9.213745 32 H 3.327937 4.925424 5.933476 10.929983 2.141521 33 H 2.999025 2.717505 4.209074 9.417890 2.165549 34 H 4.022431 3.298834 3.917536 11.047829 2.202771 35 H 2.764330 5.292280 7.051374 9.268691 2.819046 36 H 4.039500 5.460164 6.747513 11.021519 2.763134 37 H 3.252204 6.374544 7.830126 10.137900 3.497058 38 H 3.752264 1.945367 4.033806 9.614902 1.929741 39 H 5.198974 3.496369 4.752030 11.357763 2.709138 40 H 7.576607 5.867039 5.273909 15.005169 4.724270 41 H 7.518787 5.168990 5.457152 13.820710 4.711580 42 H 6.402811 3.227060 2.154165 12.972638 3.908191 43 H 3.358825 7.255783 8.682410 7.738195 5.766145 44 H 7.142327 2.102566 2.149661 12.019682 4.873399 45 H 4.093838 8.330777 10.071675 5.636197 7.082033 46 H 2.452247 5.727565 7.916750 5.653465 4.738197 47 H 5.836949 9.732978 11.645758 3.491018 8.861993 48 H 4.845888 7.643962 9.863096 3.491092 7.148430 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403773 5.861123 4.277689 2.217222 19 C 4.445706 4.370804 2.449854 4.851789 5.829124 20 C 4.740600 4.792196 2.440261 4.674861 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400926 22 C 3.912917 4.503591 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183458 6.522002 24 C 4.924504 5.527310 6.982490 5.318029 3.578016 25 C 5.570224 3.465677 4.006426 6.469718 6.135866 26 C 6.153942 6.679946 8.288189 6.583038 4.722112 27 C 5.200573 5.762584 6.971107 5.365774 4.115720 28 C 7.344182 7.806672 9.382509 7.655687 5.970252 29 C 6.562179 7.034710 8.236530 6.632468 5.501239 30 C 7.522263 7.964038 9.362689 7.679842 6.298477 31 C 8.895428 9.286740 10.656454 8.982926 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745378 1.088794 2.861092 4.219336 3.076709 35 H 2.163939 4.187557 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703142 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614357 4.907272 40 H 5.161829 5.049957 3.426965 5.636673 6.479467 41 H 5.623756 5.704730 3.426533 5.379607 7.006921 42 H 4.969323 2.862407 3.711432 6.238338 5.568109 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798488 7.183214 6.978388 45 H 6.339640 6.866920 8.569959 6.883324 4.849158 46 H 4.546826 5.147744 6.111158 4.615965 3.708904 47 H 8.285534 8.718635 10.374659 8.627657 6.868260 48 H 7.027462 7.462273 8.476171 6.967894 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439582 4.090588 6.840094 4.147093 4.710091 22 C 6.648418 7.243112 1.373371 8.011244 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880779 7.709655 1.467740 9.232259 9.085485 25 C 4.602660 4.080863 7.279427 5.197969 4.728863 26 C 9.106531 9.076494 2.508204 10.473303 10.449352 27 C 8.053266 7.460669 2.478545 9.350372 8.835403 28 C 10.292851 10.057036 3.777478 11.649385 11.439943 29 C 9.369542 8.619355 3.758526 10.646387 9.979759 30 C 10.413985 9.856068 4.267156 11.731384 11.230697 31 C 11.753566 11.064909 5.695692 13.054034 12.426613 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612498 5.446813 5.718653 34 H 2.909210 4.161338 4.713270 4.189207 5.156160 35 H 4.551095 3.809524 4.075133 5.572797 4.968537 36 H 3.362500 2.986334 5.339821 4.149283 3.837070 37 H 4.553005 4.616686 4.323597 5.522058 5.572668 38 H 3.982396 2.866325 4.858344 5.029647 4.178774 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347716 4.591189 7.109598 3.980429 5.090107 43 H 7.567210 8.278965 2.219677 8.921792 9.548362 44 H 5.483430 4.605836 7.994869 5.958159 5.140192 45 H 9.245731 9.484183 2.740927 10.617961 10.833675 46 H 7.274383 6.487862 2.665989 8.525298 7.850745 47 H 11.234237 11.094223 4.655314 12.600595 12.476503 48 H 9.696813 8.688758 4.628169 10.915089 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711888 8.834997 0.000000 24 C 7.859893 2.536359 9.745295 0.000000 25 C 2.089800 7.649703 5.229697 8.000071 0.000000 26 C 8.956160 3.029972 11.059051 1.403609 9.169468 27 C 7.982684 3.768177 9.669791 1.403615 7.768144 28 C 10.003115 4.411597 12.148170 2.425137 10.004585 29 C 9.138495 4.951268 10.892313 2.425992 8.732551 30 C 10.088155 5.212569 12.075767 2.799652 9.808539 31 C 11.323461 6.617428 13.335113 4.228213 10.894349 32 H 4.797789 4.233791 4.856988 5.688929 5.924570 33 H 3.247337 3.775205 6.101400 4.630869 3.889929 34 H 2.645799 4.497220 5.139895 5.981281 4.132591 35 H 6.304745 4.871473 5.719496 4.864055 6.452097 36 H 5.961841 5.803190 4.323037 6.375251 6.415447 37 H 6.876155 4.697791 5.948930 5.370472 7.496866 38 H 3.671176 5.579696 5.076069 5.536362 3.129332 39 H 4.554644 7.206486 3.375042 7.309911 4.103667 40 H 4.637373 8.530623 2.164082 9.965336 5.932470 41 H 5.520201 9.390013 2.146713 9.746082 5.204376 42 H 1.080769 6.922283 4.803369 8.247413 3.149698 43 H 7.584222 1.081200 9.807876 2.945857 8.443370 44 H 3.135141 8.478648 5.778262 8.578725 1.081214 45 H 9.135275 2.738692 11.322553 2.164547 9.573077 46 H 7.324550 4.028946 8.748520 2.148134 7.000783 47 H 10.886046 5.076700 13.148450 3.409854 10.946978 48 H 9.440721 5.892825 11.027252 3.411061 8.805904 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810346 6.134354 8.076458 7.512715 8.386275 33 H 5.731536 4.910488 6.825356 6.149712 7.007707 34 H 7.024385 6.427537 8.244152 7.740383 8.562627 35 H 6.187669 4.660773 7.125537 5.841401 6.979683 36 H 7.661086 6.340308 8.715448 7.574331 8.680300 37 H 6.510410 5.573914 7.606951 6.818181 7.743869 38 H 6.874749 5.163496 7.721817 6.239470 7.448170 39 H 8.704010 6.881460 9.575354 7.946201 9.241389 40 H 11.149883 10.190483 12.375363 11.514541 12.545501 41 H 11.133039 9.363879 12.047860 10.426333 11.729278 42 H 9.279020 8.530609 10.407916 9.744373 10.622041 43 H 2.927630 4.311121 4.259505 5.312222 5.292653 44 H 9.750795 8.196438 10.477623 9.042347 10.155605 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322552 3.301125 0.000000 34 H 9.925557 2.578088 1.778482 0.000000 35 H 8.218950 3.061666 4.289298 4.727586 0.000000 36 H 9.955213 2.501238 4.743043 4.520136 1.775669 37 H 9.049746 2.483912 4.905943 4.855761 1.774303 38 H 8.613329 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310104 4.507687 4.621380 3.490812 40 H 13.895143 4.521075 6.126002 4.662600 6.452910 41 H 12.859396 5.808304 6.570002 6.159628 5.525934 42 H 11.905174 4.726801 3.641129 2.544268 6.711846 43 H 6.626685 5.172364 4.590709 5.262715 5.934190 44 H 11.147084 6.857673 4.779879 5.184206 7.047449 45 H 4.583095 6.842689 5.943372 7.047396 6.647474 46 H 4.597680 5.562938 4.412179 5.915222 3.817487 47 H 2.673675 8.957271 7.720348 9.090144 8.141641 48 H 2.673386 8.041531 6.636284 8.266501 6.066386 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821818 0.000000 39 H 3.133477 4.671953 2.394815 0.000000 40 H 4.961525 6.181011 6.006832 4.954202 0.000000 41 H 4.504959 6.274168 4.731748 2.501129 4.303173 42 H 6.195797 7.016031 4.496749 5.225013 4.233960 43 H 6.849210 5.674941 6.556675 8.261196 9.375900 44 H 7.091619 8.242642 3.648087 4.460365 6.723920 45 H 7.970082 6.712313 7.409550 9.223196 11.207069 46 H 5.513638 4.974557 4.242442 5.853889 9.416086 47 H 9.700355 8.515561 8.757394 10.637763 13.290270 48 H 7.821839 7.237789 6.324302 7.910281 11.839776 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432906 7.586893 0.000000 44 H 5.409548 4.166842 9.274837 0.000000 45 H 11.589674 9.337633 2.281350 10.236767 0.000000 46 H 8.334574 7.935111 4.777517 7.400562 4.298856 47 H 13.105028 11.246259 4.716268 11.429175 2.459481 48 H 10.351814 10.135700 6.332056 8.995363 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936626138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394029520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2409 767. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001260 -0.000001734 -0.000001351 2 9 0.000000832 -0.000001204 0.000001037 3 9 -0.000000642 0.000000887 0.000002679 4 8 -0.000000529 0.000000733 0.000000643 5 7 0.000000321 -0.000000538 0.000002391 6 7 0.000000067 -0.000000180 -0.000001403 7 7 -0.000000110 0.000000180 0.000002628 8 7 0.000000303 -0.000000590 0.000004119 9 7 -0.000000785 0.000001224 -0.000003396 10 6 -0.000000049 0.000000048 0.000000513 11 6 0.000000135 -0.000000228 -0.000000615 12 6 0.000000509 -0.000000727 0.000001203 13 6 -0.000000250 0.000000251 0.000001145 14 6 -0.000000383 0.000000553 -0.000001285 15 6 0.000000513 -0.000000585 -0.000001164 16 6 0.000000223 -0.000000345 0.000001248 17 6 -0.000000784 0.000001109 0.000001528 18 6 0.000000450 -0.000000718 -0.000001855 19 6 0.000000179 -0.000000177 0.000001920 20 6 -0.000000945 0.000001351 0.000001989 21 6 0.000000530 -0.000000848 0.000003123 22 6 0.000001135 -0.000001570 -0.000001859 23 6 -0.000000604 0.000000676 0.000002148 24 6 0.000000270 -0.000000296 -0.000002154 25 6 -0.000000269 0.000000279 0.000003700 26 6 0.000000691 -0.000000740 -0.000002742 27 6 -0.000000345 0.000000603 -0.000002061 28 6 0.000000316 -0.000000329 -0.000003191 29 6 -0.000000533 0.000000940 -0.000002137 30 6 -0.000000224 0.000000522 -0.000002867 31 6 -0.000000819 0.000000808 -0.000002988 32 1 0.000000551 -0.000000736 -0.000000588 33 1 0.000000561 -0.000000804 0.000000882 34 1 0.000000943 -0.000001332 0.000001093 35 1 -0.000000736 0.000001064 -0.000001308 36 1 -0.000000566 0.000000842 -0.000000875 37 1 -0.000000224 0.000000366 -0.000002072 38 1 -0.000000616 0.000000818 0.000001275 39 1 -0.000001173 0.000001609 0.000001334 40 1 0.000000434 -0.000000682 0.000001978 41 1 -0.000001469 0.000002003 0.000002249 42 1 0.000001062 -0.000001486 0.000003034 43 1 0.000001532 -0.000002114 -0.000002187 44 1 -0.000000566 0.000000717 0.000004211 45 1 0.000001055 -0.000001401 -0.000003023 46 1 -0.000000649 0.000000904 -0.000001425 47 1 0.000000551 -0.000000729 -0.000003549 48 1 -0.000001152 0.000001603 -0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004211 RMS 0.000001454 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 0.000000040 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 18 19 96 DE= 9.09D-13 DEPred=-2.97D-12 R=-3.06D-01 Trust test=-3.06D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00105 0.00227 0.00357 0.00387 0.00644 Eigenvalues --- 0.00688 0.01009 0.01240 0.01475 0.01548 Eigenvalues --- 0.01819 0.01913 0.01926 0.02049 0.02063 Eigenvalues --- 0.02123 0.02129 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02205 0.02222 0.02236 Eigenvalues --- 0.02245 0.02257 0.02270 0.02282 0.02437 Eigenvalues --- 0.02481 0.02511 0.02783 0.03387 0.04065 Eigenvalues --- 0.04901 0.05132 0.05437 0.05629 0.05662 Eigenvalues --- 0.05681 0.05952 0.06246 0.06706 0.06945 Eigenvalues --- 0.07819 0.08528 0.08741 0.09212 0.12479 Eigenvalues --- 0.14080 0.14786 0.15609 0.15972 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16011 0.16025 Eigenvalues --- 0.16066 0.16116 0.16235 0.16351 0.17226 Eigenvalues --- 0.17792 0.20386 0.20883 0.21732 0.22032 Eigenvalues --- 0.22506 0.22761 0.23156 0.23949 0.24240 Eigenvalues --- 0.24464 0.24777 0.24981 0.25005 0.25241 Eigenvalues --- 0.25410 0.25873 0.26150 0.26489 0.27460 Eigenvalues --- 0.28076 0.28707 0.30914 0.32124 0.32325 Eigenvalues --- 0.33037 0.33709 0.34240 0.34453 0.34461 Eigenvalues --- 0.34576 0.34682 0.34907 0.35223 0.35341 Eigenvalues --- 0.35379 0.35408 0.35470 0.35547 0.35570 Eigenvalues --- 0.35703 0.35922 0.35989 0.36208 0.36334 Eigenvalues --- 0.37459 0.41112 0.41925 0.42351 0.42456 Eigenvalues --- 0.43377 0.44757 0.45042 0.45704 0.46077 Eigenvalues --- 0.46583 0.46836 0.47325 0.47511 0.47816 Eigenvalues --- 0.49125 0.49444 0.49834 0.49911 0.52466 Eigenvalues --- 0.53319 0.53844 0.55396 0.56671 0.61418 Eigenvalues --- 0.63308 0.67172 1.26489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.58290419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22869 0.77131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 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0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000015 0.000004 NO Predicted change in Energy=-1.384213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633124 2.627138 2 9 0 -3.562615 -1.017883 1.751503 3 9 0 -6.953656 -0.906178 -1.480698 4 8 0 -0.769904 0.275553 -1.203631 5 7 0 -2.138742 1.986179 0.763991 6 7 0 1.556314 -1.068446 0.257636 7 7 0 -1.855252 2.696683 -0.349368 8 7 0 -3.726379 3.486131 0.631534 9 7 0 8.613567 0.928106 -1.745829 10 6 0 -1.497813 -0.216166 -0.101791 11 6 0 -0.873093 -1.582565 0.305071 12 6 0 -1.381772 0.793727 1.068040 13 6 0 -2.971743 -0.418642 -0.466323 14 6 0 -0.802279 -2.536249 -0.888868 15 6 0 0.489297 -1.406005 0.914282 16 6 0 -3.934333 -0.803305 0.467791 17 6 0 -3.417791 -0.208299 -1.772192 18 6 0 2.655889 -0.964238 1.077973 19 6 0 -5.274496 -0.973793 0.158918 20 6 0 -4.752359 -0.368210 -2.134177 21 6 0 -3.260870 2.458879 1.325298 22 6 0 2.411825 -1.233731 2.402342 23 6 0 -5.660373 -0.748564 -1.155944 24 6 0 3.943021 -0.572128 0.491625 25 6 0 -2.836142 3.584627 -0.383374 26 6 0 5.139554 -0.645135 1.221760 27 6 0 3.982844 -0.109142 -0.832835 28 6 0 6.342448 -0.258832 0.652499 29 6 0 5.180359 0.278321 -1.413938 30 6 0 6.367811 0.206439 -0.671250 31 6 0 7.605532 0.604008 -1.263512 32 1 0 -1.531105 -2.008903 1.069149 33 1 0 -0.331252 1.063729 1.198443 34 1 0 -1.765292 0.383513 2.000836 35 1 0 -0.133752 -2.135246 -1.652109 36 1 0 -1.794009 -2.674818 -1.327438 37 1 0 -0.424514 -3.511291 -0.570394 38 1 0 -0.985363 1.225219 -1.278100 39 1 0 -2.686366 0.082957 -2.517841 40 1 0 -5.988726 -1.269221 0.918749 41 1 0 -5.088822 -0.202973 -3.151949 42 1 0 -3.686949 2.036003 2.224016 43 1 0 3.095116 -1.209380 3.239905 44 1 0 -2.900650 4.328058 -1.165790 45 1 0 5.137213 -1.017681 2.241097 46 1 0 3.057370 -0.055773 -1.396093 47 1 0 7.264103 -0.319640 1.222215 48 1 0 5.203996 0.638249 -2.437585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545745 4.266735 6.301749 0.000000 5 N 4.998352 3.467994 6.048781 2.944740 0.000000 6 N 2.562173 5.332694 8.687216 3.058255 4.820847 7 N 5.869882 4.596384 6.344623 2.787403 1.350834 8 N 7.094541 4.644060 5.845444 4.734595 2.188148 9 N 9.345254 12.817083 15.677160 9.421749 11.091928 10 C 3.815815 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593755 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952736 4.110529 6.391152 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330631 17 C 6.233200 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255103 9.944522 4.298704 5.638443 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883940 3.515761 5.730086 4.167410 1.340777 22 C 1.712540 6.013660 10.143842 5.040276 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623684 11.078773 5.079775 6.603557 25 C 7.016618 5.125287 6.190749 3.986494 2.087547 26 C 4.702805 8.726242 12.394238 6.453827 7.752867 27 C 4.966828 8.027364 10.984627 4.782688 6.664386 28 C 6.077176 9.994711 13.481691 7.369963 8.774001 29 C 6.285541 9.388277 12.191875 5.953979 7.824921 30 C 6.759532 10.294758 13.392334 7.157876 8.808452 31 C 8.184086 11.681110 14.638913 8.382088 10.048484 32 H 2.797449 2.361093 6.092765 3.311147 4.052532 33 H 3.241733 3.883386 7.410436 2.565852 2.075255 34 H 3.293177 2.292695 6.379930 3.357240 2.058589 35 H 4.400682 4.958848 6.931889 2.533333 5.181088 36 H 4.822416 3.918326 5.456513 3.125509 5.120332 37 H 3.893449 4.632059 7.088368 3.854928 5.911120 38 H 5.145232 4.566425 6.340696 0.976644 2.465660 39 H 6.426915 4.495215 4.501535 2.331752 3.833088 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762141 5.369353 42 H 5.780650 3.092725 5.749149 4.832918 2.128638 43 H 2.449417 6.824763 11.106478 6.073584 6.613246 44 H 7.958339 6.126000 6.627462 4.578679 3.128731 45 H 4.435367 8.713593 12.651218 6.959357 8.009029 46 H 4.893290 7.393052 10.047437 3.846407 5.986243 47 H 6.780830 10.862114 14.484283 8.413338 9.692279 48 H 7.109437 9.856200 12.292655 6.110783 8.122980 6 7 8 9 10 6 N 0.000000 7 N 5.116975 0.000000 8 N 6.985042 2.255330 0.000000 9 N 7.602955 10.708602 12.824571 0.000000 10 C 3.191122 2.945122 4.383066 10.307873 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571665 2.419601 3.596771 10.384735 1.549791 13 C 4.631378 3.311417 4.125775 11.733298 1.531780 14 C 3.005308 5.365015 6.865205 10.069474 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501060 4.152137 4.297594 12.858759 2.570172 17 C 5.440751 3.592336 4.418364 12.084937 2.544919 18 C 1.375819 5.982478 7.793487 6.859209 4.382317 19 C 6.832179 5.042021 4.744570 14.146504 3.860738 20 C 6.783100 4.579557 4.853631 13.434256 3.840023 21 C 6.065244 2.199277 1.324105 12.360314 3.507252 22 C 2.314948 6.420904 7.942947 7.768042 4.753040 23 C 7.360781 5.196079 4.986788 14.384178 4.326846 24 C 2.448970 6.709126 8.678061 5.391744 5.484663 25 C 6.430836 1.323535 1.353612 11.832549 4.039361 26 C 3.734747 7.909709 9.799005 4.832230 6.781625 27 C 2.827975 6.495365 8.631483 4.832498 5.530234 28 C 4.870162 8.771608 10.742741 3.509812 7.876578 29 C 4.212083 7.515425 9.685246 3.509885 6.823799 30 C 5.063464 8.597889 10.693283 2.592093 7.897526 31 C 6.457866 9.732491 11.845254 1.163531 9.213749 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999032 2.717506 4.209075 9.417904 2.165549 34 H 4.022436 3.298834 3.917536 11.047841 2.202771 35 H 2.764328 5.292281 7.051374 9.268684 2.819046 36 H 4.039499 5.460164 6.747511 11.021513 2.763135 37 H 3.252200 6.374544 7.830125 10.137890 3.497058 38 H 3.752267 1.945368 4.033807 9.614910 1.929741 39 H 5.198974 3.496368 4.752029 11.357763 2.709138 40 H 7.576609 5.867037 5.273905 15.005172 4.724270 41 H 7.518786 5.168988 5.457150 13.820709 4.711580 42 H 6.402816 3.227060 2.154165 12.972656 3.908191 43 H 3.358825 7.255781 8.682409 7.738197 5.766144 44 H 7.142333 2.102566 2.149661 12.019705 4.873398 45 H 4.093841 8.330761 10.071658 5.636196 7.082028 46 H 2.452243 5.727608 7.916792 5.653465 4.738210 47 H 5.836950 9.732971 11.645751 3.491018 8.861991 48 H 4.845885 7.644003 9.863139 3.491092 7.148440 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665164 4.403776 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829124 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527317 6.982491 5.318026 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153943 6.679943 8.288188 6.583042 4.722113 27 C 5.200571 5.762604 6.971113 5.365762 4.115719 28 C 7.344183 7.806672 9.382509 7.655689 5.970253 29 C 6.562177 7.034730 8.236535 6.632455 5.501238 30 C 7.522262 7.964049 9.362692 7.679837 6.298477 31 C 8.895428 9.286751 10.656457 8.982920 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745378 1.088794 2.861093 4.219336 3.076710 35 H 2.163940 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614357 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479468 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568110 43 H 4.949668 5.363951 7.153194 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339643 6.866908 8.569956 6.883335 4.849161 46 H 4.546822 5.147774 6.111166 4.615943 3.708902 47 H 8.285536 8.718630 10.374658 8.627662 6.868261 48 H 7.027459 7.462299 8.476178 6.967876 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090588 6.840098 4.147092 4.710089 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602657 4.080861 7.279431 5.197966 4.728861 26 C 9.106531 9.076492 2.508205 10.473303 10.449351 27 C 8.053272 7.460672 2.478545 9.350377 8.835405 28 C 10.292852 10.057035 3.777479 11.649386 11.439942 29 C 9.369548 8.619358 3.758526 10.646392 9.979761 30 C 10.413989 9.856068 4.267157 11.731387 11.230697 31 C 11.753570 11.064910 5.695692 13.054036 12.426613 32 H 2.755105 3.856808 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612502 5.446813 5.718653 34 H 2.909210 4.161338 4.713274 4.189207 5.156161 35 H 4.551094 3.809522 4.075132 5.572795 4.968535 36 H 3.362498 2.986333 5.339820 4.149281 3.837069 37 H 4.553004 4.616685 4.323595 5.522057 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591189 7.109603 3.980428 5.090107 43 H 7.567210 8.278964 2.219678 8.921793 9.548361 44 H 5.483427 4.605833 7.994873 5.958156 5.140188 45 H 9.245730 9.484180 2.740927 10.617960 10.833673 46 H 7.274392 6.487867 2.665989 8.525304 7.850748 47 H 11.234236 11.094221 4.655314 12.600595 12.476501 48 H 9.696820 8.688762 4.628169 10.915094 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859902 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229694 8.000080 0.000000 26 C 8.956157 3.029971 11.059050 1.403609 9.169463 27 C 7.982711 3.768179 9.669794 1.403615 7.768173 28 C 10.003116 4.411596 12.148170 2.425137 10.004585 29 C 9.138523 4.951270 10.892315 2.425992 8.732583 30 C 10.088171 5.212570 12.075768 2.799652 9.808556 31 C 11.323479 6.617429 13.335113 4.228213 10.894369 32 H 4.797788 4.233791 4.856990 5.688928 5.924569 33 H 3.247337 3.775204 6.101400 4.630878 3.889929 34 H 2.645799 4.497220 5.139895 5.981287 4.132591 35 H 6.304745 4.871474 5.719494 4.864052 6.452097 36 H 5.961840 5.803191 4.323036 6.375249 6.415446 37 H 6.876155 4.697793 5.948929 5.370468 7.496865 38 H 3.671176 5.579693 5.076068 5.536366 3.129333 39 H 4.554644 7.206484 3.375042 7.309910 4.103666 40 H 4.637372 8.530625 2.164082 9.965338 5.932467 41 H 5.520200 9.390012 2.146713 9.746081 5.204373 42 H 1.080769 6.922282 4.803369 8.247421 3.149698 43 H 7.584221 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478647 5.778258 8.578734 1.081214 45 H 9.135259 2.738689 11.322552 2.164548 9.573060 46 H 7.324589 4.028948 8.748524 2.148134 7.000828 47 H 10.886040 5.076699 13.148449 3.409854 10.946971 48 H 9.440759 5.892828 11.027255 3.411061 8.805949 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512713 8.386274 33 H 5.731533 4.910513 6.825357 6.149736 7.007720 34 H 7.024383 6.427555 8.244153 7.740401 8.562637 35 H 6.187673 4.660759 7.125540 5.841387 6.979677 36 H 7.661091 6.340296 8.715450 7.574319 8.680295 37 H 6.510416 5.573895 7.606953 6.818162 7.743860 38 H 6.874745 5.163513 7.721815 6.239486 7.448177 39 H 8.704008 6.881462 9.575352 7.946202 9.241389 40 H 11.149884 10.190488 12.375364 11.514546 12.545504 41 H 11.133037 9.363879 12.047858 10.426333 11.729277 42 H 9.279017 8.530634 10.407917 9.744398 10.622055 43 H 2.927628 4.311125 4.259504 5.312226 5.292656 44 H 9.750790 8.196468 10.477623 9.042381 10.155623 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322566 3.301125 0.000000 34 H 9.925569 2.578088 1.778482 0.000000 35 H 8.218943 3.061666 4.289299 4.727587 0.000000 36 H 9.955207 2.501238 4.743043 4.520135 1.775669 37 H 9.049737 2.483912 4.905944 4.855761 1.774303 38 H 8.613337 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310104 4.507687 4.621380 3.490810 40 H 13.895146 4.521076 6.126002 4.662601 6.452908 41 H 12.859395 5.808305 6.570002 6.159628 5.525932 42 H 11.905191 4.726800 3.641129 2.544267 6.711845 43 H 6.626688 5.172364 4.590707 5.262715 5.934191 44 H 11.147105 6.857673 4.779879 5.184206 7.047449 45 H 4.583095 6.842693 5.943358 7.047385 6.647486 46 H 4.597680 5.562934 4.412217 5.915248 3.817462 47 H 2.673675 8.957273 7.720343 9.090140 8.141647 48 H 2.673386 8.041528 6.636316 8.266525 6.066366 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671953 2.394814 0.000000 40 H 4.961523 6.181009 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731747 2.501129 4.303173 42 H 6.195795 7.016030 4.496750 5.225013 4.233959 43 H 6.849210 5.674943 6.556673 8.261193 9.375902 44 H 7.091618 8.242642 3.648088 4.460363 6.723917 45 H 7.970093 6.712331 7.409540 9.223193 11.207069 46 H 5.513618 4.974526 4.242469 5.853893 9.416093 47 H 9.700360 8.515570 8.757388 10.637760 13.290270 48 H 7.821822 7.237762 6.324325 7.910284 11.839782 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432905 7.586893 0.000000 44 H 5.409545 4.166842 9.274836 0.000000 45 H 11.589672 9.337618 2.281343 10.236750 0.000000 46 H 8.334575 7.935146 4.777522 7.400608 4.298856 47 H 13.105026 11.246253 4.716266 11.429167 2.459481 48 H 10.351815 10.135735 6.332061 8.995412 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934942390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392345770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001262 -0.000001727 -0.000001391 2 9 0.000000841 -0.000001202 0.000001042 3 9 -0.000000661 0.000000887 0.000002675 4 8 -0.000000556 0.000000761 0.000000581 5 7 0.000000326 -0.000000482 0.000002289 6 7 0.000000111 -0.000000171 -0.000001414 7 7 -0.000000186 0.000000188 0.000002669 8 7 0.000000242 -0.000000481 0.000004091 9 7 -0.000000815 0.000001215 -0.000003375 10 6 -0.000000037 0.000000040 0.000000576 11 6 0.000000172 -0.000000225 -0.000000616 12 6 0.000000501 -0.000000735 0.000001200 13 6 -0.000000194 0.000000263 0.000001128 14 6 -0.000000380 0.000000563 -0.000001261 15 6 0.000000455 -0.000000604 -0.000001126 16 6 0.000000229 -0.000000358 0.000001312 17 6 -0.000000812 0.000001112 0.000001484 18 6 0.000000538 -0.000000692 -0.000001828 19 6 0.000000076 -0.000000172 0.000001830 20 6 -0.000000980 0.000001335 0.000002009 21 6 0.000000598 -0.000000941 0.000003187 22 6 0.000001128 -0.000001572 -0.000001886 23 6 -0.000000520 0.000000683 0.000002184 24 6 0.000000258 -0.000000294 -0.000002181 25 6 -0.000000144 0.000000187 0.000003665 26 6 0.000000582 -0.000000766 -0.000002781 27 6 -0.000000378 0.000000572 -0.000001906 28 6 0.000000309 -0.000000375 -0.000003101 29 6 -0.000000639 0.000000966 -0.000002200 30 6 -0.000000278 0.000000501 -0.000002820 31 6 -0.000000607 0.000000883 -0.000003106 32 1 0.000000528 -0.000000732 -0.000000573 33 1 0.000000556 -0.000000804 0.000000879 34 1 0.000000939 -0.000001342 0.000001101 35 1 -0.000000740 0.000001065 -0.000001306 36 1 -0.000000579 0.000000837 -0.000000888 37 1 -0.000000220 0.000000356 -0.000002076 38 1 -0.000000598 0.000000814 0.000001288 39 1 -0.000001167 0.000001606 0.000001335 40 1 0.000000454 -0.000000676 0.000001986 41 1 -0.000001456 0.000002000 0.000002264 42 1 0.000001029 -0.000001500 0.000003068 43 1 0.000001529 -0.000002108 -0.000002206 44 1 -0.000000584 0.000000732 0.000004207 45 1 0.000001065 -0.000001431 -0.000003036 46 1 -0.000000644 0.000000933 -0.000001434 47 1 0.000000583 -0.000000747 -0.000003560 48 1 -0.000001137 0.000001636 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004207 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000007 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 18 19 97 DE= -5.00D-12 DEPred=-1.38D-11 R= 3.61D-01 Trust test= 3.61D-01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00239 0.00343 0.00364 0.00634 Eigenvalues --- 0.00689 0.01004 0.01198 0.01476 0.01546 Eigenvalues --- 0.01818 0.01911 0.01923 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02162 0.02170 0.02177 Eigenvalues --- 0.02184 0.02197 0.02205 0.02222 0.02233 Eigenvalues --- 0.02245 0.02256 0.02269 0.02278 0.02437 Eigenvalues --- 0.02484 0.02511 0.02782 0.03393 0.04062 Eigenvalues --- 0.04903 0.05125 0.05408 0.05624 0.05662 Eigenvalues --- 0.05682 0.05953 0.06246 0.06700 0.06961 Eigenvalues --- 0.07826 0.08490 0.08743 0.09201 0.12379 Eigenvalues --- 0.13745 0.14679 0.15544 0.15968 0.15999 Eigenvalues --- 0.16000 0.16003 0.16007 0.16009 0.16026 Eigenvalues --- 0.16058 0.16113 0.16203 0.16349 0.17229 Eigenvalues --- 0.17760 0.20398 0.20819 0.21705 0.21989 Eigenvalues --- 0.22459 0.22756 0.23116 0.23924 0.24241 Eigenvalues --- 0.24441 0.24784 0.24968 0.25005 0.25244 Eigenvalues --- 0.25395 0.25841 0.26125 0.26444 0.27427 Eigenvalues --- 0.28083 0.28714 0.30905 0.32086 0.32187 Eigenvalues --- 0.33028 0.33673 0.34240 0.34443 0.34453 Eigenvalues --- 0.34576 0.34662 0.34912 0.35186 0.35338 Eigenvalues --- 0.35368 0.35392 0.35464 0.35541 0.35557 Eigenvalues --- 0.35693 0.35915 0.35976 0.36214 0.36309 Eigenvalues --- 0.37420 0.41013 0.41942 0.42327 0.42356 Eigenvalues --- 0.43374 0.44652 0.45039 0.45620 0.45859 Eigenvalues --- 0.46554 0.46593 0.47112 0.47453 0.47808 Eigenvalues --- 0.48793 0.49361 0.49717 0.49860 0.52478 Eigenvalues --- 0.53252 0.53822 0.55159 0.56591 0.61291 Eigenvalues --- 0.63280 0.67000 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.01165751D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36954786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 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2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 -0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 -0.00000 0.00000 0.00000 0.00000 3.00613 D9 0.01314 0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01167 0.00000 0.00000 0.00000 0.00000 -1.01167 D11 1.06825 0.00000 0.00000 0.00000 0.00000 1.06826 D12 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D13 1.94710 0.00000 0.00000 0.00000 0.00000 1.94710 D14 -2.25616 0.00000 0.00000 0.00000 0.00000 -2.25616 D15 -0.18830 0.00000 0.00000 0.00000 0.00000 -0.18830 D16 -0.02039 -0.00000 0.00000 -0.00000 -0.00000 -0.02039 D17 3.12985 0.00000 0.00000 0.00000 0.00000 3.12985 D18 -2.99381 0.00000 0.00000 -0.00000 -0.00000 -2.99381 D19 0.15643 0.00000 0.00000 -0.00000 -0.00000 0.15643 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12686 0.00000 0.00000 0.00000 0.00000 3.12686 D22 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D24 -0.00201 -0.00000 0.00000 0.00000 0.00000 -0.00201 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 0.01769 -0.00000 0.00000 0.00000 0.00000 0.01769 D27 -3.13301 -0.00000 0.00000 0.00000 0.00000 -3.13301 D28 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 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0.00000 0.00000 1.20580 D48 -3.05703 -0.00000 0.00000 0.00000 0.00000 -3.05703 D49 0.07323 0.00000 0.00000 0.00000 0.00000 0.07323 D50 1.15573 0.00000 0.00000 0.00000 0.00000 1.15573 D51 -1.99719 0.00000 0.00000 0.00000 0.00000 -1.99719 D52 -0.95578 -0.00000 0.00000 0.00000 0.00000 -0.95578 D53 2.17448 -0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.11578 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98277 0.00000 0.00000 0.00000 0.00000 -0.98277 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05355 -0.00000 0.00000 -0.00000 -0.00000 -1.05355 D58 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D59 1.03879 -0.00000 0.00000 -0.00000 -0.00000 1.03879 D60 -3.12176 0.00000 0.00000 0.00000 0.00000 -3.12176 D61 1.06287 0.00000 0.00000 0.00000 0.00000 1.06287 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87920 0.00000 0.00000 0.00000 0.00000 1.87920 D64 -1.25125 0.00000 0.00000 0.00000 0.00000 -1.25125 D65 -2.23764 0.00000 0.00000 0.00000 0.00000 -2.23764 D66 0.91509 0.00000 0.00000 0.00000 0.00000 0.91509 D67 -0.15525 0.00000 0.00000 0.00000 0.00000 -0.15525 D68 2.99748 -0.00000 0.00000 0.00000 0.00000 2.99748 D69 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D70 3.12623 0.00000 0.00000 0.00000 0.00000 3.12623 D71 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D73 -3.12844 -0.00000 0.00000 -0.00000 -0.00000 -3.12844 D74 0.01973 0.00000 0.00000 -0.00000 -0.00000 0.01973 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 -0.00000 0.00000 0.00000 0.00000 -0.00596 D85 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D86 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D87 3.13050 -0.00000 0.00000 -0.00000 -0.00000 3.13050 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96769 0.00000 0.00000 0.00000 0.00000 -2.96769 D90 0.17594 0.00000 0.00000 0.00000 0.00000 0.17595 D91 0.18848 0.00000 0.00000 0.00000 0.00000 0.18848 D92 -2.95107 0.00000 0.00000 0.00000 0.00000 -2.95107 D93 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 -0.00000 0.00000 0.00000 0.00000 -3.13172 D102 0.02247 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.515902D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633125 2.627138 2 9 0 -3.562614 -1.017882 1.751504 3 9 0 -6.953656 -0.906178 -1.480697 4 8 0 -0.769905 0.275552 -1.203632 5 7 0 -2.138741 1.986179 0.763990 6 7 0 1.556313 -1.068446 0.257636 7 7 0 -1.855252 2.696682 -0.349370 8 7 0 -3.726378 3.486131 0.631532 9 7 0 8.613567 0.928108 -1.745828 10 6 0 -1.497813 -0.216166 -0.101791 11 6 0 -0.873094 -1.582565 0.305071 12 6 0 -1.381771 0.793727 1.068039 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802280 -2.536250 -0.888867 15 6 0 0.489297 -1.406005 0.914282 16 6 0 -3.934333 -0.803304 0.467791 17 6 0 -3.417791 -0.208301 -1.772192 18 6 0 2.655889 -0.964238 1.077973 19 6 0 -5.274496 -0.973792 0.158919 20 6 0 -4.752359 -0.368211 -2.134177 21 6 0 -3.260869 2.458880 1.325297 22 6 0 2.411825 -1.233732 2.402342 23 6 0 -5.660374 -0.748564 -1.155944 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836141 3.584627 -0.383376 26 6 0 5.139554 -0.645139 1.221759 27 6 0 3.982843 -0.109138 -0.832833 28 6 0 6.342449 -0.258835 0.652498 29 6 0 5.180358 0.278326 -1.413936 30 6 0 6.367810 0.206440 -0.671249 31 6 0 7.605531 0.604010 -1.263512 32 1 0 -1.531105 -2.008902 1.069149 33 1 0 -0.331251 1.063729 1.198441 34 1 0 -1.765291 0.383514 2.000835 35 1 0 -0.133752 -2.135248 -1.652108 36 1 0 -1.794009 -2.674819 -1.327437 37 1 0 -0.424515 -3.511292 -0.570393 38 1 0 -0.985362 1.225218 -1.278102 39 1 0 -2.686366 0.082955 -2.517841 40 1 0 -5.988726 -1.269220 0.918750 41 1 0 -5.088823 -0.202975 -3.151949 42 1 0 -3.686947 2.036004 2.224016 43 1 0 3.095117 -1.209380 3.239905 44 1 0 -2.900649 4.328058 -1.165792 45 1 0 5.137214 -1.017689 2.241094 46 1 0 3.057368 -0.055765 -1.396090 47 1 0 7.264104 -0.319646 1.222213 48 1 0 5.203994 0.638257 -2.437582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545746 4.266735 6.301749 0.000000 5 N 4.998353 3.467993 6.048781 2.944740 0.000000 6 N 2.562173 5.332694 8.687216 3.058255 4.820846 7 N 5.869883 4.596384 6.344623 2.787403 1.350834 8 N 7.094541 4.644059 5.845444 4.734595 2.188148 9 N 9.345254 12.817082 15.677160 9.421748 11.091926 10 C 3.815816 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593756 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826788 14 C 3.952735 4.110529 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330631 17 C 6.233200 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255103 9.944522 4.298705 5.638442 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883940 3.515761 5.730087 4.167410 1.340777 22 C 1.712540 6.013660 10.143842 5.040277 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623683 11.078773 5.079776 6.603556 25 C 7.016619 5.125287 6.190750 3.986494 2.087547 26 C 4.702805 8.726242 12.394238 6.453828 7.752868 27 C 4.966828 8.027362 10.984627 4.782687 6.664383 28 C 6.077176 9.994711 13.481691 7.369963 8.774001 29 C 6.285540 9.388276 12.191875 5.953979 7.824918 30 C 6.759532 10.294758 13.392334 7.157876 8.808451 31 C 8.184086 11.681110 14.638913 8.382088 10.048482 32 H 2.797449 2.361093 6.092764 3.311147 4.052533 33 H 3.241735 3.883386 7.410436 2.565852 2.075255 34 H 3.293178 2.292695 6.379930 3.357240 2.058589 35 H 4.400681 4.958848 6.931889 2.533333 5.181088 36 H 4.822416 3.918326 5.456513 3.125508 5.120333 37 H 3.893448 4.632059 7.088369 3.854928 5.911120 38 H 5.145233 4.566425 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369353 42 H 5.780650 3.092725 5.749150 4.832918 2.128638 43 H 2.449417 6.824763 11.106478 6.073585 6.613246 44 H 7.958340 6.126000 6.627462 4.578680 3.128731 45 H 4.435367 8.713594 12.651218 6.959358 8.009031 46 H 4.893290 7.393050 10.047436 3.846405 5.986238 47 H 6.780830 10.862114 14.484283 8.413339 9.692280 48 H 7.109437 9.856199 12.292655 6.110782 8.122975 6 7 8 9 10 6 N 0.000000 7 N 5.116974 0.000000 8 N 6.985042 2.255330 0.000000 9 N 7.602955 10.708600 12.824569 0.000000 10 C 3.191122 2.945122 4.383066 10.307872 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571664 2.419601 3.596771 10.384733 1.549791 13 C 4.631378 3.311417 4.125775 11.733298 1.531780 14 C 3.005308 5.365015 6.865205 10.069475 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501060 4.152137 4.297594 12.858759 2.570172 17 C 5.440751 3.592336 4.418364 12.084936 2.544919 18 C 1.375819 5.982478 7.793487 6.859209 4.382317 19 C 6.832178 5.042021 4.744571 14.146504 3.860738 20 C 6.783100 4.579557 4.853632 13.434256 3.840023 21 C 6.065243 2.199277 1.324105 12.360311 3.507252 22 C 2.314948 6.420905 7.942947 7.768042 4.753041 23 C 7.360781 5.196079 4.986788 14.384177 4.326846 24 C 2.448970 6.709125 8.678060 5.391744 5.484663 25 C 6.430835 1.323535 1.353612 11.832547 4.039361 26 C 3.734747 7.909710 9.799006 4.832230 6.781626 27 C 2.827975 6.495361 8.631479 4.832498 5.530233 28 C 4.870162 8.771608 10.742741 3.509812 7.876578 29 C 4.212084 7.515421 9.685242 3.509885 6.823798 30 C 5.063464 8.597887 10.693281 2.592093 7.897526 31 C 6.457866 9.732489 11.845251 1.163531 9.213748 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999031 2.717506 4.209074 9.417902 2.165549 34 H 4.022436 3.298834 3.917536 11.047839 2.202771 35 H 2.764328 5.292281 7.051374 9.268685 2.819046 36 H 4.039499 5.460164 6.747512 11.021514 2.763135 37 H 3.252200 6.374544 7.830126 10.137891 3.497058 38 H 3.752266 1.945368 4.033807 9.614909 1.929741 39 H 5.198974 3.496368 4.752030 11.357763 2.709138 40 H 7.576609 5.867037 5.273906 15.005172 4.724270 41 H 7.518786 5.168989 5.457151 13.820709 4.711580 42 H 6.402815 3.227060 2.154165 12.972653 3.908191 43 H 3.358825 7.255782 8.682409 7.738197 5.766144 44 H 7.142333 2.102566 2.149661 12.019703 4.873399 45 H 4.093841 8.330764 10.071661 5.636196 7.082029 46 H 2.452244 5.727602 7.916786 5.653465 4.738208 47 H 5.836950 9.732973 11.645752 3.491018 8.861991 48 H 4.845886 7.643997 9.863133 3.491092 7.148439 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403776 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829124 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527316 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006425 6.469718 6.135867 26 C 6.153943 6.679944 8.288188 6.583041 4.722113 27 C 5.200571 5.762601 6.971112 5.365764 4.115719 28 C 7.344182 7.806673 9.382509 7.655689 5.970253 29 C 6.562178 7.034727 8.236534 6.632457 5.501238 30 C 7.522263 7.964047 9.362691 7.679837 6.298477 31 C 8.895428 9.286750 10.656456 8.982921 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187908 2.617944 34 H 2.745378 1.088794 2.861093 4.219336 3.076710 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636672 6.479468 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568110 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798487 7.183213 6.978389 45 H 6.339643 6.866910 8.569957 6.883333 4.849160 46 H 4.546823 5.147770 6.111165 4.615947 3.708903 47 H 8.285536 8.718631 10.374658 8.627661 6.868261 48 H 7.027460 7.462295 8.476177 6.967879 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090588 6.840098 4.147092 4.710090 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602658 4.080861 7.279431 5.197966 4.728861 26 C 9.106531 9.076493 2.508205 10.473303 10.449351 27 C 8.053271 7.460672 2.478545 9.350376 8.835405 28 C 10.292852 10.057035 3.777478 11.649386 11.439942 29 C 9.369547 8.619357 3.758526 10.646391 9.979761 30 C 10.413988 9.856068 4.267157 11.731386 11.230697 31 C 11.753570 11.064910 5.695692 13.054036 12.426613 32 H 2.755105 3.856808 4.315359 3.989103 4.830077 33 H 4.123331 4.468719 3.612502 5.446813 5.718653 34 H 2.909211 4.161338 4.713273 4.189207 5.156161 35 H 4.551094 3.809522 4.075132 5.572795 4.968535 36 H 3.362498 2.986333 5.339820 4.149281 3.837069 37 H 4.553004 4.616685 4.323595 5.522058 5.572667 38 H 3.982395 2.866324 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347715 4.591189 7.109602 3.980429 5.090108 43 H 7.567210 8.278964 2.219678 8.921793 9.548361 44 H 5.483427 4.605833 7.994873 5.958156 5.140189 45 H 9.245730 9.484181 2.740927 10.617961 10.833673 46 H 7.274390 6.487866 2.665989 8.525303 7.850748 47 H 11.234236 11.094221 4.655314 12.600595 12.476502 48 H 9.696819 8.688762 4.628169 10.915094 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711887 8.834997 0.000000 24 C 7.859901 2.536360 9.745296 0.000000 25 C 2.089800 7.649703 5.229694 8.000079 0.000000 26 C 8.956157 3.029971 11.059051 1.403609 9.169465 27 C 7.982707 3.768179 9.669793 1.403615 7.768169 28 C 10.003117 4.411596 12.148170 2.425137 10.004586 29 C 9.138519 4.951270 10.892315 2.425992 8.732579 30 C 10.088169 5.212570 12.075768 2.799652 9.808554 31 C 11.323476 6.617429 13.335113 4.228213 10.894367 32 H 4.797788 4.233791 4.856989 5.688928 5.924569 33 H 3.247337 3.775204 6.101400 4.630876 3.889929 34 H 2.645799 4.497220 5.139895 5.981286 4.132591 35 H 6.304745 4.871474 5.719494 4.864053 6.452097 36 H 5.961840 5.803191 4.323036 6.375249 6.415446 37 H 6.876155 4.697792 5.948929 5.370468 7.496865 38 H 3.671176 5.579694 5.076068 5.536366 3.129333 39 H 4.554644 7.206485 3.375042 7.309910 4.103667 40 H 4.637372 8.530625 2.164082 9.965338 5.932467 41 H 5.520201 9.390012 2.146713 9.746081 5.204373 42 H 1.080769 6.922282 4.803370 8.247420 3.149698 43 H 7.584221 1.081200 9.807877 2.945858 8.443370 44 H 3.135141 8.478647 5.778258 8.578733 1.081214 45 H 9.135262 2.738690 11.322552 2.164548 9.573063 46 H 7.324583 4.028948 8.748524 2.148134 7.000821 47 H 10.886041 5.076699 13.148449 3.409854 10.946973 48 H 9.440754 5.892827 11.027255 3.411061 8.805942 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512714 8.386274 33 H 5.731534 4.910510 6.825357 6.149732 7.007718 34 H 7.024384 6.427552 8.244153 7.740398 8.562635 35 H 6.187672 4.660761 7.125539 5.841389 6.979678 36 H 7.661090 6.340298 8.715450 7.574321 8.680296 37 H 6.510415 5.573898 7.606953 6.818164 7.743861 38 H 6.874746 5.163510 7.721816 6.239484 7.448176 39 H 8.704008 6.881461 9.575352 7.946202 9.241389 40 H 11.149884 10.190487 12.375364 11.514546 12.545504 41 H 11.133037 9.363879 12.047859 10.426333 11.729277 42 H 9.279018 8.530630 10.407917 9.744395 10.622053 43 H 2.927629 4.311124 4.259505 5.312226 5.292655 44 H 9.750792 8.196464 10.477624 9.042376 10.155621 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322564 3.301125 0.000000 34 H 9.925567 2.578088 1.778482 0.000000 35 H 8.218944 3.061666 4.289299 4.727586 0.000000 36 H 9.955207 2.501238 4.743043 4.520135 1.775669 37 H 9.049738 2.483911 4.905944 4.855761 1.774303 38 H 8.613336 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310104 4.507687 4.621380 3.490810 40 H 13.895146 4.521076 6.126002 4.662601 6.452909 41 H 12.859395 5.808304 6.570002 6.159628 5.525932 42 H 11.905189 4.726800 3.641129 2.544267 6.711846 43 H 6.626687 5.172364 4.590708 5.262715 5.934191 44 H 11.147103 6.857673 4.779879 5.184206 7.047449 45 H 4.583095 6.842693 5.943361 7.047387 6.647484 46 H 4.597680 5.562935 4.412211 5.915244 3.817465 47 H 2.673675 8.957272 7.720344 9.090141 8.141646 48 H 2.673386 8.041528 6.636311 8.266521 6.066369 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821818 0.000000 39 H 3.133477 4.671953 2.394814 0.000000 40 H 4.961523 6.181010 6.006832 4.954202 0.000000 41 H 4.504958 6.274167 4.731747 2.501129 4.303173 42 H 6.195796 7.016030 4.496750 5.225014 4.233960 43 H 6.849210 5.674942 6.556673 8.261194 9.375902 44 H 7.091619 8.242642 3.648088 4.460364 6.723917 45 H 7.970091 6.712328 7.409542 9.223193 11.207069 46 H 5.513621 4.974530 4.242465 5.853893 9.416092 47 H 9.700359 8.515568 8.757390 10.637761 13.290270 48 H 7.821824 7.237766 6.324322 7.910284 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432906 7.586893 0.000000 44 H 5.409545 4.166842 9.274837 0.000000 45 H 11.589672 9.337620 2.281344 10.236753 0.000000 46 H 8.334575 7.935141 4.777521 7.400602 4.298856 47 H 13.105026 11.246254 4.716266 11.429169 2.459481 48 H 10.351815 10.135730 6.332060 8.995405 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935037683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392441073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001261 -0.000001717 -0.000001429 2 9 0.000000849 -0.000001207 0.000001054 3 9 -0.000000626 0.000000890 0.000002685 4 8 -0.000000558 0.000000782 0.000000580 5 7 0.000000457 -0.000000473 0.000002131 6 7 0.000000141 -0.000000164 -0.000001421 7 7 -0.000000289 0.000000204 0.000002765 8 7 0.000000143 -0.000000373 0.000004049 9 7 -0.000000770 0.000001227 -0.000003397 10 6 0.000000002 0.000000063 0.000000584 11 6 0.000000194 -0.000000225 -0.000000606 12 6 0.000000480 -0.000000708 0.000001217 13 6 -0.000000153 0.000000265 0.000001135 14 6 -0.000000377 0.000000554 -0.000001261 15 6 0.000000374 -0.000000634 -0.000001078 16 6 0.000000189 -0.000000374 0.000001357 17 6 -0.000000863 0.000001121 0.000001418 18 6 0.000000617 -0.000000684 -0.000001775 19 6 0.000000063 -0.000000173 0.000001813 20 6 -0.000000995 0.000001327 0.000002035 21 6 0.000000613 -0.000000992 0.000003225 22 6 0.000001127 -0.000001561 -0.000001940 23 6 -0.000000527 0.000000689 0.000002147 24 6 0.000000229 -0.000000298 -0.000002196 25 6 -0.000000016 0.000000099 0.000003643 26 6 0.000000554 -0.000000752 -0.000002792 27 6 -0.000000364 0.000000556 -0.000001886 28 6 0.000000318 -0.000000363 -0.000003104 29 6 -0.000000643 0.000000948 -0.000002194 30 6 -0.000000250 0.000000509 -0.000002838 31 6 -0.000000696 0.000000856 -0.000003061 32 1 0.000000523 -0.000000731 -0.000000575 33 1 0.000000545 -0.000000815 0.000000877 34 1 0.000000937 -0.000001352 0.000001109 35 1 -0.000000736 0.000001069 -0.000001313 36 1 -0.000000586 0.000000837 -0.000000890 37 1 -0.000000221 0.000000357 -0.000002075 38 1 -0.000000598 0.000000803 0.000001290 39 1 -0.000001159 0.000001610 0.000001339 40 1 0.000000457 -0.000000678 0.000001988 41 1 -0.000001448 0.000002000 0.000002274 42 1 0.000000998 -0.000001520 0.000003115 43 1 0.000001525 -0.000002107 -0.000002214 44 1 -0.000000600 0.000000738 0.000004218 45 1 0.000001067 -0.000001417 -0.000003028 46 1 -0.000000635 0.000000924 -0.000001439 47 1 0.000000578 -0.000000733 -0.000003558 48 1 -0.000001134 0.000001623 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001454 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 18 19 98 Trust test= 0.00D+00 RLast= 6.99D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00229 0.00352 0.00380 0.00646 Eigenvalues --- 0.00687 0.01006 0.01228 0.01479 0.01548 Eigenvalues --- 0.01819 0.01912 0.01924 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02205 0.02222 0.02235 Eigenvalues --- 0.02245 0.02257 0.02270 0.02280 0.02439 Eigenvalues --- 0.02479 0.02512 0.02783 0.03391 0.04059 Eigenvalues --- 0.04897 0.05111 0.05426 0.05629 0.05662 Eigenvalues --- 0.05681 0.05956 0.06249 0.06704 0.06949 Eigenvalues --- 0.07813 0.08521 0.08748 0.09213 0.12466 Eigenvalues --- 0.14016 0.14770 0.15588 0.15973 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16010 0.16025 Eigenvalues --- 0.16063 0.16116 0.16221 0.16354 0.17228 Eigenvalues --- 0.17782 0.20382 0.20875 0.21729 0.22018 Eigenvalues --- 0.22500 0.22761 0.23118 0.23932 0.24238 Eigenvalues --- 0.24445 0.24774 0.24977 0.25006 0.25221 Eigenvalues --- 0.25430 0.25867 0.26136 0.26462 0.27461 Eigenvalues --- 0.28072 0.28720 0.30917 0.32097 0.32317 Eigenvalues --- 0.33036 0.33711 0.34245 0.34453 0.34459 Eigenvalues --- 0.34576 0.34680 0.34906 0.35220 0.35340 Eigenvalues --- 0.35377 0.35403 0.35467 0.35545 0.35565 Eigenvalues --- 0.35702 0.35922 0.35982 0.36193 0.36328 Eigenvalues --- 0.37440 0.41152 0.42060 0.42237 0.42351 Eigenvalues --- 0.43382 0.44722 0.45002 0.45683 0.46032 Eigenvalues --- 0.46581 0.46792 0.47270 0.47483 0.47822 Eigenvalues --- 0.49054 0.49353 0.49831 0.49939 0.52505 Eigenvalues --- 0.53055 0.53819 0.55216 0.56600 0.61329 Eigenvalues --- 0.63311 0.67085 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.09838349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15949428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 -0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 0.00001 0.00001 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34132 D8 3.00613 -0.00000 0.00000 -0.00001 -0.00001 3.00613 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.358562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633087 2.627139 2 9 0 -3.562623 -1.017910 1.751488 3 9 0 -6.953642 -0.906186 -1.480735 4 8 0 -0.769901 0.275589 -1.203606 5 7 0 -2.138770 1.986176 0.764028 6 7 0 1.556322 -1.068440 0.257633 7 7 0 -1.855278 2.696699 -0.349319 8 7 0 -3.726429 3.486106 0.631572 9 7 0 8.613590 0.928027 -1.745862 10 6 0 -1.497815 -0.216150 -0.101779 11 6 0 -0.873087 -1.582550 0.305067 12 6 0 -1.381790 0.793728 1.068066 13 6 0 -2.971741 -0.418633 -0.466325 14 6 0 -0.802267 -2.536220 -0.888883 15 6 0 0.489302 -1.405988 0.914279 16 6 0 -3.934334 -0.803317 0.467776 17 6 0 -3.417781 -0.208274 -1.772194 18 6 0 2.655896 -0.964223 1.077971 19 6 0 -5.274493 -0.973812 0.158892 20 6 0 -4.752345 -0.368190 -2.134191 21 6 0 -3.260912 2.458852 1.325328 22 6 0 2.411826 -1.233700 2.402343 23 6 0 -5.660363 -0.748567 -1.155970 24 6 0 3.943030 -0.572129 0.491619 25 6 0 -2.836180 3.584629 -0.383325 26 6 0 5.139552 -0.645064 1.221779 27 6 0 3.982868 -0.109231 -0.832871 28 6 0 6.342450 -0.258780 0.652511 29 6 0 5.180386 0.278211 -1.413981 30 6 0 6.367827 0.206400 -0.671269 31 6 0 7.605551 0.603947 -1.263539 32 1 0 -1.531096 -2.008901 1.069140 33 1 0 -0.331274 1.063738 1.198478 34 1 0 -1.765311 0.383499 2.000855 35 1 0 -0.133744 -2.135203 -1.652120 36 1 0 -1.793996 -2.674792 -1.327453 37 1 0 -0.424493 -3.511263 -0.570421 38 1 0 -0.985368 1.225255 -1.278066 39 1 0 -2.686354 0.082999 -2.517834 40 1 0 -5.988726 -1.269257 0.918713 41 1 0 -5.088803 -0.202941 -3.151963 42 1 0 -3.686994 2.035957 2.224036 43 1 0 3.095115 -1.209345 3.239908 44 1 0 -2.900691 4.328070 -1.165731 45 1 0 5.137202 -1.017535 2.241144 46 1 0 3.057402 -0.055915 -1.396148 47 1 0 7.264096 -0.319532 1.222247 48 1 0 5.204033 0.638069 -2.437652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454819 0.000000 3 F 8.770992 4.686018 0.000000 4 O 4.545725 4.266734 6.301750 0.000000 5 N 4.998327 3.467992 6.048778 2.944740 0.000000 6 N 2.562173 5.332705 8.687217 3.058259 4.820873 7 N 5.869855 4.596383 6.344619 2.787404 1.350834 8 N 7.094518 4.644050 5.845424 4.734591 2.188148 9 N 9.345257 12.817109 15.677160 9.421763 11.092000 10 C 3.815802 2.888053 5.669543 1.409145 2.451670 11 C 2.840294 3.105568 6.373359 2.395710 3.814238 12 C 3.593732 2.916355 6.358587 2.409018 1.444781 13 C 4.998337 2.372123 4.137907 2.423557 2.826785 14 C 3.952747 4.110522 6.391144 2.829553 4.997041 15 C 1.749197 4.155673 7.834751 2.983075 4.293730 16 C 5.234938 1.353564 3.594927 3.737806 3.330629 17 C 6.233194 3.618401 3.615846 2.751124 3.589415 18 C 2.536747 6.255116 9.944524 4.298699 5.638461 19 C 6.554627 2.338549 2.347869 4.869163 4.354363 20 C 7.394287 4.115347 2.358422 4.140084 4.557794 21 C 5.883918 3.515753 5.730072 4.167407 1.340777 22 C 1.712540 6.013669 10.143844 5.040260 5.810302 23 C 7.505854 3.595327 1.342716 4.996777 4.854568 24 C 3.975754 7.623701 11.078774 5.079777 6.603592 25 C 7.016592 5.125282 6.190737 3.986492 2.087546 26 C 4.702805 8.726251 12.394237 6.453816 7.752866 27 C 4.966831 8.027393 10.984632 4.782714 6.664479 28 C 6.077177 9.994723 13.481689 7.369957 8.774016 29 C 6.285544 9.388308 12.191878 5.954006 7.825018 30 C 6.759534 10.294781 13.392335 7.157886 8.808512 31 C 8.184088 11.681135 14.638913 8.382101 10.048551 32 H 2.797453 2.361093 6.092771 3.311146 4.052530 33 H 3.241704 3.883387 7.410435 2.565849 2.075255 34 H 3.293159 2.292697 6.379932 3.357239 2.058589 35 H 4.400693 4.958841 6.931873 2.533334 5.181088 36 H 4.822425 3.918313 5.456502 3.125518 5.120331 37 H 3.893470 4.632055 7.088363 3.854930 5.911120 38 H 5.145209 4.566424 6.340695 0.976644 2.465661 39 H 6.426906 4.495215 4.501535 2.331754 3.833086 40 H 6.972806 2.577337 2.611558 5.841825 5.044198 41 H 8.346994 5.199734 2.600997 4.762142 5.369349 42 H 5.780632 3.092713 5.749133 4.832914 2.128638 43 H 2.449415 6.824772 11.106481 6.073566 6.613237 44 H 7.958312 6.125995 6.627449 4.578679 3.128731 45 H 4.435366 8.713594 12.651217 6.959335 8.008990 46 H 4.893294 7.393089 10.047444 3.846455 5.986376 47 H 6.780830 10.862121 14.484280 8.413326 9.692273 48 H 7.109440 9.856238 12.292660 6.110823 8.123110 6 7 8 9 10 6 N 0.000000 7 N 5.116999 0.000000 8 N 6.985068 2.255330 0.000000 9 N 7.602954 10.708675 12.824664 0.000000 10 C 3.191133 2.945122 4.383061 10.307893 0.000000 11 C 2.483664 4.439020 5.825757 10.025285 1.556554 12 C 3.571690 2.419601 3.596770 10.384789 1.549791 13 C 4.631384 3.311415 4.125763 11.733311 1.531780 14 C 3.005298 5.365017 6.865196 10.069448 2.546771 15 C 1.297557 4.891399 6.464124 8.861604 2.529175 16 C 5.501068 4.152135 4.297581 12.858776 2.570171 17 C 5.440752 3.592333 4.418348 12.084939 2.544919 18 C 1.375819 5.982491 7.793508 6.859210 4.382321 19 C 6.832184 5.042019 4.744554 14.146516 3.860738 20 C 6.783100 4.579553 4.853612 13.434254 3.840023 21 C 6.065270 2.199277 1.324105 12.360397 3.507247 22 C 2.314947 6.420893 7.942945 7.768046 4.753034 23 C 7.360783 5.196077 4.986769 14.384181 4.326845 24 C 2.448969 6.709157 8.678102 5.391745 5.484673 25 C 6.430859 1.323535 1.353612 11.832636 4.039358 26 C 3.734751 7.909702 9.799006 4.832230 6.781624 27 C 2.827969 6.495462 8.631588 4.832498 5.530264 28 C 4.870165 8.771617 10.742762 3.509812 7.876581 29 C 4.212079 7.515528 9.685361 3.509885 6.823829 30 C 5.063463 8.597948 10.693356 2.592093 7.897544 31 C 6.457865 9.732559 11.845339 1.163531 9.213768 32 H 3.327936 4.925423 5.933469 10.929978 2.141522 33 H 2.999065 2.717504 4.209077 9.417969 2.165549 34 H 4.022461 3.298834 3.917536 11.047895 2.202772 35 H 2.764320 5.292282 7.051365 9.268658 2.819045 36 H 4.039492 5.460167 6.747499 11.021489 2.763136 37 H 3.252181 6.374545 7.830118 10.137844 3.497058 38 H 3.752279 1.945370 4.033805 9.614945 1.929741 39 H 5.198973 3.496365 4.752016 11.357761 2.709139 40 H 7.576615 5.867035 5.273890 15.005187 4.724269 41 H 7.518784 5.168984 5.457130 13.820701 4.711580 42 H 6.402842 3.227060 2.154165 12.972739 3.908185 43 H 3.358825 7.255765 8.682404 7.738205 5.766136 44 H 7.142356 2.102566 2.149661 12.019796 4.873396 45 H 4.093850 8.330715 10.071616 5.636195 7.082017 46 H 2.452231 5.727754 7.916939 5.653465 4.738256 47 H 5.836954 9.732958 11.645747 3.491018 8.861988 48 H 4.845878 7.644146 9.863296 3.491092 7.148480 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905643 3.060939 0.000000 15 C 1.502804 2.891952 3.854836 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827965 4.486773 17 C 3.560774 3.635428 1.395886 3.611161 4.890497 18 C 3.665164 4.403794 5.861127 4.277684 2.217223 19 C 4.445707 4.370804 2.449854 4.851779 5.829127 20 C 4.740600 4.792195 2.440261 4.674854 6.151834 21 C 4.803704 2.523870 3.401994 5.991528 5.400931 22 C 3.912917 4.503586 6.154379 4.781122 2.437235 23 C 5.074266 5.062726 2.795203 5.183449 6.522003 24 C 4.924504 5.527347 6.982498 5.318015 3.578016 25 C 5.570221 3.465677 4.006417 6.469713 6.135868 26 C 6.153948 6.679944 8.288187 6.583053 4.722117 27 C 5.200565 5.762678 6.971131 5.365718 4.115716 28 C 7.344185 7.806686 9.382510 7.655691 5.970255 29 C 6.562172 7.034804 8.236554 6.632412 5.501235 30 C 7.522261 7.964095 9.362702 7.679816 6.298477 31 C 8.895426 9.286803 10.656469 8.982896 7.708679 32 H 1.094787 2.806603 2.638572 2.154788 2.114118 33 H 2.845099 1.092474 3.455584 4.187912 2.617950 34 H 2.745380 1.088794 2.861095 4.219336 3.076718 35 H 2.163940 4.187561 3.522350 1.090994 2.739772 36 H 2.169375 4.235452 2.686797 1.093193 3.442191 37 H 2.165098 4.704679 4.007951 1.093088 2.733411 38 H 3.225320 2.418202 2.703140 3.785985 3.728870 39 H 3.745766 3.881455 2.131143 3.614357 4.907268 40 H 5.161829 5.049957 3.426965 5.636662 6.479473 41 H 5.623756 5.704729 3.426533 5.379601 7.006918 42 H 4.969317 2.862405 3.711420 6.238327 5.568114 43 H 4.949667 5.363943 7.153190 5.830704 3.498211 44 H 6.419490 4.448424 4.798479 7.183210 6.978389 45 H 6.339654 6.866881 8.569949 6.883369 4.849169 46 H 4.546811 5.147880 6.111195 4.615872 3.708895 47 H 8.285541 8.718628 10.374655 8.627676 6.868265 48 H 7.027450 7.462396 8.476204 6.967814 6.135332 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620374 6.751626 0.000000 19 C 1.385823 2.786130 7.983475 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439570 4.090576 6.840120 4.147079 4.710076 22 C 6.648423 7.243105 1.373371 8.011250 8.523767 23 C 2.370385 2.387640 8.613778 1.388702 1.387840 24 C 7.880791 7.709655 1.467740 9.232269 9.085484 25 C 4.602650 4.080850 7.279447 5.197956 4.728848 26 C 9.106534 9.076487 2.508205 10.473306 10.449346 27 C 8.053293 7.460680 2.478545 9.350392 8.835408 28 C 10.292858 10.057030 3.777479 11.649390 11.439937 29 C 9.369569 8.619365 3.758526 10.646407 9.979763 30 C 10.414003 9.856070 4.267157 11.731397 11.230695 31 C 11.753586 11.064912 5.695693 13.054048 12.426612 32 H 2.755108 3.856814 4.315360 3.989108 4.830083 33 H 4.123331 4.468717 3.612524 5.446813 5.718651 34 H 2.909213 4.161339 4.713294 4.189210 5.156162 35 H 4.551083 3.809510 4.075130 5.572781 4.968521 36 H 3.362486 2.986333 5.339817 4.149267 3.837065 37 H 4.553000 4.616684 4.323586 5.522052 5.572664 38 H 3.982395 2.866322 4.858346 5.029646 4.178771 39 H 3.355127 1.084346 6.524272 3.870423 2.149203 40 H 2.154292 3.869938 8.651468 1.083857 3.414789 41 H 3.846526 2.167050 8.857327 3.404479 1.084606 42 H 3.347701 4.591177 7.109627 3.980413 5.090092 43 H 7.567214 8.278957 2.219678 8.921798 9.548357 44 H 5.483420 4.605822 7.994887 5.958146 5.140175 45 H 9.245728 9.484172 2.740929 10.617961 10.833667 46 H 7.274420 6.487883 2.665988 8.525325 7.850756 47 H 11.234238 11.094213 4.655315 12.600597 12.476494 48 H 9.696848 8.688775 4.628169 10.915114 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711872 8.834998 0.000000 24 C 7.859942 2.536361 9.745298 0.000000 25 C 2.089800 7.649694 5.229682 8.000116 0.000000 26 C 8.956161 3.029969 11.059050 1.403609 9.169458 27 C 7.982808 3.768184 9.669801 1.403615 7.768276 28 C 10.003138 4.411596 12.148169 2.425137 10.004599 29 C 9.138628 4.951276 10.892322 2.425993 8.732696 30 C 10.088239 5.212573 12.075771 2.799653 9.808624 31 C 11.323556 6.617432 13.335117 4.228214 10.894448 32 H 4.797782 4.233793 4.856996 5.688928 5.924566 33 H 3.247340 3.775196 6.101399 4.630916 3.889929 34 H 2.645798 4.497221 5.139897 5.981319 4.132591 35 H 6.304738 4.871480 5.719479 4.864043 6.452092 36 H 5.961828 5.803194 4.323025 6.375240 6.415441 37 H 6.876148 4.697800 5.948924 5.370446 7.496861 38 H 3.671175 5.579677 5.076067 5.536378 3.129332 39 H 4.554634 7.206475 3.375042 7.309906 4.103656 40 H 4.637360 8.530633 2.164082 9.965349 5.932458 41 H 5.520187 9.390006 2.146713 9.746076 5.204359 42 H 1.080769 6.922287 4.803353 8.247463 3.149698 43 H 7.584218 1.081200 9.807878 2.945861 8.443357 44 H 3.135141 8.478636 5.778246 8.578769 1.081214 45 H 9.135223 2.738683 11.322550 2.164548 9.573013 46 H 7.324724 4.028955 8.748536 2.148133 7.000978 47 H 10.886039 5.076697 13.148446 3.409854 10.946959 48 H 9.440899 5.892834 11.027265 3.411061 8.806107 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810352 6.134345 8.076461 7.512707 8.386272 33 H 5.731534 4.910606 6.825373 6.149828 7.007777 34 H 7.024389 6.427624 8.244170 7.740471 8.562683 35 H 6.187687 4.660712 7.125545 5.841341 6.979657 36 H 7.661101 6.340258 8.715453 7.574280 8.680277 37 H 6.510428 5.573825 7.606952 6.818092 7.743823 38 H 6.874734 5.163567 7.721814 6.239542 7.448204 39 H 8.703998 6.881466 9.575343 7.946206 9.241386 40 H 11.149890 10.190505 12.375372 11.514564 12.545518 41 H 11.133029 9.363876 12.047850 10.426328 11.729270 42 H 9.279025 8.530727 10.407942 9.744499 10.622123 43 H 2.927624 4.311135 4.259505 5.312237 5.292663 44 H 9.750783 8.196574 10.477636 9.042499 10.155692 45 H 1.085285 3.406915 2.133561 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149190 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785023 0.000000 33 H 8.322627 3.301123 0.000000 34 H 9.925619 2.578086 1.778482 0.000000 35 H 8.218919 3.061667 4.289307 4.727589 0.000000 36 H 9.955185 2.501236 4.743046 4.520132 1.775669 37 H 9.049694 2.483913 4.905948 4.855762 1.774302 38 H 8.613369 4.033232 2.566554 3.473930 3.486812 39 H 10.381134 4.310110 4.507685 4.621382 3.490802 40 H 13.895161 4.521080 6.126002 4.662603 6.452895 41 H 12.859387 5.808311 6.569999 6.159630 5.525918 42 H 11.905268 4.726791 3.641131 2.544267 6.711837 43 H 6.626695 5.172365 4.590695 5.262713 5.934197 44 H 11.147187 6.857670 4.779880 5.184206 7.047444 45 H 4.583094 6.842704 5.943322 7.047363 6.647523 46 H 4.597680 5.562923 4.412350 5.915342 3.817378 47 H 2.673675 8.957277 7.720340 9.090142 8.141664 48 H 2.673387 8.041518 6.636434 8.266614 6.066298 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983301 4.821819 0.000000 39 H 3.133484 4.671954 2.394812 0.000000 40 H 4.961507 6.181004 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731744 2.501128 4.303173 42 H 6.195779 7.016021 4.496748 5.225003 4.233944 43 H 6.849214 5.674952 6.556654 8.261183 9.375911 44 H 7.091615 8.242639 3.648088 4.460353 6.723908 45 H 7.970125 6.712378 7.409508 9.223181 11.207072 46 H 5.513556 4.974419 4.242562 5.853905 9.416115 47 H 9.700374 8.515586 8.757374 10.637749 13.290275 48 H 7.821765 7.237666 6.324406 7.910293 11.839803 41 42 43 44 45 41 H 0.000000 42 H 5.989916 0.000000 43 H 10.432899 7.586896 0.000000 44 H 5.409529 4.166842 9.274821 0.000000 45 H 11.589665 9.337588 2.281324 10.236699 0.000000 46 H 8.334576 7.935272 4.777535 7.400763 4.298856 47 H 13.105015 11.246256 4.716262 11.429153 2.459479 48 H 10.351812 10.135867 6.332075 8.995579 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628061 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1930356214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1387759249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3609 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3358 2802. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001167 -0.000001752 -0.000001470 2 9 0.000000764 -0.000001185 0.000000879 3 9 -0.000000825 0.000000860 0.000002645 4 8 -0.000000580 0.000000727 0.000000391 5 7 0.000000105 -0.000000784 0.000002679 6 7 0.000000222 -0.000000118 -0.000001408 7 7 0.000000000 0.000000133 0.000002517 8 7 0.000000557 -0.000000537 0.000003951 9 7 -0.000000846 0.000001224 -0.000003361 10 6 -0.000000026 -0.000000116 0.000000704 11 6 0.000000092 -0.000000112 -0.000000554 12 6 0.000000564 -0.000000657 0.000001147 13 6 -0.000000323 0.000000271 0.000001008 14 6 -0.000000375 0.000000480 -0.000001291 15 6 0.000000606 -0.000000606 -0.000000993 16 6 0.000000307 -0.000000372 0.000001426 17 6 -0.000000732 0.000001085 0.000001644 18 6 0.000000158 -0.000000740 -0.000002006 19 6 0.000000211 -0.000000170 0.000001965 20 6 -0.000000990 0.000001333 0.000001956 21 6 0.000000772 -0.000000854 0.000003039 22 6 0.000001210 -0.000001590 -0.000001736 23 6 -0.000000422 0.000000732 0.000002131 24 6 0.000000338 -0.000000289 -0.000002167 25 6 -0.000000734 0.000000504 0.000003859 26 6 0.000000797 -0.000000768 -0.000002760 27 6 -0.000000436 0.000000658 -0.000002061 28 6 0.000000280 -0.000000404 -0.000003128 29 6 -0.000000537 0.000000984 -0.000002109 30 6 -0.000000315 0.000000495 -0.000002816 31 6 -0.000000625 0.000000874 -0.000003106 32 1 0.000000539 -0.000000717 -0.000000584 33 1 0.000000570 -0.000000760 0.000000913 34 1 0.000000912 -0.000001363 0.000001049 35 1 -0.000000734 0.000001081 -0.000001300 36 1 -0.000000573 0.000000843 -0.000000884 37 1 -0.000000224 0.000000367 -0.000002064 38 1 -0.000000573 0.000000843 0.000001316 39 1 -0.000001138 0.000001600 0.000001352 40 1 0.000000433 -0.000000679 0.000001989 41 1 -0.000001482 0.000001995 0.000002241 42 1 0.000001038 -0.000001451 0.000002984 43 1 0.000001586 -0.000002090 -0.000002210 44 1 -0.000000516 0.000000668 0.000004206 45 1 0.000001017 -0.000001473 -0.000003020 46 1 -0.000000650 0.000000939 -0.000001404 47 1 0.000000562 -0.000000754 -0.000003583 48 1 -0.000001154 0.000001648 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004206 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000062 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 18 19 99 DE= 0.00D+00 DEPred=-1.36D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00136 0.00260 0.00332 0.00375 0.00640 Eigenvalues --- 0.00688 0.01003 0.01207 0.01480 0.01547 Eigenvalues --- 0.01821 0.01910 0.01923 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02178 Eigenvalues --- 0.02184 0.02197 0.02205 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02269 0.02279 0.02435 Eigenvalues --- 0.02481 0.02511 0.02782 0.03399 0.04054 Eigenvalues --- 0.04897 0.05103 0.05414 0.05627 0.05662 Eigenvalues --- 0.05682 0.05954 0.06244 0.06699 0.06970 Eigenvalues --- 0.07825 0.08492 0.08743 0.09208 0.12396 Eigenvalues --- 0.13871 0.14702 0.15498 0.15971 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16011 0.16024 Eigenvalues --- 0.16055 0.16117 0.16209 0.16346 0.17223 Eigenvalues --- 0.17779 0.20399 0.20860 0.21723 0.21984 Eigenvalues --- 0.22483 0.22755 0.23124 0.23921 0.24222 Eigenvalues --- 0.24421 0.24773 0.24974 0.25006 0.25221 Eigenvalues --- 0.25405 0.25847 0.26147 0.26459 0.27468 Eigenvalues --- 0.28092 0.28710 0.30916 0.32057 0.32237 Eigenvalues --- 0.33013 0.33702 0.34235 0.34449 0.34453 Eigenvalues --- 0.34575 0.34673 0.34909 0.35213 0.35337 Eigenvalues --- 0.35370 0.35394 0.35463 0.35538 0.35557 Eigenvalues --- 0.35688 0.35915 0.35973 0.36196 0.36312 Eigenvalues --- 0.37365 0.41141 0.41950 0.42299 0.42355 Eigenvalues --- 0.43384 0.44659 0.45019 0.45590 0.45919 Eigenvalues --- 0.46583 0.46637 0.47216 0.47462 0.47808 Eigenvalues --- 0.48810 0.49325 0.49793 0.49867 0.52488 Eigenvalues --- 0.53288 0.53810 0.55258 0.56590 0.61252 Eigenvalues --- 0.63316 0.67061 1.26489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.36502951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31812 0.68188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 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0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 -0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.375708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633119 2.627137 2 9 0 -3.562616 -1.017891 1.751499 3 9 0 -6.953654 -0.906178 -1.480706 4 8 0 -0.769904 0.275560 -1.203626 5 7 0 -2.138747 1.986178 0.763999 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855257 2.696685 -0.349358 8 7 0 -3.726386 3.486128 0.631545 9 7 0 8.613571 0.928091 -1.745836 10 6 0 -1.497814 -0.216163 -0.101789 11 6 0 -0.873092 -1.582563 0.305069 12 6 0 -1.381776 0.793726 1.068045 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802277 -2.536243 -0.888872 15 6 0 0.489298 -1.406002 0.914281 16 6 0 -3.934333 -0.803308 0.467787 17 6 0 -3.417789 -0.208293 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274496 -0.973797 0.158912 20 6 0 -4.752356 -0.368204 -2.134180 21 6 0 -3.260876 2.458875 1.325306 22 6 0 2.411825 -1.233727 2.402342 23 6 0 -5.660372 -0.748564 -1.155950 24 6 0 3.943022 -0.572129 0.491623 25 6 0 -2.836147 3.584629 -0.383362 26 6 0 5.139552 -0.645113 1.221766 27 6 0 3.982850 -0.109167 -0.832845 28 6 0 6.342447 -0.258814 0.652504 29 6 0 5.180365 0.278292 -1.413949 30 6 0 6.367813 0.206432 -0.671254 31 6 0 7.605535 0.603997 -1.263518 32 1 0 -1.531104 -2.008903 1.069146 33 1 0 -0.331256 1.063729 1.198451 34 1 0 -1.765296 0.383509 2.000839 35 1 0 -0.133750 -2.135238 -1.652112 36 1 0 -1.794006 -2.674812 -1.327442 37 1 0 -0.424510 -3.511286 -0.570401 38 1 0 -0.985363 1.225226 -1.278093 39 1 0 -2.686364 0.082967 -2.517839 40 1 0 -5.988726 -1.269230 0.918741 41 1 0 -5.088819 -0.202963 -3.151952 42 1 0 -3.686955 2.035995 2.224023 43 1 0 3.095116 -1.209376 3.239905 44 1 0 -2.900656 4.328062 -1.165776 45 1 0 5.137209 -1.017639 2.241111 46 1 0 3.057378 -0.055813 -1.396108 47 1 0 7.264100 -0.319605 1.222225 48 1 0 5.204004 0.638201 -2.437603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545742 4.266735 6.301749 0.000000 5 N 4.998347 3.467995 6.048780 2.944740 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820852 7 N 5.869877 4.596385 6.344621 2.787403 1.350834 8 N 7.094536 4.644061 5.845443 4.734595 2.188148 9 N 9.345255 12.817087 15.677159 9.421751 11.091941 10 C 3.815813 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593751 2.916356 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110526 6.391151 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330631 17 C 6.233199 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255105 9.944523 4.298703 5.638445 19 C 6.554624 2.338549 2.347869 4.869163 4.354366 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883936 3.515763 5.730086 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040273 5.810306 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623687 11.078773 5.079775 6.603562 25 C 7.016614 5.125288 6.190748 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453823 7.752863 27 C 4.966829 8.027370 10.984628 4.782694 6.664407 28 C 6.077177 9.994712 13.481690 7.369960 8.774000 29 C 6.285541 9.388284 12.191876 5.953985 7.824943 30 C 6.759533 10.294762 13.392334 7.157877 8.808463 31 C 8.184087 11.681115 14.638913 8.382090 10.048496 32 H 2.797450 2.361092 6.092766 3.311146 4.052532 33 H 3.241727 3.883386 7.410436 2.565852 2.075255 34 H 3.293175 2.292695 6.379929 3.357240 2.058589 35 H 4.400683 4.958846 6.931887 2.533333 5.181088 36 H 4.822418 3.918322 5.456512 3.125510 5.120332 37 H 3.893452 4.632057 7.088368 3.854929 5.911120 38 H 5.145228 4.566425 6.340696 0.976644 2.465660 39 H 6.426914 4.495215 4.501535 2.331752 3.833087 40 H 6.972801 2.577337 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762141 5.369351 42 H 5.780647 3.092727 5.749149 4.832918 2.128638 43 H 2.449417 6.824765 11.106479 6.073581 6.613244 44 H 7.958334 6.126002 6.627461 4.578680 3.128731 45 H 4.435366 8.713591 12.651217 6.959350 8.009014 46 H 4.893292 7.393060 10.047439 3.846419 5.986276 47 H 6.780830 10.862114 14.484282 8.413334 9.692272 48 H 7.109438 9.856209 12.292656 6.110792 8.123010 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985047 2.255330 0.000000 9 N 7.602954 10.708615 12.824587 0.000000 10 C 3.191124 2.945122 4.383067 10.307876 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571670 2.419601 3.596771 10.384745 1.549791 13 C 4.631379 3.311416 4.125775 11.733300 1.531780 14 C 3.005306 5.365015 6.865205 10.069468 2.546771 15 C 1.297557 4.891397 6.464122 8.861604 2.529175 16 C 5.501061 4.152137 4.297595 12.858762 2.570172 17 C 5.440751 3.592334 4.418363 12.084936 2.544919 18 C 1.375819 5.982480 7.793490 6.859209 4.382317 19 C 6.832179 5.042021 4.744571 14.146506 3.860738 20 C 6.783100 4.579555 4.853630 13.434255 3.840023 21 C 6.065249 2.199277 1.324105 12.360328 3.507252 22 C 2.314948 6.420902 7.942946 7.768043 4.753039 23 C 7.360782 5.196078 4.986788 14.384178 4.326846 24 C 2.448970 6.709131 8.678067 5.391744 5.484665 25 C 6.430840 1.323535 1.353612 11.832564 4.039361 26 C 3.734748 7.909703 9.798999 4.832229 6.781624 27 C 2.827973 6.495387 8.631506 4.832498 5.530241 28 C 4.870163 8.771605 10.742739 3.509812 7.876577 29 C 4.212082 7.515448 9.685271 3.509885 6.823805 30 C 5.063464 8.597899 10.693295 2.592093 7.897529 31 C 6.457865 9.732503 11.845268 1.163531 9.213752 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999038 2.717506 4.209074 9.417917 2.165549 34 H 4.022441 3.298834 3.917536 11.047852 2.202771 35 H 2.764326 5.292281 7.051374 9.268678 2.819046 36 H 4.039497 5.460164 6.747511 11.021508 2.763135 37 H 3.252196 6.374544 7.830125 10.137881 3.497058 38 H 3.752269 1.945368 4.033807 9.614916 1.929741 39 H 5.198974 3.496366 4.752028 11.357762 2.709138 40 H 7.576610 5.867037 5.273907 15.005175 4.724270 41 H 7.518786 5.168986 5.457148 13.820706 4.711580 42 H 6.402821 3.227060 2.154165 12.972670 3.908191 43 H 3.358825 7.255778 8.682407 7.738199 5.766142 44 H 7.142337 2.102566 2.149661 12.019720 4.873398 45 H 4.093844 8.330745 10.071640 5.636196 7.082024 46 H 2.452240 5.727645 7.916829 5.653464 4.738222 47 H 5.836951 9.732962 11.645741 3.491018 8.861988 48 H 4.845883 7.644036 9.863175 3.491092 7.148449 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486770 17 C 3.560774 3.635428 1.395885 3.611165 4.890498 18 C 3.665164 4.403780 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851786 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527322 6.982492 5.318024 3.578016 25 C 5.570223 3.465677 4.006424 6.469717 6.135867 26 C 6.153945 6.679940 8.288187 6.583046 4.722114 27 C 5.200569 5.762621 6.971117 5.365751 4.115718 28 C 7.344184 7.806672 9.382508 7.655691 5.970253 29 C 6.562176 7.034746 8.236539 6.632445 5.501237 30 C 7.522262 7.964057 9.362694 7.679832 6.298477 31 C 8.895427 9.286761 10.656459 8.982915 7.708679 32 H 1.094787 2.806605 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088794 2.861092 4.219336 3.076712 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881455 2.131143 3.614358 4.907271 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623757 5.704729 3.426533 5.379606 7.006921 42 H 4.969323 2.862406 3.711432 6.238337 5.568111 43 H 4.949668 5.363950 7.153193 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339646 6.866898 8.569953 6.883346 4.849163 46 H 4.546819 5.147801 6.111173 4.615924 3.708900 47 H 8.285537 8.718626 10.374656 8.627668 6.868262 48 H 7.027456 7.462322 8.476184 6.967860 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439582 4.090587 6.840101 4.147093 4.710089 22 C 6.648419 7.243110 1.373371 8.011246 8.523770 23 C 2.370386 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232262 9.085485 25 C 4.602658 4.080859 7.279433 5.197966 4.728859 26 C 9.106531 9.076491 2.508205 10.473303 10.449349 27 C 8.053276 7.460674 2.478545 9.350380 8.835406 28 C 10.292852 10.057033 3.777479 11.649386 11.439940 29 C 9.369552 8.619360 3.758526 10.646395 9.979762 30 C 10.413991 9.856068 4.267157 11.731388 11.230696 31 C 11.753573 11.064910 5.695692 13.054038 12.426612 32 H 2.755105 3.856810 4.315359 3.989104 4.830079 33 H 4.123331 4.468718 3.612506 5.446813 5.718652 34 H 2.909210 4.161337 4.713278 4.189207 5.156160 35 H 4.551092 3.809521 4.075132 5.572792 4.968533 36 H 3.362495 2.986334 5.339819 4.149278 3.837069 37 H 4.553003 4.616686 4.323594 5.522056 5.572668 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347717 4.591189 7.109607 3.980430 5.090107 43 H 7.567211 8.278963 2.219678 8.921794 9.548360 44 H 5.483427 4.605831 7.994874 5.958156 5.140186 45 H 9.245728 9.484178 2.740928 10.617959 10.833671 46 H 7.274398 6.487871 2.665989 8.525309 7.850750 47 H 11.234235 11.094218 4.655314 12.600594 12.476499 48 H 9.696827 8.688765 4.628169 10.915099 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859908 2.536360 9.745296 0.000000 25 C 2.089800 7.649700 5.229693 8.000086 0.000000 26 C 8.956152 3.029970 11.059050 1.403609 9.169457 27 C 7.982732 3.768181 9.669795 1.403615 7.768197 28 C 10.003115 4.411596 12.148169 2.425137 10.004582 29 C 9.138545 4.951272 10.892317 2.425992 8.732608 30 C 10.088182 5.212571 12.075768 2.799652 9.808567 31 C 11.323492 6.617430 13.335114 4.228213 10.894382 32 H 4.797788 4.233792 4.856991 5.688928 5.924569 33 H 3.247337 3.775202 6.101400 4.630884 3.889929 34 H 2.645798 4.497221 5.139895 5.981294 4.132591 35 H 6.304745 4.871475 5.719492 4.864050 6.452096 36 H 5.961839 5.803192 4.323034 6.375247 6.415446 37 H 6.876155 4.697794 5.948928 5.370464 7.496865 38 H 3.671176 5.579690 5.076068 5.536368 3.129333 39 H 4.554643 7.206483 3.375042 7.309909 4.103664 40 H 4.637373 8.530626 2.164082 9.965340 5.932467 41 H 5.520199 9.390011 2.146713 9.746080 5.204370 42 H 1.080769 6.922283 4.803370 8.247428 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443366 44 H 3.135141 8.478644 5.778257 8.578739 1.081214 45 H 9.135244 2.738687 11.322551 2.164548 9.573042 46 H 7.324622 4.028950 8.748527 2.148134 7.000865 47 H 10.886032 5.076698 13.148448 3.409854 10.946960 48 H 9.440791 5.892830 11.027258 3.411061 8.805985 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512711 8.386274 33 H 5.731529 4.910535 6.825357 6.149757 7.007731 34 H 7.024382 6.427572 8.244155 7.740417 8.562646 35 H 6.187678 4.660747 7.125542 5.841376 6.979673 36 H 7.661095 6.340286 8.715452 7.574310 8.680291 37 H 6.510422 5.573878 7.606956 6.818145 7.743853 38 H 6.874740 5.163525 7.721812 6.239499 7.448181 39 H 8.704005 6.881463 9.575349 7.946203 9.241388 40 H 11.149884 10.190492 12.375365 11.514550 12.545506 41 H 11.133035 9.363879 12.047856 10.426332 11.729275 42 H 9.279013 8.530654 10.407917 9.744420 10.622067 43 H 2.927627 4.311128 4.259504 5.312230 5.292658 44 H 9.750783 8.196492 10.477620 9.042406 10.155634 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322577 3.301124 0.000000 34 H 9.925579 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501238 4.743044 4.520134 1.775669 37 H 9.049728 2.483912 4.905945 4.855761 1.774302 38 H 8.613342 4.033232 2.566556 3.473929 3.486811 39 H 10.381135 4.310106 4.507686 4.621379 3.490810 40 H 13.895149 4.521077 6.126002 4.662600 6.452906 41 H 12.859393 5.808307 6.570001 6.159627 5.525930 42 H 11.905204 4.726800 3.641128 2.544267 6.711845 43 H 6.626690 5.172364 4.590705 5.262716 5.934192 44 H 11.147118 6.857673 4.779880 5.184206 7.047448 45 H 4.583094 6.842697 5.943344 7.047377 6.647497 46 H 4.597680 5.562931 4.412250 5.915272 3.817439 47 H 2.673675 8.957274 7.720337 9.090137 8.141653 48 H 2.673386 8.041525 6.636344 8.266546 6.066348 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133480 4.671955 2.394813 0.000000 40 H 4.961519 6.181008 6.006832 4.954202 0.000000 41 H 4.504960 6.274168 4.731746 2.501129 4.303173 42 H 6.195795 7.016031 4.496750 5.225013 4.233961 43 H 6.849211 5.674944 6.556669 8.261192 9.375904 44 H 7.091619 8.242642 3.648088 4.460361 6.723917 45 H 7.970103 6.712346 7.409530 9.223190 11.207069 46 H 5.513601 4.974498 4.242493 5.853897 9.416098 47 H 9.700366 8.515577 8.757382 10.637757 13.290270 48 H 7.821807 7.237738 6.324344 7.910286 11.839786 41 42 43 44 45 41 H 0.000000 42 H 5.989930 0.000000 43 H 10.432905 7.586893 0.000000 44 H 5.409542 4.166842 9.274833 0.000000 45 H 11.589671 9.337604 2.281337 10.236731 0.000000 46 H 8.334576 7.935177 4.777526 7.400647 4.298856 47 H 13.105023 11.246246 4.716264 11.429156 2.459480 48 H 10.351814 10.135765 6.332065 8.995450 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933310415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390713872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3609 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001258 -0.000001726 -0.000001379 2 9 0.000000843 -0.000001206 0.000001067 3 9 -0.000000665 0.000000885 0.000002672 4 8 -0.000000557 0.000000739 0.000000556 5 7 0.000000210 -0.000000535 0.000002471 6 7 0.000000126 -0.000000180 -0.000001426 7 7 -0.000000075 0.000000233 0.000002564 8 7 0.000000301 -0.000000591 0.000004148 9 7 -0.000000845 0.000001195 -0.000003363 10 6 -0.000000044 0.000000026 0.000000590 11 6 0.000000152 -0.000000242 -0.000000637 12 6 0.000000528 -0.000000775 0.000001187 13 6 -0.000000203 0.000000264 0.000001141 14 6 -0.000000376 0.000000576 -0.000001263 15 6 0.000000483 -0.000000591 -0.000001119 16 6 0.000000213 -0.000000342 0.000001244 17 6 -0.000000793 0.000001113 0.000001508 18 6 0.000000498 -0.000000692 -0.000001876 19 6 0.000000096 -0.000000174 0.000001843 20 6 -0.000000971 0.000001338 0.000001995 21 6 0.000000561 -0.000000858 0.000003123 22 6 0.000001121 -0.000001571 -0.000001841 23 6 -0.000000536 0.000000672 0.000002216 24 6 0.000000294 -0.000000287 -0.000002172 25 6 -0.000000241 0.000000250 0.000003667 26 6 0.000000560 -0.000000764 -0.000002772 27 6 -0.000000401 0.000000560 -0.000001893 28 6 0.000000301 -0.000000381 -0.000003067 29 6 -0.000000650 0.000000961 -0.000002220 30 6 -0.000000318 0.000000490 -0.000002813 31 6 -0.000000506 0.000000924 -0.000003154 32 1 0.000000532 -0.000000732 -0.000000568 33 1 0.000000567 -0.000000794 0.000000879 34 1 0.000000942 -0.000001331 0.000001090 35 1 -0.000000747 0.000001061 -0.000001296 36 1 -0.000000574 0.000000837 -0.000000885 37 1 -0.000000221 0.000000355 -0.000002074 38 1 -0.000000597 0.000000831 0.000001293 39 1 -0.000001165 0.000001610 0.000001332 40 1 0.000000457 -0.000000678 0.000001981 41 1 -0.000001461 0.000002001 0.000002255 42 1 0.000001054 -0.000001490 0.000003023 43 1 0.000001534 -0.000002105 -0.000002210 44 1 -0.000000571 0.000000724 0.000004203 45 1 0.000001063 -0.000001422 -0.000003040 46 1 -0.000000644 0.000000925 -0.000001435 47 1 0.000000597 -0.000000736 -0.000003557 48 1 -0.000001130 0.000001628 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004203 RMS 0.000001454 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 0.000000021 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 18 19 100 DE= -2.73D-11 DEPred=-3.38D-11 R= 8.08D-01 Trust test= 8.08D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00228 0.00350 0.00374 0.00645 Eigenvalues --- 0.00688 0.01009 0.01244 0.01480 0.01547 Eigenvalues --- 0.01819 0.01913 0.01924 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02204 0.02222 0.02235 Eigenvalues --- 0.02245 0.02256 0.02270 0.02282 0.02439 Eigenvalues --- 0.02482 0.02512 0.02782 0.03394 0.04065 Eigenvalues --- 0.04900 0.05143 0.05431 0.05629 0.05663 Eigenvalues --- 0.05682 0.05959 0.06253 0.06705 0.06956 Eigenvalues --- 0.07825 0.08526 0.08755 0.09214 0.12485 Eigenvalues --- 0.14093 0.14792 0.15629 0.15974 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16011 0.16026 Eigenvalues --- 0.16063 0.16116 0.16227 0.16351 0.17232 Eigenvalues --- 0.17796 0.20402 0.20908 0.21768 0.22049 Eigenvalues --- 0.22512 0.22765 0.23175 0.23938 0.24244 Eigenvalues --- 0.24448 0.24771 0.24976 0.25004 0.25232 Eigenvalues --- 0.25413 0.25870 0.26147 0.26486 0.27476 Eigenvalues --- 0.28072 0.28713 0.30927 0.32136 0.32355 Eigenvalues --- 0.33043 0.33698 0.34243 0.34453 0.34460 Eigenvalues --- 0.34576 0.34679 0.34904 0.35257 0.35340 Eigenvalues --- 0.35380 0.35401 0.35466 0.35544 0.35564 Eigenvalues --- 0.35698 0.35923 0.35986 0.36205 0.36338 Eigenvalues --- 0.37428 0.41248 0.42150 0.42272 0.42358 Eigenvalues --- 0.43391 0.44735 0.45060 0.45723 0.46016 Eigenvalues --- 0.46581 0.46806 0.47252 0.47479 0.47829 Eigenvalues --- 0.49026 0.49395 0.49810 0.49895 0.52459 Eigenvalues --- 0.53358 0.53851 0.55349 0.56613 0.61300 Eigenvalues --- 0.63326 0.67145 1.26534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.97219966D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78234 0.21766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50220 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-0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02246 -0.00000 -0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 0.00000 -0.00000 -3.12116 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 -0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 -0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.587734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633111 2.627138 2 9 0 -3.562618 -1.017895 1.751497 3 9 0 -6.953651 -0.906181 -1.480712 4 8 0 -0.769904 0.275567 -1.203622 5 7 0 -2.138753 1.986178 0.764006 6 7 0 1.556317 -1.068443 0.257634 7 7 0 -1.855263 2.696689 -0.349349 8 7 0 -3.726397 3.486123 0.631552 9 7 0 8.613576 0.928074 -1.745842 10 6 0 -1.497814 -0.216160 -0.101787 11 6 0 -0.873091 -1.582559 0.305069 12 6 0 -1.381779 0.793727 1.068049 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802274 -2.536238 -0.888875 15 6 0 0.489299 -1.405998 0.914280 16 6 0 -3.934333 -0.803311 0.467784 17 6 0 -3.417788 -0.208289 -1.772193 18 6 0 2.655891 -0.964232 1.077972 19 6 0 -5.274495 -0.973801 0.158907 20 6 0 -4.752354 -0.368202 -2.134183 21 6 0 -3.260885 2.458870 1.325312 22 6 0 2.411825 -1.233720 2.402342 23 6 0 -5.660370 -0.748565 -1.155954 24 6 0 3.943024 -0.572128 0.491622 25 6 0 -2.836156 3.584629 -0.383353 26 6 0 5.139552 -0.645103 1.221769 27 6 0 3.982854 -0.109181 -0.832850 28 6 0 6.342448 -0.258807 0.652505 29 6 0 5.180370 0.278274 -1.413956 30 6 0 6.367817 0.206424 -0.671257 31 6 0 7.605539 0.603984 -1.263522 32 1 0 -1.531102 -2.008902 1.069145 33 1 0 -0.331261 1.063732 1.198457 34 1 0 -1.765300 0.383507 2.000843 35 1 0 -0.133749 -2.135229 -1.652114 36 1 0 -1.794004 -2.674808 -1.327445 37 1 0 -0.424505 -3.511280 -0.570405 38 1 0 -0.985365 1.225233 -1.278087 39 1 0 -2.686362 0.082975 -2.517838 40 1 0 -5.988726 -1.269237 0.918734 41 1 0 -5.088815 -0.202959 -3.151955 42 1 0 -3.686964 2.035986 2.224026 43 1 0 3.095116 -1.209368 3.239906 44 1 0 -2.900665 4.328064 -1.165764 45 1 0 5.137207 -1.017616 2.241118 46 1 0 3.057384 -0.055835 -1.396117 47 1 0 7.264099 -0.319590 1.222230 48 1 0 5.204012 0.638171 -2.437614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545738 4.266735 6.301749 0.000000 5 N 4.998343 3.467994 6.048780 2.944741 0.000000 6 N 2.562173 5.332698 8.687217 3.058257 4.820857 7 N 5.869872 4.596385 6.344621 2.787404 1.350834 8 N 7.094532 4.644059 5.845439 4.734595 2.188148 9 N 9.345255 12.817093 15.677160 9.421755 11.091957 10 C 3.815811 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593747 2.916356 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952740 4.110525 6.391150 2.829551 4.997042 15 C 1.749197 4.155669 7.834751 2.983080 4.293728 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233198 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255108 9.944523 4.298703 5.638449 19 C 6.554625 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557796 21 C 5.883931 3.515760 5.730083 4.167410 1.340777 22 C 1.712540 6.013663 10.143843 5.040270 5.810305 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623690 11.078774 5.079777 6.603570 25 C 7.016609 5.125287 6.190746 3.986494 2.087547 26 C 4.702805 8.726245 12.394238 6.453822 7.752865 27 C 4.966829 8.027376 10.984630 4.782699 6.664424 28 C 6.077177 9.994715 13.481690 7.369960 8.774005 29 C 6.285542 9.388290 12.191877 5.953991 7.824961 30 C 6.759533 10.294767 13.392335 7.157881 8.808476 31 C 8.184087 11.681120 14.638914 8.382093 10.048511 32 H 2.797450 2.361092 6.092767 3.311146 4.052532 33 H 3.241722 3.883387 7.410436 2.565852 2.075255 34 H 3.293171 2.292696 6.379930 3.357240 2.058589 35 H 4.400686 4.958845 6.931884 2.533333 5.181088 36 H 4.822419 3.918320 5.456510 3.125512 5.120332 37 H 3.893456 4.632056 7.088367 3.854929 5.911120 38 H 5.145223 4.566425 6.340696 0.976644 2.465661 39 H 6.426912 4.495215 4.501535 2.331752 3.833087 40 H 6.972802 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369351 42 H 5.780643 3.092724 5.749146 4.832918 2.128638 43 H 2.449416 6.824767 11.106479 6.073578 6.613243 44 H 7.958329 6.126000 6.627459 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959348 8.009010 46 H 4.893292 7.393068 10.047441 3.846428 5.986300 47 H 6.780830 10.862116 14.484282 8.413333 9.692274 48 H 7.109439 9.856216 12.292658 6.110800 8.123034 6 7 8 9 10 6 N 0.000000 7 N 5.116984 0.000000 8 N 6.985052 2.255330 0.000000 9 N 7.602954 10.708631 12.824607 0.000000 10 C 3.191126 2.945122 4.383065 10.307881 0.000000 11 C 2.483664 4.439019 5.825760 10.025286 1.556553 12 C 3.571674 2.419602 3.596771 10.384756 1.549791 13 C 4.631380 3.311417 4.125772 11.733304 1.531780 14 C 3.005304 5.365016 6.865203 10.069463 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152137 4.297592 12.858766 2.570172 17 C 5.440751 3.592334 4.418360 12.084938 2.544919 18 C 1.375819 5.982483 7.793494 6.859209 4.382318 19 C 6.832181 5.042021 4.744568 14.146509 3.860738 20 C 6.783100 4.579555 4.853627 13.434256 3.840023 21 C 6.065254 2.199277 1.324105 12.360346 3.507251 22 C 2.314948 6.420900 7.942945 7.768044 4.753038 23 C 7.360782 5.196078 4.986784 14.384179 4.326846 24 C 2.448970 6.709138 8.678076 5.391745 5.484667 25 C 6.430845 1.323535 1.353612 11.832583 4.039361 26 C 3.734749 7.909704 9.799002 4.832230 6.781624 27 C 2.827972 6.495405 8.631526 4.832498 5.530247 28 C 4.870163 8.771610 10.742746 3.509812 7.876579 29 C 4.212081 7.515468 9.685293 3.509885 6.823811 30 C 5.063464 8.597912 10.693311 2.592093 7.897533 31 C 6.457865 9.732518 11.845286 1.163531 9.213757 32 H 3.327937 4.925423 5.933474 10.929980 2.141522 33 H 2.999044 2.717505 4.209075 9.417930 2.165549 34 H 4.022446 3.298834 3.917536 11.047862 2.202771 35 H 2.764325 5.292282 7.051372 9.268673 2.819045 36 H 4.039496 5.460165 6.747509 11.021503 2.763135 37 H 3.252193 6.374545 7.830124 10.137872 3.497058 38 H 3.752271 1.945369 4.033807 9.614924 1.929741 39 H 5.198974 3.496366 4.752026 11.357763 2.709138 40 H 7.576611 5.867037 5.273903 15.005178 4.724270 41 H 7.518786 5.168986 5.457145 13.820706 4.711580 42 H 6.402826 3.227060 2.154165 12.972687 3.908190 43 H 3.358825 7.255776 8.682407 7.738200 5.766141 44 H 7.142342 2.102566 2.149661 12.019741 4.873398 45 H 4.093845 8.330740 10.071636 5.636196 7.082023 46 H 2.452238 5.727670 7.916854 5.653465 4.738230 47 H 5.836952 9.732963 11.645744 3.491018 8.861989 48 H 4.845882 7.644063 9.863204 3.491092 7.148457 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070241 1.395389 3.827970 4.486771 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403783 5.861125 4.277686 2.217222 19 C 4.445707 4.370804 2.449854 4.851784 5.829126 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402002 5.991534 5.400929 22 C 3.912917 4.503589 6.154381 4.781119 2.437235 23 C 5.074266 5.062726 2.795202 5.183454 6.522003 24 C 4.924504 5.527329 6.982494 5.318022 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153945 6.679942 8.288187 6.583047 4.722115 27 C 5.200568 5.762635 6.971121 5.365743 4.115718 28 C 7.344184 7.806676 9.382509 7.655691 5.970254 29 C 6.562175 7.034760 8.236543 6.632437 5.501237 30 C 7.522262 7.964067 9.362696 7.679828 6.298477 31 C 8.895427 9.286772 10.656462 8.982911 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088793 2.861093 4.219335 3.076713 35 H 2.163940 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745765 3.881455 2.131143 3.614358 4.907270 40 H 5.161829 5.049957 3.426965 5.636668 6.479470 41 H 5.623757 5.704729 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568112 43 H 4.949668 5.363948 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978389 45 H 6.339648 6.866895 8.569953 6.883350 4.849164 46 H 4.546817 5.147819 6.111179 4.615913 3.708899 47 H 8.285538 8.718627 10.374656 8.627669 6.868263 48 H 7.027455 7.462340 8.476190 6.967850 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090585 6.840106 4.147089 4.710086 22 C 6.648420 7.243109 1.373371 8.011247 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880785 7.709655 1.467740 9.232264 9.085485 25 C 4.602656 4.080858 7.279437 5.197964 4.728857 26 C 9.106532 9.076490 2.508205 10.473304 10.449349 27 C 8.053281 7.460676 2.478545 9.350383 8.835407 28 C 10.292854 10.057033 3.777479 11.649387 11.439940 29 C 9.369557 8.619362 3.758526 10.646398 9.979763 30 C 10.413995 9.856070 4.267157 11.731391 11.230697 31 C 11.753576 11.064912 5.695692 13.054041 12.426613 32 H 2.755106 3.856811 4.315359 3.989105 4.830080 33 H 4.123331 4.468718 3.612511 5.446813 5.718652 34 H 2.909211 4.161338 4.713282 4.189208 5.156161 35 H 4.551090 3.809518 4.075131 5.572790 4.968530 36 H 3.362493 2.986334 5.339819 4.149275 3.837069 37 H 4.553002 4.616685 4.323592 5.522056 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347713 4.591186 7.109611 3.980425 5.090104 43 H 7.567212 8.278962 2.219678 8.921795 9.548360 44 H 5.483426 4.605830 7.994878 5.958154 5.140185 45 H 9.245728 9.484177 2.740928 10.617960 10.833671 46 H 7.274404 6.487875 2.665989 8.525313 7.850752 47 H 11.234236 11.094218 4.655314 12.600595 12.476499 48 H 9.696832 8.688769 4.628169 10.915103 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711883 8.834998 0.000000 24 C 7.859917 2.536360 9.745297 0.000000 25 C 2.089800 7.649699 5.229691 8.000094 0.000000 26 C 8.956155 3.029970 11.059050 1.403609 9.169459 27 C 7.982751 3.768182 9.669797 1.403615 7.768216 28 C 10.003122 4.411596 12.148170 2.425137 10.004588 29 C 9.138565 4.951273 10.892319 2.425992 8.732630 30 C 10.088196 5.212571 12.075770 2.799652 9.808582 31 C 11.323508 6.617430 13.335115 4.228214 10.894400 32 H 4.797787 4.233792 4.856992 5.688928 5.924569 33 H 3.247338 3.775201 6.101399 4.630892 3.889929 34 H 2.645798 4.497221 5.139895 5.981300 4.132591 35 H 6.304743 4.871476 5.719489 4.864048 6.452096 36 H 5.961837 5.803192 4.323032 6.375245 6.415446 37 H 6.876153 4.697795 5.948928 5.370459 7.496865 38 H 3.671177 5.579687 5.076068 5.536371 3.129333 39 H 4.554641 7.206481 3.375042 7.309909 4.103663 40 H 4.637370 8.530628 2.164082 9.965342 5.932466 41 H 5.520197 9.390010 2.146713 9.746080 5.204369 42 H 1.080769 6.922283 4.803366 8.247437 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443365 44 H 3.135141 8.478643 5.778255 8.578747 1.081214 45 H 9.135240 2.738686 11.322551 2.164548 9.573037 46 H 7.324645 4.028951 8.748530 2.148133 7.000891 47 H 10.886035 5.076698 13.148448 3.409854 10.946962 48 H 9.440817 5.892831 11.027260 3.411061 8.806015 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512711 8.386274 33 H 5.731531 4.910552 6.825362 6.149774 7.007742 34 H 7.024384 6.427584 8.244159 7.740430 8.562655 35 H 6.187680 4.660739 7.125542 5.841368 6.979669 36 H 7.661096 6.340280 8.715452 7.574303 8.680288 37 H 6.510422 5.573866 7.606954 6.818133 7.743845 38 H 6.874740 5.163535 7.721814 6.239510 7.448188 39 H 8.704004 6.881464 9.575349 7.946205 9.241389 40 H 11.149886 10.190495 12.375367 11.514554 12.545509 41 H 11.133034 9.363879 12.047856 10.426332 11.729275 42 H 9.279017 8.530671 10.407924 9.744439 10.622081 43 H 2.927626 4.311130 4.259504 5.312231 5.292659 44 H 9.750785 8.196512 10.477626 9.042430 10.155650 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322590 3.301124 0.000000 34 H 9.925589 2.578087 1.778482 0.000000 35 H 8.218934 3.061666 4.289302 4.727587 0.000000 36 H 9.955198 2.501237 4.743045 4.520134 1.775669 37 H 9.049720 2.483912 4.905946 4.855761 1.774302 38 H 8.613350 4.033232 2.566555 3.473929 3.486812 39 H 10.381136 4.310107 4.507686 4.621380 3.490808 40 H 13.895152 4.521078 6.126002 4.662601 6.452903 41 H 12.859392 5.808308 6.570001 6.159628 5.525928 42 H 11.905220 4.726798 3.641129 2.544267 6.711843 43 H 6.626691 5.172364 4.590703 5.262715 5.934193 44 H 11.147137 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842698 5.943340 7.047374 6.647503 46 H 4.597680 5.562929 4.412273 5.915288 3.817426 47 H 2.673675 8.957275 7.720339 9.090139 8.141655 48 H 2.673386 8.041523 6.636365 8.266562 6.066337 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821819 0.000000 39 H 3.133481 4.671954 2.394813 0.000000 40 H 4.961517 6.181007 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195791 7.016028 4.496750 5.225011 4.233957 43 H 6.849211 5.674946 6.556666 8.261190 9.375906 44 H 7.091619 8.242642 3.648089 4.460361 6.723915 45 H 7.970107 6.712352 7.409526 9.223188 11.207069 46 H 5.513591 4.974480 4.242509 5.853899 9.416102 47 H 9.700367 8.515578 8.757381 10.637756 13.290271 48 H 7.821798 7.237722 6.324360 7.910289 11.839791 41 42 43 44 45 41 H 0.000000 42 H 5.989927 0.000000 43 H 10.432904 7.586893 0.000000 44 H 5.409540 4.166842 9.274830 0.000000 45 H 11.589670 9.337601 2.281334 10.236725 0.000000 46 H 8.334577 7.935199 4.777528 7.400674 4.298856 47 H 13.105022 11.246250 4.716264 11.429158 2.459480 48 H 10.351815 10.135789 6.332067 8.995482 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931806131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389209529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 4.91D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001289 -0.000001719 -0.000001457 2 9 0.000000875 -0.000001212 0.000001140 3 9 -0.000000602 0.000000896 0.000002693 4 8 -0.000000560 0.000000760 0.000000539 5 7 0.000000201 -0.000000507 0.000002417 6 7 0.000000165 -0.000000135 -0.000001494 7 7 -0.000000107 0.000000237 0.000002511 8 7 0.000000233 -0.000000561 0.000004234 9 7 -0.000000765 0.000001241 -0.000003398 10 6 0.000000013 0.000000018 0.000000607 11 6 0.000000141 -0.000000214 -0.000000642 12 6 0.000000528 -0.000000783 0.000001186 13 6 -0.000000139 0.000000283 0.000001153 14 6 -0.000000365 0.000000562 -0.000001268 15 6 0.000000375 -0.000000641 -0.000001010 16 6 0.000000096 -0.000000359 0.000001218 17 6 -0.000000845 0.000001112 0.000001441 18 6 0.000000554 -0.000000698 -0.000001823 19 6 0.000000079 -0.000000156 0.000001795 20 6 -0.000001009 0.000001317 0.000002041 21 6 0.000000566 -0.000000859 0.000003155 22 6 0.000001097 -0.000001587 -0.000001822 23 6 -0.000000532 0.000000678 0.000002206 24 6 0.000000351 -0.000000284 -0.000002183 25 6 -0.000000123 0.000000166 0.000003633 26 6 0.000000544 -0.000000786 -0.000002789 27 6 -0.000000379 0.000000581 -0.000001886 28 6 0.000000307 -0.000000365 -0.000003165 29 6 -0.000000540 0.000000981 -0.000002158 30 6 -0.000000207 0.000000545 -0.000002898 31 6 -0.000000821 0.000000806 -0.000003002 32 1 0.000000524 -0.000000733 -0.000000563 33 1 0.000000561 -0.000000798 0.000000878 34 1 0.000000935 -0.000001346 0.000001107 35 1 -0.000000746 0.000001060 -0.000001300 36 1 -0.000000579 0.000000839 -0.000000886 37 1 -0.000000222 0.000000357 -0.000002070 38 1 -0.000000599 0.000000825 0.000001301 39 1 -0.000001154 0.000001603 0.000001334 40 1 0.000000468 -0.000000668 0.000001976 41 1 -0.000001450 0.000001997 0.000002262 42 1 0.000001051 -0.000001485 0.000003034 43 1 0.000001530 -0.000002101 -0.000002229 44 1 -0.000000579 0.000000741 0.000004186 45 1 0.000001064 -0.000001444 -0.000003051 46 1 -0.000000659 0.000000945 -0.000001432 47 1 0.000000583 -0.000000757 -0.000003563 48 1 -0.000001149 0.000001646 -0.000001955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000036 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 18 19 101 DE= 6.46D-11 DEPred=-2.59D-12 R=-2.50D+01 Trust test=-2.50D+01 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00143 0.00267 0.00328 0.00371 0.00637 Eigenvalues --- 0.00688 0.01003 0.01205 0.01483 0.01548 Eigenvalues --- 0.01821 0.01909 0.01922 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02184 0.02197 0.02205 0.02222 0.02235 Eigenvalues --- 0.02245 0.02256 0.02269 0.02278 0.02439 Eigenvalues --- 0.02481 0.02512 0.02782 0.03396 0.04063 Eigenvalues --- 0.04903 0.05122 0.05412 0.05628 0.05663 Eigenvalues --- 0.05683 0.05956 0.06249 0.06699 0.06966 Eigenvalues --- 0.07824 0.08518 0.08759 0.09213 0.12377 Eigenvalues --- 0.13872 0.14719 0.15533 0.15970 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16009 0.16025 Eigenvalues --- 0.16070 0.16118 0.16207 0.16351 0.17227 Eigenvalues --- 0.17775 0.20415 0.20850 0.21752 0.21996 Eigenvalues --- 0.22481 0.22773 0.23126 0.23935 0.24232 Eigenvalues --- 0.24425 0.24795 0.24970 0.25005 0.25252 Eigenvalues --- 0.25406 0.25856 0.26147 0.26467 0.27457 Eigenvalues --- 0.28080 0.28720 0.30917 0.32093 0.32257 Eigenvalues --- 0.33006 0.33695 0.34238 0.34452 0.34453 Eigenvalues --- 0.34574 0.34680 0.34908 0.35234 0.35338 Eigenvalues --- 0.35370 0.35398 0.35468 0.35536 0.35555 Eigenvalues --- 0.35717 0.35920 0.35966 0.36214 0.36320 Eigenvalues --- 0.37479 0.41070 0.41948 0.42279 0.42354 Eigenvalues --- 0.43400 0.44617 0.45010 0.45700 0.45966 Eigenvalues --- 0.46585 0.46635 0.47263 0.47463 0.47820 Eigenvalues --- 0.48840 0.49350 0.49791 0.49908 0.52435 Eigenvalues --- 0.53254 0.53840 0.55164 0.56538 0.61163 Eigenvalues --- 0.63370 0.66857 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.15076877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42542557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 -0.00001 -0.00001 3.12620 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85306 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 -0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01168 0.00000 0.00000 0.00000 0.00000 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0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.609573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633137 2.627137 2 9 0 -3.562610 -1.017868 1.751511 3 9 0 -6.953663 -0.906173 -1.480679 4 8 0 -0.769906 0.275536 -1.203643 5 7 0 -2.138729 1.986179 0.763975 6 7 0 1.556311 -1.068450 0.257636 7 7 0 -1.855240 2.696676 -0.349390 8 7 0 -3.726360 3.486137 0.631516 9 7 0 8.613558 0.928139 -1.745814 10 6 0 -1.497812 -0.216173 -0.101797 11 6 0 -0.873096 -1.582572 0.305072 12 6 0 -1.381762 0.793726 1.068027 13 6 0 -2.971744 -0.418646 -0.466322 14 6 0 -0.802285 -2.536262 -0.888863 15 6 0 0.489295 -1.406012 0.914282 16 6 0 -3.934332 -0.803298 0.467798 17 6 0 -3.417796 -0.208311 -1.772190 18 6 0 2.655886 -0.964244 1.077973 19 6 0 -5.274497 -0.973783 0.158931 20 6 0 -4.752365 -0.368219 -2.134170 21 6 0 -3.260853 2.458888 1.325284 22 6 0 2.411823 -1.233742 2.402342 23 6 0 -5.660378 -0.748562 -1.155931 24 6 0 3.943017 -0.572128 0.491627 25 6 0 -2.836126 3.584625 -0.383397 26 6 0 5.139554 -0.645168 1.221751 27 6 0 3.982834 -0.109101 -0.832818 28 6 0 6.342448 -0.258856 0.652493 29 6 0 5.180348 0.278371 -1.413918 30 6 0 6.367804 0.206456 -0.671240 31 6 0 7.605523 0.604034 -1.263500 32 1 0 -1.531109 -2.008904 1.069152 33 1 0 -0.331241 1.063725 1.198424 34 1 0 -1.765279 0.383520 2.000828 35 1 0 -0.133756 -2.135265 -1.652104 36 1 0 -1.794015 -2.674829 -1.327433 37 1 0 -0.424524 -3.511304 -0.570383 38 1 0 -0.985359 1.225204 -1.278116 39 1 0 -2.686372 0.082938 -2.517844 40 1 0 -5.988726 -1.269203 0.918766 41 1 0 -5.088832 -0.202988 -3.151943 42 1 0 -3.686929 2.036018 2.224006 43 1 0 3.095115 -1.209390 3.239905 44 1 0 -2.900634 4.328051 -1.165816 45 1 0 5.137218 -1.017749 2.241076 46 1 0 3.057356 -0.055706 -1.396068 47 1 0 7.264107 -0.319690 1.222200 48 1 0 5.203980 0.638330 -2.437553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454813 0.000000 3 F 8.770986 4.686018 0.000000 4 O 4.545754 4.266735 6.301748 0.000000 5 N 4.998359 3.467992 6.048782 2.944740 0.000000 6 N 2.562173 5.332689 8.687216 3.058255 4.820836 7 N 5.869891 4.596383 6.344623 2.787403 1.350834 8 N 7.094547 4.644057 5.845446 4.734595 2.188148 9 N 9.345253 12.817071 15.677161 9.421743 11.091897 10 C 3.815820 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105569 6.373359 2.395712 3.814237 12 C 3.593762 2.916354 6.358588 2.409020 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952731 4.110533 6.391157 2.829549 4.997042 15 C 1.749197 4.155664 7.834749 2.983085 4.293724 16 C 5.234936 1.353564 3.594927 3.737806 3.330630 17 C 6.233202 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255096 9.944521 4.298707 5.638433 19 C 6.554621 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140082 4.557799 21 C 5.883945 3.515759 5.730088 4.167410 1.340777 22 C 1.712540 6.013654 10.143839 5.040283 5.810307 23 C 7.505850 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623676 11.078773 5.079776 6.603540 25 C 7.016627 5.125285 6.190751 3.986494 2.087547 26 C 4.702805 8.726237 12.394239 6.453833 7.752868 27 C 4.966827 8.027350 10.984626 4.782677 6.664344 28 C 6.077176 9.994704 13.481691 7.369966 8.773994 29 C 6.285539 9.388263 12.191875 5.953969 7.824878 30 C 6.759531 10.294748 13.392334 7.157872 8.808426 31 C 8.184084 11.681099 14.638914 8.382083 10.048454 32 H 2.797448 2.361093 6.092761 3.311147 4.052533 33 H 3.241745 3.883386 7.410436 2.565852 2.075255 34 H 3.293181 2.292694 6.379931 3.357240 2.058589 35 H 4.400678 4.958852 6.931897 2.533332 5.181087 36 H 4.822413 3.918334 5.456519 3.125505 5.120333 37 H 3.893441 4.632062 7.088371 3.854928 5.911120 38 H 5.145240 4.566424 6.340697 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331751 3.833090 40 H 6.972796 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369355 42 H 5.780653 3.092722 5.749150 4.832918 2.128638 43 H 2.449417 6.824757 11.106475 6.073592 6.613246 44 H 7.958348 6.125999 6.627464 4.578680 3.128731 45 H 4.435367 8.713592 12.651218 6.959367 8.009046 46 H 4.893289 7.393034 10.047435 3.846386 5.986183 47 H 6.780830 10.862110 14.484284 8.413345 9.692282 48 H 7.109435 9.856183 12.292655 6.110766 8.122921 6 7 8 9 10 6 N 0.000000 7 N 5.116965 0.000000 8 N 6.985031 2.255330 0.000000 9 N 7.602955 10.708570 12.824533 0.000000 10 C 3.191118 2.945122 4.383067 10.307864 0.000000 11 C 2.483664 4.439019 5.825761 10.025289 1.556553 12 C 3.571653 2.419601 3.596771 10.384710 1.549791 13 C 4.631376 3.311418 4.125776 11.733293 1.531780 14 C 3.005313 5.365015 6.865206 10.069486 2.546771 15 C 1.297557 4.891397 6.464119 8.861604 2.529175 16 C 5.501057 4.152136 4.297594 12.858752 2.570172 17 C 5.440751 3.592338 4.418367 12.084937 2.544919 18 C 1.375819 5.982471 7.793477 6.859208 4.382314 19 C 6.832177 5.042021 4.744571 14.146499 3.860738 20 C 6.783101 4.579558 4.853635 13.434258 3.840023 21 C 6.065232 2.199277 1.324105 12.360278 3.507252 22 C 2.314948 6.420907 7.942945 7.768040 4.753042 23 C 7.360781 5.196080 4.986790 14.384177 4.326846 24 C 2.448970 6.709111 8.678043 5.391744 5.484658 25 C 6.430826 1.323535 1.353612 11.832513 4.039362 26 C 3.734745 7.909713 9.799005 4.832229 6.781626 27 C 2.827978 6.495321 8.631436 4.832498 5.530221 28 C 4.870161 8.771604 10.742733 3.509812 7.876576 29 C 4.212086 7.515379 9.685195 3.509884 6.823786 30 C 5.063464 8.597863 10.693252 2.592093 7.897519 31 C 6.457866 9.732461 11.845218 1.163531 9.213740 32 H 3.327938 4.925424 5.933475 10.929983 2.141521 33 H 2.999017 2.717505 4.209074 9.417874 2.165549 34 H 4.022424 3.298834 3.917536 11.047814 2.202771 35 H 2.764331 5.292281 7.051376 9.268696 2.819046 36 H 4.039502 5.460163 6.747514 11.021524 2.763134 37 H 3.252208 6.374544 7.830126 10.137910 3.497058 38 H 3.752262 1.945368 4.033807 9.614895 1.929741 39 H 5.198975 3.496370 4.752033 11.357765 2.709138 40 H 7.576606 5.867036 5.273905 15.005166 4.724270 41 H 7.518788 5.168991 5.457154 13.820714 4.711580 42 H 6.402804 3.227060 2.154165 12.972620 3.908191 43 H 3.358825 7.255784 8.682408 7.738193 5.766145 44 H 7.142324 2.102566 2.149662 12.019668 4.873399 45 H 4.093837 8.330782 10.071678 5.636196 7.082034 46 H 2.452249 5.727543 7.916726 5.653464 4.738190 47 H 5.836948 9.732978 11.645754 3.491017 8.861992 48 H 4.845889 7.643939 9.863070 3.491092 7.148423 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060946 0.000000 15 C 1.502804 2.891944 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827977 4.486768 17 C 3.560773 3.635429 1.395885 3.611166 4.890499 18 C 3.665163 4.403767 5.861122 4.277690 2.217222 19 C 4.445707 4.370804 2.449854 4.851793 5.829123 20 C 4.740599 4.792197 2.440261 4.674862 6.151835 21 C 4.803708 2.523871 3.402004 5.991537 5.400924 22 C 3.912917 4.503589 6.154381 4.781116 2.437235 23 C 5.074265 5.062726 2.795202 5.183461 6.522001 24 C 4.924504 5.527302 6.982489 5.318032 3.578016 25 C 5.570223 3.465677 4.006425 6.469718 6.135866 26 C 6.153941 6.679942 8.288189 6.583037 4.722111 27 C 5.200574 5.762569 6.971105 5.365782 4.115721 28 C 7.344182 7.806665 9.382508 7.655688 5.970252 29 C 6.562181 7.034695 8.236527 6.632476 5.501240 30 C 7.522263 7.964027 9.362687 7.679847 6.298477 31 C 8.895429 9.286727 10.656452 8.982931 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617941 34 H 2.745377 1.088794 2.861093 4.219335 3.076704 35 H 2.163939 4.187557 3.522363 1.090994 2.739770 36 H 2.169375 4.235452 2.686805 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703142 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614356 4.907272 40 H 5.161830 5.049957 3.426965 5.636677 6.479466 41 H 5.623755 5.704730 3.426533 5.379608 7.006921 42 H 4.969321 2.862406 3.711432 6.238338 5.568105 43 H 4.949668 5.363950 7.153193 5.830698 3.498211 44 H 6.419492 4.448425 4.798488 7.183214 6.978389 45 H 6.339638 6.866920 8.569959 6.883320 4.849157 46 H 4.546828 5.147725 6.111154 4.615977 3.708905 47 H 8.285534 8.718631 10.374659 8.627656 6.868260 48 H 7.027464 7.462254 8.476168 6.967905 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620362 6.751628 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439580 4.090590 6.840087 4.147092 4.710092 22 C 6.648416 7.243113 1.373371 8.011241 8.523771 23 C 2.370385 2.387639 8.613774 1.388701 1.387840 24 C 7.880776 7.709656 1.467740 9.232257 9.085486 25 C 4.602657 4.080863 7.279423 5.197966 4.728864 26 C 9.106529 9.076495 2.508204 10.473301 10.449353 27 C 8.053262 7.460669 2.478545 9.350370 8.835404 28 C 10.292849 10.057037 3.777478 11.649383 11.439945 29 C 9.369538 8.619355 3.758526 10.646385 9.979761 30 C 10.413982 9.856069 4.267156 11.731382 11.230698 31 C 11.753563 11.064910 5.695691 13.054032 12.426615 32 H 2.755103 3.856805 4.315359 3.989101 4.830074 33 H 4.123331 4.468719 3.612491 5.446813 5.718653 34 H 2.909211 4.161339 4.713261 4.189208 5.156162 35 H 4.551099 3.809527 4.075134 5.572801 4.968541 36 H 3.362505 2.986333 5.339822 4.149288 3.837071 37 H 4.553007 4.616686 4.323600 5.522061 5.572668 38 H 3.982396 2.866325 4.858344 5.029647 4.178775 39 H 3.355127 1.084346 6.524279 3.870423 2.149203 40 H 2.154292 3.869938 8.651454 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404479 1.084606 42 H 3.347714 4.591190 7.109590 3.980428 5.090109 43 H 7.567207 8.278965 2.219677 8.921789 9.548361 44 H 5.483427 4.605836 7.994867 5.958156 5.140192 45 H 9.245730 9.484184 2.740926 10.617960 10.833676 46 H 7.274379 6.487861 2.665989 8.525295 7.850745 47 H 11.234235 11.094225 4.655314 12.600594 12.476505 48 H 9.696809 8.688758 4.628169 10.915086 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711888 8.834995 0.000000 24 C 7.859884 2.536359 9.745295 0.000000 25 C 2.089800 7.649704 5.229696 8.000065 0.000000 26 C 8.956155 3.029972 11.059051 1.403609 9.169467 27 C 7.982667 3.768177 9.669791 1.403615 7.768127 28 C 10.003107 4.411597 12.148170 2.425136 10.004580 29 C 9.138476 4.951268 10.892313 2.425992 8.732533 30 C 10.088141 5.212568 12.075767 2.799652 9.808527 31 C 11.323445 6.617427 13.335113 4.228213 10.894335 32 H 4.797789 4.233791 4.856987 5.688929 5.924569 33 H 3.247337 3.775205 6.101400 4.630859 3.889929 34 H 2.645799 4.497214 5.139896 5.981270 4.132591 35 H 6.304746 4.871473 5.719501 4.864058 6.452098 36 H 5.961842 5.803190 4.323041 6.375254 6.415447 37 H 6.876155 4.697791 5.948931 5.370478 7.496866 38 H 3.671176 5.579698 5.076069 5.536360 3.129333 39 H 4.554646 7.206488 3.375042 7.309913 4.103670 40 H 4.637371 8.530620 2.164082 9.965333 5.932466 41 H 5.520203 9.390013 2.146713 9.746084 5.204377 42 H 1.080769 6.922277 4.803370 8.247402 3.149698 43 H 7.584218 1.081200 9.807874 2.945856 8.443371 44 H 3.135141 8.478649 5.778260 8.578720 1.081214 45 H 9.135276 2.738693 11.322553 2.164547 9.573083 46 H 7.324527 4.028945 8.748520 2.148134 7.000760 47 H 10.886041 5.076700 13.148451 3.409854 10.946977 48 H 9.440697 5.892824 11.027252 3.411061 8.805879 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810346 6.134355 8.076458 7.512717 8.386276 33 H 5.731532 4.910469 6.825348 6.149693 7.007693 34 H 7.024378 6.427522 8.244143 7.740367 8.562613 35 H 6.187668 4.660781 7.125538 5.841410 6.979687 36 H 7.661086 6.340314 8.715449 7.574338 8.680304 37 H 6.510410 5.573927 7.606954 6.818194 7.743877 38 H 6.874750 5.163488 7.721816 6.239461 7.448165 39 H 8.704013 6.881461 9.575357 7.946202 9.241392 40 H 11.149880 10.190480 12.375360 11.514539 12.545498 41 H 11.133041 9.363881 12.047863 10.426336 11.729281 42 H 9.279013 8.530591 10.407906 9.744353 10.622025 43 H 2.927631 4.311120 4.259505 5.312221 5.292652 44 H 9.750796 8.196422 10.477620 9.042330 10.155594 45 H 1.085285 3.406914 2.133563 3.878242 3.390370 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322536 3.301127 0.000000 34 H 9.925543 2.578089 1.778482 0.000000 35 H 8.218955 3.061666 4.289295 4.727585 0.000000 36 H 9.955217 2.501238 4.743042 4.520137 1.775669 37 H 9.049755 2.483911 4.905943 4.855760 1.774303 38 H 8.613323 4.033232 2.566554 3.473928 3.486811 39 H 10.381139 4.310101 4.507687 4.621381 3.490814 40 H 13.895140 4.521075 6.126002 4.662601 6.452915 41 H 12.859399 5.808301 6.570002 6.159629 5.525938 42 H 11.905157 4.726800 3.641129 2.544268 6.711846 43 H 6.626684 5.172363 4.590709 5.262709 5.934189 44 H 11.147071 6.857673 4.779879 5.184206 7.047450 45 H 4.583095 6.842688 5.943374 7.047393 6.647470 46 H 4.597680 5.562940 4.412154 5.915203 3.817501 47 H 2.673674 8.957270 7.720344 9.090136 8.141640 48 H 2.673386 8.041533 6.636261 8.266482 6.066398 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133474 4.671952 2.394816 0.000000 40 H 4.961531 6.181014 6.006832 4.954202 0.000000 41 H 4.504959 6.274168 4.731749 2.501129 4.303173 42 H 6.195799 7.016031 4.496749 5.225015 4.233958 43 H 6.849210 5.674941 6.556678 8.261197 9.375896 44 H 7.091619 8.242643 3.648088 4.460368 6.723916 45 H 7.970078 6.712309 7.409555 9.223199 11.207067 46 H 5.513648 4.974575 4.242427 5.853889 9.416083 47 H 9.700354 8.515562 8.757395 10.637767 13.290268 48 H 7.821849 7.237806 6.324289 7.910282 11.839773 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432907 7.586887 0.000000 44 H 5.409549 4.166842 9.274839 0.000000 45 H 11.589675 9.337631 2.281352 10.236775 0.000000 46 H 8.334576 7.935088 4.777515 7.400540 4.298856 47 H 13.105031 11.246251 4.716269 11.429177 2.459482 48 H 10.351818 10.135676 6.332054 8.995338 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1939659037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1397062334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 507. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001180 -0.000001754 -0.000001293 2 9 0.000000777 -0.000001183 0.000000882 3 9 -0.000000747 0.000000875 0.000002649 4 8 -0.000000469 0.000000755 0.000000665 5 7 0.000000572 -0.000000722 0.000002327 6 7 0.000000038 -0.000000207 -0.000001194 7 7 -0.000000265 0.000000140 0.000002825 8 7 0.000000360 -0.000000400 0.000003810 9 7 -0.000000879 0.000001192 -0.000003355 10 6 -0.000000141 0.000000089 0.000000555 11 6 0.000000173 -0.000000235 -0.000000610 12 6 0.000000499 -0.000000633 0.000001202 13 6 -0.000000339 0.000000215 0.000001110 14 6 -0.000000399 0.000000548 -0.000001270 15 6 0.000000638 -0.000000553 -0.000001306 16 6 0.000000432 -0.000000346 0.000001426 17 6 -0.000000750 0.000001109 0.000001567 18 6 0.000000390 -0.000000717 -0.000001903 19 6 0.000000205 -0.000000200 0.000002037 20 6 -0.000000898 0.000001375 0.000001915 21 6 0.000000643 -0.000000844 0.000003016 22 6 0.000001216 -0.000001537 -0.000002003 23 6 -0.000000607 0.000000691 0.000002056 24 6 0.000000101 -0.000000330 -0.000002153 25 6 -0.000000426 0.000000341 0.000003822 26 6 0.000000766 -0.000000708 -0.000002739 27 6 -0.000000358 0.000000600 -0.000002109 28 6 0.000000314 -0.000000385 -0.000003051 29 6 -0.000000739 0.000000922 -0.000002178 30 6 -0.000000382 0.000000453 -0.000002734 31 6 -0.000000389 0.000000945 -0.000003187 32 1 0.000000558 -0.000000736 -0.000000588 33 1 0.000000545 -0.000000819 0.000000884 34 1 0.000000937 -0.000001333 0.000001071 35 1 -0.000000725 0.000001072 -0.000001316 36 1 -0.000000570 0.000000839 -0.000000877 37 1 -0.000000223 0.000000357 -0.000002081 38 1 -0.000000629 0.000000798 0.000001251 39 1 -0.000001183 0.000001609 0.000001336 40 1 0.000000405 -0.000000693 0.000002004 41 1 -0.000001480 0.000002000 0.000002256 42 1 0.000000998 -0.000001539 0.000003154 43 1 0.000001544 -0.000002120 -0.000002160 44 1 -0.000000568 0.000000674 0.000004264 45 1 0.000001066 -0.000001411 -0.000003004 46 1 -0.000000615 0.000000910 -0.000001407 47 1 0.000000560 -0.000000730 -0.000003560 48 1 -0.000001136 0.000001627 -0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004264 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000052 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 18 19 102 DE= -3.05D-11 DEPred=-1.61D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 Eigenvalues --- 0.00117 0.00223 0.00356 0.00376 0.00649 Eigenvalues --- 0.00688 0.01009 0.01248 0.01477 0.01548 Eigenvalues --- 0.01819 0.01912 0.01924 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02204 0.02222 0.02236 Eigenvalues --- 0.02245 0.02256 0.02270 0.02284 0.02439 Eigenvalues --- 0.02481 0.02512 0.02782 0.03391 0.04063 Eigenvalues --- 0.04903 0.05152 0.05438 0.05630 0.05664 Eigenvalues --- 0.05682 0.05956 0.06248 0.06706 0.06963 Eigenvalues --- 0.07831 0.08539 0.08766 0.09223 0.12490 Eigenvalues --- 0.14128 0.14855 0.15595 0.15973 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16011 0.16027 Eigenvalues --- 0.16065 0.16120 0.16229 0.16349 0.17223 Eigenvalues --- 0.17783 0.20405 0.20910 0.21728 0.22047 Eigenvalues --- 0.22523 0.22789 0.23185 0.23990 0.24222 Eigenvalues --- 0.24466 0.24795 0.24976 0.25003 0.25243 Eigenvalues --- 0.25424 0.25870 0.26159 0.26465 0.27461 Eigenvalues --- 0.28069 0.28719 0.30925 0.32131 0.32406 Eigenvalues --- 0.33071 0.33733 0.34239 0.34453 0.34463 Eigenvalues --- 0.34577 0.34682 0.34905 0.35249 0.35339 Eigenvalues --- 0.35376 0.35400 0.35467 0.35547 0.35568 Eigenvalues --- 0.35720 0.35932 0.35994 0.36220 0.36351 Eigenvalues --- 0.37512 0.41418 0.42064 0.42274 0.42369 Eigenvalues --- 0.43413 0.44667 0.45101 0.45710 0.45999 Eigenvalues --- 0.46583 0.46808 0.47251 0.47487 0.47879 Eigenvalues --- 0.49072 0.49403 0.49790 0.49946 0.52540 Eigenvalues --- 0.53350 0.53863 0.55536 0.56761 0.61359 Eigenvalues --- 0.63395 0.67167 1.26590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.79907991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43070 0.56930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.046365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633127 2.627136 2 9 0 -3.562614 -1.017882 1.751503 3 9 0 -6.953657 -0.906175 -1.480696 4 8 0 -0.769905 0.275552 -1.203632 5 7 0 -2.138741 1.986178 0.763991 6 7 0 1.556313 -1.068447 0.257635 7 7 0 -1.855252 2.696682 -0.349368 8 7 0 -3.726378 3.486130 0.631536 9 7 0 8.613567 0.928107 -1.745828 10 6 0 -1.497813 -0.216166 -0.101792 11 6 0 -0.873094 -1.582566 0.305069 12 6 0 -1.381771 0.793726 1.068039 13 6 0 -2.971744 -0.418642 -0.466323 14 6 0 -0.802280 -2.536249 -0.888870 15 6 0 0.489297 -1.406006 0.914281 16 6 0 -3.934333 -0.803304 0.467791 17 6 0 -3.417791 -0.208299 -1.772192 18 6 0 2.655889 -0.964239 1.077972 19 6 0 -5.274496 -0.973791 0.158919 20 6 0 -4.752359 -0.368209 -2.134177 21 6 0 -3.260868 2.458879 1.325300 22 6 0 2.411824 -1.233733 2.402342 23 6 0 -5.660374 -0.748562 -1.155943 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836141 3.584627 -0.383373 26 6 0 5.139552 -0.645130 1.221762 27 6 0 3.982845 -0.109146 -0.832836 28 6 0 6.342447 -0.258826 0.652501 29 6 0 5.180360 0.278317 -1.413939 30 6 0 6.367811 0.206440 -0.671249 31 6 0 7.605531 0.604009 -1.263511 32 1 0 -1.531105 -2.008904 1.069147 33 1 0 -0.331250 1.063728 1.198441 34 1 0 -1.765289 0.383512 2.000835 35 1 0 -0.133752 -2.135247 -1.652110 36 1 0 -1.794009 -2.674817 -1.327440 37 1 0 -0.424515 -3.511292 -0.570396 38 1 0 -0.985362 1.225219 -1.278101 39 1 0 -2.686367 0.082957 -2.517841 40 1 0 -5.988726 -1.269219 0.918750 41 1 0 -5.088823 -0.202972 -3.151949 42 1 0 -3.686945 2.036002 2.224018 43 1 0 3.095116 -1.209383 3.239905 44 1 0 -2.900650 4.328058 -1.165788 45 1 0 5.137211 -1.017672 2.241100 46 1 0 3.057371 -0.055781 -1.396096 47 1 0 7.264101 -0.319630 1.222218 48 1 0 5.203997 0.638241 -2.437587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545746 4.266735 6.301749 0.000000 5 N 4.998352 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332693 8.687216 3.058256 4.820846 7 N 5.869883 4.596383 6.344621 2.787403 1.350834 8 N 7.094540 4.644057 5.845443 4.734595 2.188148 9 N 9.345254 12.817082 15.677160 9.421748 11.091926 10 C 3.815816 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593755 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952735 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638441 19 C 6.554623 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883939 3.515759 5.730087 4.167411 1.340777 22 C 1.712540 6.013659 10.143841 5.040277 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854570 24 C 3.975753 7.623683 11.078773 5.079776 6.603555 25 C 7.016619 5.125285 6.190748 3.986494 2.087547 26 C 4.702805 8.726241 12.394238 6.453826 7.752863 27 C 4.966828 8.027363 10.984628 4.782689 6.664387 28 C 6.077176 9.994709 13.481690 7.369962 8.773997 29 C 6.285541 9.388277 12.191876 5.953980 7.824922 30 C 6.759532 10.294757 13.392334 7.157876 8.808451 31 C 8.184086 11.681109 14.638913 8.382088 10.048482 32 H 2.797449 2.361093 6.092764 3.311147 4.052532 33 H 3.241734 3.883386 7.410436 2.565852 2.075255 34 H 3.293176 2.292695 6.379931 3.357240 2.058589 35 H 4.400681 4.958849 6.931891 2.533333 5.181088 36 H 4.822416 3.918328 5.456514 3.125508 5.120333 37 H 3.893448 4.632060 7.088369 3.854928 5.911120 38 H 5.145233 4.566424 6.340696 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331752 3.833089 40 H 6.972799 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369353 42 H 5.780648 3.092723 5.749150 4.832918 2.128638 43 H 2.449417 6.824762 11.106478 6.073585 6.613245 44 H 7.958339 6.125998 6.627460 4.578680 3.128731 45 H 4.435367 8.713591 12.651217 6.959356 8.009023 46 H 4.893291 7.393052 10.047438 3.846409 5.986247 47 H 6.780830 10.862112 14.484282 8.413338 9.692274 48 H 7.109437 9.856200 12.292656 6.110784 8.122982 6 7 8 9 10 6 N 0.000000 7 N 5.116975 0.000000 8 N 6.985042 2.255330 0.000000 9 N 7.602955 10.708601 12.824569 0.000000 10 C 3.191122 2.945122 4.383066 10.307872 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571663 2.419601 3.596771 10.384733 1.549791 13 C 4.631378 3.311416 4.125775 11.733298 1.531780 14 C 3.005309 5.365015 6.865205 10.069474 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152136 4.297593 12.858759 2.570172 17 C 5.440751 3.592335 4.418364 12.084937 2.544919 18 C 1.375819 5.982478 7.793486 6.859209 4.382316 19 C 6.832179 5.042019 4.744569 14.146504 3.860738 20 C 6.783100 4.579556 4.853632 13.434256 3.840023 21 C 6.065243 2.199277 1.324105 12.360311 3.507252 22 C 2.314948 6.420904 7.942946 7.768042 4.753040 23 C 7.360782 5.196078 4.986787 14.384178 4.326846 24 C 2.448970 6.709125 8.678059 5.391744 5.484662 25 C 6.430836 1.323535 1.353612 11.832548 4.039361 26 C 3.734748 7.909706 9.799000 4.832229 6.781624 27 C 2.827975 6.495367 8.631484 4.832498 5.530234 28 C 4.870162 8.771605 10.742736 3.509812 7.876577 29 C 4.212083 7.515426 9.685247 3.509884 6.823799 30 C 5.063464 8.597888 10.693281 2.592093 7.897526 31 C 6.457866 9.732490 11.845252 1.163531 9.213748 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999030 2.717506 4.209074 9.417901 2.165549 34 H 4.022434 3.298834 3.917536 11.047838 2.202771 35 H 2.764328 5.292281 7.051375 9.268684 2.819046 36 H 4.039499 5.460163 6.747512 11.021513 2.763134 37 H 3.252201 6.374544 7.830125 10.137891 3.497058 38 H 3.752267 1.945368 4.033808 9.614909 1.929741 39 H 5.198974 3.496368 4.752031 11.357763 2.709138 40 H 7.576609 5.867035 5.273903 15.005172 4.724270 41 H 7.518787 5.168988 5.457151 13.820709 4.711580 42 H 6.402814 3.227060 2.154165 12.972652 3.908191 43 H 3.358825 7.255782 8.682408 7.738197 5.766144 44 H 7.142333 2.102566 2.149662 12.019705 4.873398 45 H 4.093842 8.330757 10.071651 5.636196 7.082027 46 H 2.452242 5.727614 7.916797 5.653464 4.738212 47 H 5.836951 9.732966 11.645744 3.491018 8.861989 48 H 4.845885 7.644006 9.863143 3.491092 7.148441 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486770 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665164 4.403775 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400926 22 C 3.912917 4.503589 6.154381 4.781117 2.437235 23 C 5.074266 5.062726 2.795203 5.183457 6.522002 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679940 8.288187 6.583044 4.722113 27 C 5.200571 5.762604 6.971113 5.365761 4.115719 28 C 7.344183 7.806669 9.382508 7.655691 5.970253 29 C 6.562177 7.034729 8.236535 6.632455 5.501238 30 C 7.522262 7.964046 9.362692 7.679837 6.298477 31 C 8.895428 9.286749 10.656456 8.982921 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745377 1.088793 2.861093 4.219335 3.076708 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479468 41 H 5.623756 5.704730 3.426533 5.379606 7.006921 42 H 4.969322 2.862406 3.711432 6.238337 5.568108 43 H 4.949668 5.363950 7.153193 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339644 6.866903 8.569955 6.883338 4.849161 46 H 4.546822 5.147776 6.111167 4.615940 3.708902 47 H 8.285536 8.718626 10.374657 8.627665 6.868262 48 H 7.027459 7.462300 8.476179 6.967874 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090589 6.840096 4.147091 4.710090 22 C 6.648418 7.243111 1.373371 8.011244 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602656 4.080861 7.279430 5.197964 4.728860 26 C 9.106530 9.076492 2.508205 10.473302 10.449351 27 C 8.053272 7.460673 2.478545 9.350377 8.835406 28 C 10.292851 10.057035 3.777479 11.649385 11.439942 29 C 9.369548 8.619359 3.758526 10.646392 9.979762 30 C 10.413988 9.856069 4.267157 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426613 32 H 2.755105 3.856808 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909211 4.161338 4.713271 4.189208 5.156161 35 H 4.551095 3.809523 4.075132 5.572796 4.968536 36 H 3.362500 2.986333 5.339820 4.149282 3.837069 37 H 4.553005 4.616685 4.323596 5.522058 5.572667 38 H 3.982395 2.866324 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347715 4.591190 7.109600 3.980428 5.090109 43 H 7.567210 8.278964 2.219678 8.921792 9.548361 44 H 5.483425 4.605833 7.994873 5.958154 5.140187 45 H 9.245728 9.484180 2.740928 10.617959 10.833673 46 H 7.274392 6.487869 2.665989 8.525305 7.850749 47 H 11.234235 11.094220 4.655314 12.600594 12.476501 48 H 9.696821 8.688764 4.628169 10.915095 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711887 8.834996 0.000000 24 C 7.859900 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229693 8.000079 0.000000 26 C 8.956152 3.029971 11.059050 1.403609 9.169460 27 C 7.982711 3.768180 9.669794 1.403615 7.768176 28 C 10.003111 4.411596 12.148170 2.425137 10.004582 29 C 9.138523 4.951271 10.892316 2.425992 8.732585 30 C 10.088168 5.212570 12.075768 2.799652 9.808555 31 C 11.323476 6.617429 13.335114 4.228213 10.894368 32 H 4.797788 4.233791 4.856989 5.688929 5.924569 33 H 3.247337 3.775203 6.101400 4.630875 3.889929 34 H 2.645799 4.497218 5.139896 5.981285 4.132591 35 H 6.304745 4.871474 5.719495 4.864053 6.452097 36 H 5.961840 5.803191 4.323037 6.375249 6.415446 37 H 6.876155 4.697793 5.948929 5.370469 7.496865 38 H 3.671177 5.579694 5.076068 5.536366 3.129334 39 H 4.554645 7.206485 3.375042 7.309911 4.103667 40 H 4.637370 8.530624 2.164082 9.965338 5.932465 41 H 5.520202 9.390012 2.146713 9.746082 5.204373 42 H 1.080769 6.922280 4.803370 8.247418 3.149698 43 H 7.584219 1.081200 9.807876 2.945858 8.443369 44 H 3.135141 8.478647 5.778256 8.578734 1.081214 45 H 9.135252 2.738689 11.322552 2.164548 9.573054 46 H 7.324592 4.028949 8.748525 2.148134 7.000833 47 H 10.886033 5.076699 13.148449 3.409854 10.946965 48 H 9.440761 5.892828 11.027256 3.411061 8.805953 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810349 6.134351 8.076459 7.512713 8.386274 33 H 5.731529 4.910513 6.825352 6.149735 7.007717 34 H 7.024379 6.427554 8.244149 7.740400 8.562634 35 H 6.187675 4.660757 7.125541 5.841386 6.979678 36 H 7.661092 6.340295 8.715452 7.574319 8.680296 37 H 6.510419 5.573894 7.606956 6.818161 7.743861 38 H 6.874744 5.163514 7.721814 6.239487 7.448176 39 H 8.704008 6.881463 9.575352 7.946203 9.241389 40 H 11.149883 10.190488 12.375363 11.514546 12.545504 41 H 11.133037 9.363880 12.047859 10.426334 11.729277 42 H 9.279011 8.530633 10.407911 9.744398 10.622052 43 H 2.927628 4.311126 4.259504 5.312227 5.292656 44 H 9.750787 8.196472 10.477620 9.042384 10.155622 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322563 3.301126 0.000000 34 H 9.925565 2.578088 1.778482 0.000000 35 H 8.218943 3.061666 4.289299 4.727586 0.000000 36 H 9.955207 2.501238 4.743043 4.520135 1.775669 37 H 9.049738 2.483911 4.905944 4.855760 1.774303 38 H 8.613336 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310104 4.507687 4.621380 3.490811 40 H 13.895146 4.521077 6.126002 4.662601 6.452910 41 H 12.859395 5.808304 6.570002 6.159629 5.525933 42 H 11.905187 4.726800 3.641128 2.544267 6.711846 43 H 6.626688 5.172364 4.590707 5.262713 5.934191 44 H 11.147104 6.857672 4.779880 5.184206 7.047449 45 H 4.583094 6.842694 5.943352 7.047380 6.647489 46 H 4.597680 5.562933 4.412219 5.915249 3.817458 47 H 2.673674 8.957273 7.720338 9.090135 8.141650 48 H 2.673386 8.041527 6.636317 8.266525 6.066364 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671953 2.394814 0.000000 40 H 4.961525 6.181011 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731747 2.501129 4.303173 42 H 6.195796 7.016030 4.496750 5.225015 4.233959 43 H 6.849210 5.674943 6.556673 8.261194 9.375901 44 H 7.091618 8.242642 3.648089 4.460364 6.723914 45 H 7.970096 6.712336 7.409538 9.223193 11.207068 46 H 5.513615 4.974522 4.242473 5.853895 9.416093 47 H 9.700363 8.515574 8.757386 10.637760 13.290269 48 H 7.821820 7.237760 6.324327 7.910285 11.839782 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432905 7.586890 0.000000 44 H 5.409544 4.166842 9.274836 0.000000 45 H 11.589672 9.337610 2.281341 10.236745 0.000000 46 H 8.334577 7.935149 4.777523 7.400615 4.298856 47 H 13.105026 11.246245 4.716266 11.429163 2.459481 48 H 10.351816 10.135736 6.332062 8.995417 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935578849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392982229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001257 -0.000001727 -0.000001384 2 9 0.000000834 -0.000001196 0.000001008 3 9 -0.000000661 0.000000887 0.000002673 4 8 -0.000000533 0.000000770 0.000000562 5 7 0.000000426 -0.000000513 0.000002225 6 7 0.000000200 -0.000000151 -0.000001373 7 7 -0.000000272 0.000000227 0.000002696 8 7 0.000000237 -0.000000381 0.000003992 9 7 -0.000000862 0.000001204 -0.000003351 10 6 -0.000000028 0.000000070 0.000000585 11 6 0.000000186 -0.000000236 -0.000000621 12 6 0.000000488 -0.000000714 0.000001205 13 6 -0.000000172 0.000000254 0.000001161 14 6 -0.000000386 0.000000560 -0.000001246 15 6 0.000000400 -0.000000625 -0.000001115 16 6 0.000000213 -0.000000379 0.000001402 17 6 -0.000000852 0.000001115 0.000001412 18 6 0.000000597 -0.000000695 -0.000001777 19 6 0.000000069 -0.000000166 0.000001810 20 6 -0.000001007 0.000001328 0.000002014 21 6 0.000000602 -0.000000973 0.000003210 22 6 0.000001151 -0.000001546 -0.000002005 23 6 -0.000000483 0.000000693 0.000002178 24 6 0.000000207 -0.000000305 -0.000002182 25 6 -0.000000111 0.000000138 0.000003687 26 6 0.000000491 -0.000000777 -0.000002819 27 6 -0.000000398 0.000000545 -0.000001813 28 6 0.000000289 -0.000000469 -0.000002888 29 6 -0.000000879 0.000000976 -0.000002301 30 6 -0.000000420 0.000000453 -0.000002732 31 6 -0.000000214 0.000001007 -0.000003297 32 1 0.000000519 -0.000000732 -0.000000568 33 1 0.000000557 -0.000000810 0.000000876 34 1 0.000000933 -0.000001352 0.000001113 35 1 -0.000000729 0.000001075 -0.000001318 36 1 -0.000000592 0.000000836 -0.000000893 37 1 -0.000000219 0.000000352 -0.000002075 38 1 -0.000000611 0.000000805 0.000001295 39 1 -0.000001155 0.000001607 0.000001329 40 1 0.000000457 -0.000000673 0.000001990 41 1 -0.000001446 0.000001996 0.000002274 42 1 0.000001002 -0.000001523 0.000003122 43 1 0.000001511 -0.000002109 -0.000002223 44 1 -0.000000590 0.000000717 0.000004229 45 1 0.000001085 -0.000001441 -0.000003057 46 1 -0.000000614 0.000000955 -0.000001433 47 1 0.000000629 -0.000000754 -0.000003572 48 1 -0.000001107 0.000001675 -0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001456 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 0.000000042 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 DE= -2.64D-11 DEPred=-2.05D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00153 0.00275 0.00320 0.00368 0.00632 Eigenvalues --- 0.00692 0.01003 0.01200 0.01487 0.01548 Eigenvalues --- 0.01820 0.01909 0.01921 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02162 0.02169 0.02178 Eigenvalues --- 0.02184 0.02197 0.02204 0.02222 0.02235 Eigenvalues --- 0.02245 0.02256 0.02269 0.02280 0.02443 Eigenvalues --- 0.02479 0.02512 0.02779 0.03406 0.04056 Eigenvalues --- 0.04903 0.05123 0.05412 0.05625 0.05664 Eigenvalues --- 0.05683 0.05959 0.06247 0.06697 0.06960 Eigenvalues --- 0.07831 0.08511 0.08775 0.09214 0.12342 Eigenvalues --- 0.13780 0.14765 0.15500 0.15969 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16009 0.16028 Eigenvalues --- 0.16051 0.16113 0.16204 0.16348 0.17230 Eigenvalues --- 0.17768 0.20373 0.20886 0.21671 0.21989 Eigenvalues --- 0.22465 0.22781 0.23096 0.23909 0.24210 Eigenvalues --- 0.24426 0.24817 0.24975 0.25007 0.25252 Eigenvalues --- 0.25416 0.25843 0.26133 0.26448 0.27432 Eigenvalues --- 0.28086 0.28711 0.30932 0.32042 0.32318 Eigenvalues --- 0.33051 0.33742 0.34250 0.34442 0.34453 Eigenvalues --- 0.34576 0.34668 0.34921 0.35203 0.35340 Eigenvalues --- 0.35366 0.35397 0.35464 0.35535 0.35557 Eigenvalues --- 0.35708 0.35914 0.35978 0.36222 0.36363 Eigenvalues --- 0.37489 0.41120 0.41909 0.42168 0.42353 Eigenvalues --- 0.43421 0.44605 0.45046 0.45551 0.45959 Eigenvalues --- 0.46565 0.46599 0.47138 0.47453 0.47831 Eigenvalues --- 0.48770 0.49333 0.49677 0.49840 0.52582 Eigenvalues --- 0.53218 0.53820 0.55168 0.56562 0.61357 Eigenvalues --- 0.63300 0.66819 1.26446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.23863289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53325511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 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D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12115 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.324430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633132 2.627140 2 9 0 -3.562611 -1.017864 1.751512 3 9 0 -6.953661 -0.906179 -1.480680 4 8 0 -0.769906 0.275536 -1.203642 5 7 0 -2.138730 1.986181 0.763972 6 7 0 1.556311 -1.068449 0.257638 7 7 0 -1.855240 2.696677 -0.349393 8 7 0 -3.726363 3.486137 0.631506 9 7 0 8.613559 0.928139 -1.745814 10 6 0 -1.497812 -0.216172 -0.101795 11 6 0 -0.873096 -1.582570 0.305075 12 6 0 -1.381763 0.793729 1.068027 13 6 0 -2.971744 -0.418647 -0.466321 14 6 0 -0.802285 -2.536262 -0.888857 15 6 0 0.489295 -1.406009 0.914285 16 6 0 -3.934332 -0.803297 0.467799 17 6 0 -3.417795 -0.208315 -1.772190 18 6 0 2.655887 -0.964243 1.077974 19 6 0 -5.274497 -0.973784 0.158932 20 6 0 -4.752364 -0.368225 -2.134171 21 6 0 -3.260856 2.458889 1.325277 22 6 0 2.411824 -1.233739 2.402343 23 6 0 -5.660377 -0.748566 -1.155931 24 6 0 3.943017 -0.572128 0.491628 25 6 0 -2.836126 3.584624 -0.383404 26 6 0 5.139558 -0.645191 1.221743 27 6 0 3.982831 -0.109079 -0.832810 28 6 0 6.342452 -0.258879 0.652486 29 6 0 5.180344 0.278393 -1.413910 30 6 0 6.367805 0.206456 -0.671240 31 6 0 7.605524 0.604034 -1.263500 32 1 0 -1.531109 -2.008901 1.069157 33 1 0 -0.331242 1.063728 1.198424 34 1 0 -1.765281 0.383524 2.000828 35 1 0 -0.133756 -2.135267 -1.652100 36 1 0 -1.794015 -2.674831 -1.327426 37 1 0 -0.424523 -3.511304 -0.570376 38 1 0 -0.985359 1.225203 -1.278117 39 1 0 -2.686371 0.082932 -2.517845 40 1 0 -5.988725 -1.269202 0.918768 41 1 0 -5.088830 -0.202996 -3.151943 42 1 0 -3.686935 2.036020 2.223998 43 1 0 3.095117 -1.209385 3.239906 44 1 0 -2.900633 4.328049 -1.165825 45 1 0 5.137225 -1.017790 2.241061 46 1 0 3.057350 -0.055667 -1.396054 47 1 0 7.264114 -0.319731 1.222186 48 1 0 5.203973 0.638370 -2.437540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770987 4.686018 0.000000 4 O 4.545753 4.266735 6.301748 0.000000 5 N 4.998361 3.467991 6.048783 2.944740 0.000000 6 N 2.562173 5.332690 8.687215 3.058254 4.820837 7 N 5.869892 4.596383 6.344626 2.787403 1.350834 8 N 7.094549 4.644056 5.845445 4.734593 2.188148 9 N 9.345253 12.817072 15.677161 9.421744 11.091898 10 C 3.815820 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105570 6.373359 2.395712 3.814237 12 C 3.593764 2.916354 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952731 4.110533 6.391155 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983085 4.293725 16 C 5.234937 1.353564 3.594927 3.737805 3.330630 17 C 6.233202 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255097 9.944521 4.298707 5.638436 19 C 6.554622 2.338549 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557800 21 C 5.883948 3.515757 5.730086 4.167409 1.340777 22 C 1.712540 6.013656 10.143840 5.040283 5.810309 23 C 7.505851 3.595327 1.342717 4.996776 4.854572 24 C 3.975752 7.623677 11.078772 5.079775 6.603542 25 C 7.016628 5.125285 6.190753 3.986492 2.087547 26 C 4.702805 8.726241 12.394239 6.453836 7.752881 27 C 4.966826 8.027347 10.984624 4.782672 6.664333 28 C 6.077176 9.994708 13.481692 7.369969 8.774006 29 C 6.285538 9.388261 12.191873 5.953965 7.824868 30 C 6.759530 10.294748 13.392334 7.157872 8.808427 31 C 8.184085 11.681100 14.638914 8.382083 10.048456 32 H 2.797448 2.361094 6.092761 3.311147 4.052533 33 H 3.241746 3.883385 7.410437 2.565852 2.075255 34 H 3.293183 2.292694 6.379932 3.357240 2.058589 35 H 4.400678 4.958852 6.931894 2.533332 5.181087 36 H 4.822413 3.918333 5.456516 3.125505 5.120333 37 H 3.893441 4.632063 7.088369 3.854928 5.911120 38 H 5.145240 4.566424 6.340698 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331751 3.833091 40 H 6.972797 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369356 42 H 5.780657 3.092718 5.749146 4.832916 2.128638 43 H 2.449418 6.824759 11.106476 6.073591 6.613248 44 H 7.958349 6.125999 6.627467 4.578679 3.128731 45 H 4.435367 8.713598 12.651219 6.959372 8.009067 46 H 4.893287 7.393029 10.047431 3.846375 5.986159 47 H 6.780830 10.862115 14.484286 8.413350 9.692300 48 H 7.109434 9.856179 12.292652 6.110760 8.122904 6 7 8 9 10 6 N 0.000000 7 N 5.116966 0.000000 8 N 6.985032 2.255330 0.000000 9 N 7.602956 10.708570 12.824535 0.000000 10 C 3.191118 2.945123 4.383065 10.307865 0.000000 11 C 2.483664 4.439019 5.825760 10.025290 1.556553 12 C 3.571655 2.419601 3.596771 10.384712 1.549791 13 C 4.631376 3.311419 4.125774 11.733294 1.531780 14 C 3.005312 5.365015 6.865204 10.069487 2.546771 15 C 1.297557 4.891397 6.464119 8.861605 2.529175 16 C 5.501057 4.152138 4.297592 12.858753 2.570172 17 C 5.440750 3.592340 4.418365 12.084937 2.544919 18 C 1.375819 5.982472 7.793480 6.859209 4.382315 19 C 6.832177 5.042023 4.744569 14.146500 3.860738 20 C 6.783100 4.579561 4.853633 13.434258 3.840023 21 C 6.065234 2.199277 1.324105 12.360280 3.507251 22 C 2.314948 6.420908 7.942949 7.768040 4.753042 23 C 7.360780 5.196083 4.986788 14.384177 4.326846 24 C 2.448970 6.709112 8.678046 5.391744 5.484659 25 C 6.430826 1.323535 1.353612 11.832513 4.039361 26 C 3.734744 7.909725 9.799021 4.832230 6.781630 27 C 2.827980 6.495308 8.631424 4.832498 5.530217 28 C 4.870160 8.771614 10.742748 3.509812 7.876580 29 C 4.212087 7.515366 9.685184 3.509885 6.823783 30 C 5.063464 8.597863 10.693254 2.592093 7.897519 31 C 6.457867 9.732461 11.845220 1.163531 9.213741 32 H 3.327938 4.925424 5.933475 10.929984 2.141521 33 H 2.999019 2.717504 4.209075 9.417876 2.165549 34 H 4.022425 3.298834 3.917537 11.047816 2.202771 35 H 2.764331 5.292280 7.051373 9.268698 2.819046 36 H 4.039502 5.460164 6.747511 11.021526 2.763134 37 H 3.252207 6.374544 7.830125 10.137911 3.497058 38 H 3.752262 1.945367 4.033805 9.614896 1.929741 39 H 5.198974 3.496373 4.752031 11.357765 2.709138 40 H 7.576606 5.867038 5.273903 15.005166 4.724270 41 H 7.518786 5.168994 5.457152 13.820714 4.711580 42 H 6.402806 3.227060 2.154165 12.972623 3.908189 43 H 3.358825 7.255785 8.682411 7.738192 5.766146 44 H 7.142324 2.102566 2.149661 12.019668 4.873398 45 H 4.093834 8.330803 10.071704 5.636197 7.082039 46 H 2.452252 5.727515 7.916700 5.653465 4.738182 47 H 5.836947 9.732995 11.645777 3.491018 8.861998 48 H 4.845891 7.643917 9.863049 3.491092 7.148418 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827976 4.486768 17 C 3.560773 3.635430 1.395885 3.611164 4.890498 18 C 3.665163 4.403769 5.861122 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851791 5.829123 20 C 4.740599 4.792197 2.440261 4.674860 6.151834 21 C 4.803707 2.523871 3.402002 5.991535 5.400925 22 C 3.912917 4.503591 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183459 6.522001 24 C 4.924504 5.527304 6.982489 5.318031 3.578015 25 C 5.570223 3.465677 4.006425 6.469717 6.135866 26 C 6.153940 6.679952 8.288191 6.583030 4.722110 27 C 5.200575 5.762561 6.971102 5.365789 4.115721 28 C 7.344180 7.806674 9.382511 7.655683 5.970251 29 C 6.562182 7.034688 8.236524 6.632482 5.501240 30 C 7.522264 7.964028 9.362688 7.679847 6.298477 31 C 8.895430 9.286729 10.656452 8.982932 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745377 1.088794 2.861093 4.219336 3.076706 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418201 2.703143 3.785982 3.728875 39 H 3.745763 3.881457 2.131143 3.614355 4.907272 40 H 5.161829 5.049957 3.426965 5.636676 6.479466 41 H 5.623755 5.704731 3.426533 5.379606 7.006920 42 H 4.969320 2.862406 3.711428 6.238336 5.568106 43 H 4.949668 5.363952 7.153194 5.830697 3.498211 44 H 6.419492 4.448424 4.798488 7.183213 6.978388 45 H 6.339635 6.866936 8.569963 6.883307 4.849154 46 H 4.546832 5.147708 6.111148 4.615992 3.708907 47 H 8.285532 8.718644 10.374663 8.627648 6.868258 48 H 7.027466 7.462242 8.476163 6.967916 6.135341 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620363 6.751628 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090588 6.840090 4.147089 4.710090 22 C 6.648417 7.243113 1.373371 8.011242 8.523771 23 C 2.370385 2.387639 8.613774 1.388701 1.387840 24 C 7.880777 7.709655 1.467740 9.232257 9.085486 25 C 4.602657 4.080864 7.279425 5.197967 4.728865 26 C 9.106532 9.076497 2.508204 10.473303 10.449354 27 C 8.053260 7.460666 2.478544 9.350368 8.835402 28 C 10.292852 10.057039 3.777478 11.649385 11.439945 29 C 9.369536 8.619353 3.758526 10.646383 9.979759 30 C 10.413983 9.856068 4.267156 11.731382 11.230698 31 C 11.753564 11.064910 5.695692 13.054032 12.426615 32 H 2.755103 3.856805 4.315359 3.989101 4.830073 33 H 4.123331 4.468719 3.612494 5.446813 5.718653 34 H 2.909211 4.161339 4.713264 4.189208 5.156162 35 H 4.551098 3.809524 4.075133 5.572799 4.968538 36 H 3.362504 2.986332 5.339821 4.149286 3.837069 37 H 4.553007 4.616684 4.323599 5.522060 5.572666 38 H 3.982396 2.866326 4.858344 5.029647 4.178776 39 H 3.355127 1.084346 6.524279 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404479 1.084606 42 H 3.347710 4.591187 7.109594 3.980423 5.090105 43 H 7.567208 8.278965 2.219677 8.921790 9.548362 44 H 5.483427 4.605837 7.994868 5.958157 5.140194 45 H 9.245735 9.484186 2.740926 10.617963 10.833677 46 H 7.274374 6.487856 2.665989 8.525291 7.850741 47 H 11.234239 11.094227 4.655314 12.600597 12.476507 48 H 9.696805 8.688754 4.628169 10.915083 10.011689 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711886 8.834996 0.000000 24 C 7.859887 2.536359 9.745294 0.000000 25 C 2.089800 7.649706 5.229697 8.000066 0.000000 26 C 8.956171 3.029973 11.059052 1.403609 9.169481 27 C 7.982656 3.768175 9.669789 1.403615 7.768113 28 C 10.003121 4.411597 12.148172 2.425137 10.004593 29 C 9.138466 4.951266 10.892311 2.425992 8.732520 30 C 10.088143 5.212567 12.075767 2.799652 9.808527 31 C 11.323448 6.617427 13.335113 4.228213 10.894336 32 H 4.797788 4.233791 4.856986 5.688929 5.924569 33 H 3.247338 3.775207 6.101400 4.630861 3.889928 34 H 2.645799 4.497217 5.139897 5.981272 4.132592 35 H 6.304744 4.871473 5.719498 4.864057 6.452096 36 H 5.961840 5.803190 4.323038 6.375253 6.415446 37 H 6.876154 4.697790 5.948930 5.370476 7.496865 38 H 3.671175 5.579699 5.076070 5.536360 3.129332 39 H 4.554644 7.206488 3.375042 7.309912 4.103670 40 H 4.637369 8.530621 2.164082 9.965334 5.932467 41 H 5.520201 9.390013 2.146713 9.746083 5.204378 42 H 1.080769 6.922282 4.803365 8.247406 3.149698 43 H 7.584222 1.081200 9.807875 2.945855 8.443373 44 H 3.135141 8.478651 5.778262 8.578720 1.081214 45 H 9.135301 2.738695 11.322555 2.164547 9.573106 46 H 7.324504 4.028942 8.748516 2.148134 7.000731 47 H 10.886062 5.076701 13.148453 3.409854 10.946998 48 H 9.440678 5.892822 11.027249 3.411061 8.805855 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810344 6.134356 8.076456 7.512718 8.386276 33 H 5.731544 4.910459 6.825359 6.149684 7.007694 34 H 7.024388 6.427515 8.244152 7.740361 8.562615 35 H 6.187661 4.660790 7.125533 5.841417 6.979688 36 H 7.661080 6.340321 8.715444 7.574345 8.680305 37 H 6.510399 5.573937 7.606945 6.818203 7.743877 38 H 6.874757 5.163479 7.721822 6.239454 7.448165 39 H 8.704014 6.881458 9.575358 7.946199 9.241391 40 H 11.149883 10.190478 12.375362 11.514537 12.545498 41 H 11.133041 9.363879 12.047863 10.426334 11.729280 42 H 9.279029 8.530582 10.407920 9.744345 10.622029 43 H 2.927633 4.311116 4.259506 5.312218 5.292651 44 H 9.750809 8.196407 10.477633 9.042315 10.155594 45 H 1.085285 3.406914 2.133563 3.878243 3.390370 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149340 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322538 3.301127 0.000000 34 H 9.925545 2.578090 1.778482 0.000000 35 H 8.218956 3.061666 4.289296 4.727586 0.000000 36 H 9.955218 2.501238 4.743042 4.520137 1.775669 37 H 9.049756 2.483912 4.905943 4.855761 1.774303 38 H 8.613323 4.033232 2.566553 3.473928 3.486811 39 H 10.381138 4.310101 4.507687 4.621381 3.490811 40 H 13.895140 4.521075 6.126002 4.662601 6.452914 41 H 12.859399 5.808301 6.570002 6.159630 5.525935 42 H 11.905161 4.726799 3.641130 2.544268 6.711844 43 H 6.626683 5.172363 4.590711 5.262712 5.934189 44 H 11.147070 6.857673 4.779878 5.184206 7.047448 45 H 4.583096 6.842684 5.943394 7.047409 6.647458 46 H 4.597680 5.562943 4.412132 5.915189 3.817519 47 H 2.673675 8.957268 7.720359 9.090149 8.141632 48 H 2.673386 8.041535 6.636246 8.266472 6.066410 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133473 4.671951 2.394817 0.000000 40 H 4.961530 6.181013 6.006832 4.954202 0.000000 41 H 4.504957 6.274165 4.731750 2.501129 4.303173 42 H 6.195795 7.016029 4.496748 5.225012 4.233953 43 H 6.849209 5.674940 6.556678 8.261197 9.375898 44 H 7.091618 8.242642 3.648087 4.460368 6.723917 45 H 7.970067 6.712289 7.409566 9.223200 11.207071 46 H 5.513662 4.974596 4.242409 5.853884 9.416079 47 H 9.700346 8.515548 8.757405 10.637768 13.290271 48 H 7.821860 7.237822 6.324276 7.910278 11.839769 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432907 7.586893 0.000000 44 H 5.409551 4.166842 9.274840 0.000000 45 H 11.589675 9.337657 2.281360 10.236798 0.000000 46 H 8.334573 7.935068 4.777511 7.400510 4.298856 47 H 13.105032 11.246273 4.716271 11.429197 2.459482 48 H 10.351815 10.135660 6.332050 8.995312 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1939635322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1397038471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001187 -0.000001760 -0.000001357 2 9 0.000000803 -0.000001206 0.000001003 3 9 -0.000000664 0.000000882 0.000002678 4 8 -0.000000481 0.000000718 0.000000656 5 7 0.000000364 -0.000000618 0.000002410 6 7 0.000000006 -0.000000175 -0.000001280 7 7 -0.000000065 0.000000150 0.000002625 8 7 0.000000360 -0.000000603 0.000004082 9 7 -0.000000875 0.000001203 -0.000003366 10 6 -0.000000076 0.000000007 0.000000548 11 6 0.000000117 -0.000000154 -0.000000640 12 6 0.000000566 -0.000000704 0.000001206 13 6 -0.000000290 0.000000264 0.000001051 14 6 -0.000000384 0.000000513 -0.000001303 15 6 0.000000619 -0.000000584 -0.000001193 16 6 0.000000256 -0.000000357 0.000001309 17 6 -0.000000756 0.000001103 0.000001563 18 6 0.000000354 -0.000000742 -0.000001980 19 6 0.000000223 -0.000000185 0.000001997 20 6 -0.000000933 0.000001356 0.000001978 21 6 0.000000532 -0.000000780 0.000003063 22 6 0.000001186 -0.000001568 -0.000001835 23 6 -0.000000623 0.000000694 0.000002074 24 6 0.000000287 -0.000000301 -0.000002137 25 6 -0.000000421 0.000000325 0.000003798 26 6 0.000000733 -0.000000721 -0.000002749 27 6 -0.000000331 0.000000628 -0.000002152 28 6 0.000000285 -0.000000368 -0.000003104 29 6 -0.000000588 0.000000917 -0.000002118 30 6 -0.000000327 0.000000514 -0.000002875 31 6 -0.000000635 0.000000854 -0.000003049 32 1 0.000000570 -0.000000735 -0.000000586 33 1 0.000000544 -0.000000799 0.000000892 34 1 0.000000924 -0.000001335 0.000001068 35 1 -0.000000736 0.000001066 -0.000001301 36 1 -0.000000552 0.000000843 -0.000000865 37 1 -0.000000230 0.000000377 -0.000002077 38 1 -0.000000637 0.000000829 0.000001260 39 1 -0.000001174 0.000001608 0.000001352 40 1 0.000000418 -0.000000687 0.000001988 41 1 -0.000001483 0.000002005 0.000002238 42 1 0.000001058 -0.000001468 0.000003039 43 1 0.000001558 -0.000002110 -0.000002154 44 1 -0.000000556 0.000000709 0.000004210 45 1 0.000001064 -0.000001398 -0.000003010 46 1 -0.000000627 0.000000905 -0.000001416 47 1 0.000000572 -0.000000727 -0.000003544 48 1 -0.000001147 0.000001617 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004210 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000049 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 18 19 104 DE= 4.09D-12 DEPred=-1.32D-11 R=-3.09D-01 Trust test=-3.09D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00132 0.00226 0.00353 0.00369 0.00644 Eigenvalues --- 0.00689 0.01005 0.01240 0.01485 0.01550 Eigenvalues --- 0.01820 0.01913 0.01923 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02203 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02269 0.02287 0.02439 Eigenvalues --- 0.02479 0.02512 0.02781 0.03396 0.04053 Eigenvalues --- 0.04905 0.05140 0.05445 0.05630 0.05665 Eigenvalues --- 0.05682 0.05958 0.06247 0.06704 0.06941 Eigenvalues --- 0.07827 0.08540 0.08779 0.09222 0.12429 Eigenvalues --- 0.14074 0.14878 0.15544 0.15974 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16012 0.16027 Eigenvalues --- 0.16060 0.16113 0.16222 0.16347 0.17220 Eigenvalues --- 0.17793 0.20373 0.20982 0.21667 0.22005 Eigenvalues --- 0.22518 0.22792 0.23156 0.23960 0.24233 Eigenvalues --- 0.24445 0.24821 0.24981 0.25007 0.25249 Eigenvalues --- 0.25424 0.25871 0.26168 0.26527 0.27467 Eigenvalues --- 0.28076 0.28704 0.30968 0.32113 0.32488 Eigenvalues --- 0.33039 0.33703 0.34208 0.34453 0.34461 Eigenvalues --- 0.34570 0.34701 0.34918 0.35246 0.35341 Eigenvalues --- 0.35380 0.35411 0.35471 0.35547 0.35564 Eigenvalues --- 0.35722 0.35927 0.35989 0.36222 0.36360 Eigenvalues --- 0.37439 0.41254 0.41864 0.42140 0.42353 Eigenvalues --- 0.43425 0.44657 0.45050 0.45724 0.46139 Eigenvalues --- 0.46590 0.46759 0.47402 0.47515 0.47833 Eigenvalues --- 0.49092 0.49400 0.49751 0.49886 0.52567 Eigenvalues --- 0.53357 0.53898 0.55437 0.56671 0.61263 Eigenvalues --- 0.63319 0.66889 1.26550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.09452155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39655 0.60345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 0.00000 -0.00000 2.65020 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 -0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 -0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 0.00000 1.90960 A14 1.91539 0.00000 -0.00000 0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 0.00000 -0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 -0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 -0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 -0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 -0.00000 -0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 -0.00000 0.00000 -0.00000 2.00213 A46 2.07477 0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 0.00000 1.92152 A58 2.10888 0.00000 -0.00000 -0.00000 -0.00000 2.10888 A59 2.25272 0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 -0.00000 0.00000 -0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 0.00000 2.08284 A65 2.07581 -0.00000 -0.00000 0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A71 2.07534 0.00000 -0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 0.00000 2.10858 A73 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3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 -0.00000 -0.00000 0.02247 D103 0.00785 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12115 -0.00000 -0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D106 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00618 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.005960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633130 2.627138 2 9 0 -3.562613 -1.017874 1.751507 3 9 0 -6.953659 -0.906177 -1.480690 4 8 0 -0.769905 0.275546 -1.203636 5 7 0 -2.138737 1.986180 0.763984 6 7 0 1.556312 -1.068447 0.257637 7 7 0 -1.855248 2.696680 -0.349379 8 7 0 -3.726372 3.486133 0.631525 9 7 0 8.613564 0.928120 -1.745823 10 6 0 -1.497813 -0.216168 -0.101793 11 6 0 -0.873095 -1.582567 0.305072 12 6 0 -1.381768 0.793728 1.068034 13 6 0 -2.971744 -0.418644 -0.466322 14 6 0 -0.802282 -2.536254 -0.888865 15 6 0 0.489296 -1.406007 0.914282 16 6 0 -3.934333 -0.803301 0.467794 17 6 0 -3.417793 -0.208306 -1.772191 18 6 0 2.655888 -0.964241 1.077973 19 6 0 -5.274496 -0.973788 0.158924 20 6 0 -4.752361 -0.368216 -2.134175 21 6 0 -3.260863 2.458883 1.325291 22 6 0 2.411824 -1.233736 2.402342 23 6 0 -5.660375 -0.748564 -1.155939 24 6 0 3.943019 -0.572128 0.491626 25 6 0 -2.836136 3.584626 -0.383386 26 6 0 5.139555 -0.645154 1.221754 27 6 0 3.982839 -0.109119 -0.832826 28 6 0 6.342449 -0.258847 0.652495 29 6 0 5.180353 0.278347 -1.413927 30 6 0 6.367808 0.206447 -0.671246 31 6 0 7.605528 0.604019 -1.263507 32 1 0 -1.531107 -2.008902 1.069151 33 1 0 -0.331247 1.063728 1.198434 34 1 0 -1.765286 0.383517 2.000832 35 1 0 -0.133753 -2.135255 -1.652106 36 1 0 -1.794011 -2.674822 -1.327435 37 1 0 -0.424518 -3.511297 -0.570388 38 1 0 -0.985362 1.225212 -1.278108 39 1 0 -2.686368 0.082946 -2.517843 40 1 0 -5.988726 -1.269212 0.918757 41 1 0 -5.088826 -0.202983 -3.151947 42 1 0 -3.686940 2.036010 2.224012 43 1 0 3.095117 -1.209385 3.239905 44 1 0 -2.900645 4.328054 -1.165803 45 1 0 5.137217 -1.017719 2.241085 46 1 0 3.057362 -0.055735 -1.396079 47 1 0 7.264107 -0.319671 1.222205 48 1 0 5.203987 0.638293 -2.437568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545749 4.266735 6.301749 0.000000 5 N 4.998356 3.467991 6.048782 2.944741 0.000000 6 N 2.562173 5.332692 8.687216 3.058255 4.820842 7 N 5.869888 4.596382 6.344622 2.787403 1.350834 8 N 7.094545 4.644056 5.845444 4.734595 2.188148 9 N 9.345254 12.817078 15.677160 9.421746 11.091915 10 C 3.815818 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593759 2.916354 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952733 4.110532 6.391154 2.829549 4.997042 15 C 1.749197 4.155666 7.834749 2.983083 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255101 9.944522 4.298706 5.638439 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883943 3.515758 5.730088 4.167410 1.340777 22 C 1.712540 6.013658 10.143841 5.040279 5.810309 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623681 11.078773 5.079775 6.603550 25 C 7.016624 5.125284 6.190749 3.986494 2.087547 26 C 4.702805 8.726241 12.394239 6.453830 7.752871 27 C 4.966827 8.027357 10.984626 4.782682 6.664366 28 C 6.077176 9.994709 13.481691 7.369965 8.774001 29 C 6.285540 9.388271 12.191874 5.953974 7.824901 30 C 6.759531 10.294754 13.392334 7.157874 8.808442 31 C 8.184086 11.681106 14.638913 8.382086 10.048472 32 H 2.797449 2.361094 6.092763 3.311147 4.052533 33 H 3.241740 3.883386 7.410437 2.565852 2.075255 34 H 3.293180 2.292694 6.379931 3.357240 2.058589 35 H 4.400680 4.958851 6.931892 2.533332 5.181088 36 H 4.822414 3.918330 5.456515 3.125507 5.120333 37 H 3.893445 4.632061 7.088369 3.854928 5.911120 38 H 5.145237 4.566424 6.340696 0.976644 2.465661 39 H 6.426917 4.495215 4.501535 2.331751 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369355 42 H 5.780652 3.092722 5.749150 4.832918 2.128638 43 H 2.449417 6.824762 11.106477 6.073588 6.613248 44 H 7.958344 6.125998 6.627462 4.578680 3.128731 45 H 4.435367 8.713594 12.651218 6.959362 8.009041 46 H 4.893289 7.393043 10.047435 3.846395 5.986212 47 H 6.780830 10.862113 14.484284 8.413342 9.692284 48 H 7.109436 9.856192 12.292654 6.110774 8.122951 6 7 8 9 10 6 N 0.000000 7 N 5.116971 0.000000 8 N 6.985038 2.255330 0.000000 9 N 7.602955 10.708589 12.824556 0.000000 10 C 3.191120 2.945122 4.383066 10.307869 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571660 2.419601 3.596771 10.384725 1.549791 13 C 4.631377 3.311417 4.125775 11.733296 1.531780 14 C 3.005310 5.365015 6.865205 10.069479 2.546771 15 C 1.297557 4.891398 6.464120 8.861604 2.529175 16 C 5.501059 4.152136 4.297593 12.858757 2.570172 17 C 5.440750 3.592337 4.418366 12.084937 2.544919 18 C 1.375819 5.982476 7.793484 6.859209 4.382316 19 C 6.832178 5.042020 4.744569 14.146502 3.860738 20 C 6.783100 4.579557 4.853633 13.434256 3.840023 21 C 6.065239 2.199277 1.324105 12.360299 3.507252 22 C 2.314948 6.420907 7.942948 7.768041 4.753041 23 C 7.360781 5.196079 4.986788 14.384177 4.326846 24 C 2.448970 6.709121 8.678054 5.391744 5.484661 25 C 6.430832 1.323535 1.353612 11.832535 4.039361 26 C 3.734746 7.909715 9.799009 4.832230 6.781626 27 C 2.827977 6.495344 8.631460 4.832498 5.530227 28 C 4.870161 8.771610 10.742741 3.509812 7.876578 29 C 4.212085 7.515403 9.685222 3.509885 6.823793 30 C 5.063464 8.597879 10.693271 2.592093 7.897523 31 C 6.457866 9.732479 11.845240 1.163531 9.213746 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999025 2.717506 4.209075 9.417891 2.165549 34 H 4.022431 3.298834 3.917536 11.047830 2.202771 35 H 2.764329 5.292281 7.051375 9.268689 2.819046 36 H 4.039500 5.460163 6.747512 11.021518 2.763134 37 H 3.252203 6.374544 7.830125 10.137899 3.497058 38 H 3.752265 1.945368 4.033807 9.614905 1.929741 39 H 5.198974 3.496370 4.752032 11.357764 2.709138 40 H 7.576608 5.867035 5.273903 15.005170 4.724270 41 H 7.518786 5.168990 5.457153 13.820711 4.711580 42 H 6.402811 3.227060 2.154165 12.972641 3.908191 43 H 3.358825 7.255785 8.682410 7.738195 5.766145 44 H 7.142330 2.102566 2.149661 12.019691 4.873398 45 H 4.093839 8.330776 10.071672 5.636197 7.082032 46 H 2.452246 5.727575 7.916759 5.653465 4.738200 47 H 5.836949 9.732979 11.645758 3.491018 8.861993 48 H 4.845887 7.643971 9.863106 3.491092 7.148431 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560773 3.635430 1.395885 3.611164 4.890498 18 C 3.665163 4.403773 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851790 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400926 22 C 3.912917 4.503591 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183458 6.522001 24 C 4.924504 5.527311 6.982490 5.318028 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153942 6.679945 8.288189 6.583038 4.722112 27 C 5.200572 5.762587 6.971109 5.365772 4.115720 28 C 7.344182 7.806671 9.382509 7.655688 5.970252 29 C 6.562179 7.034713 8.236531 6.632465 5.501239 30 C 7.522263 7.964039 9.362690 7.679841 6.298477 31 C 8.895428 9.286741 10.656455 8.982925 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088793 2.861093 4.219336 3.076708 35 H 2.163939 4.187558 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745763 3.881457 2.131143 3.614355 4.907271 40 H 5.161830 5.049957 3.426965 5.636674 6.479468 41 H 5.623755 5.704731 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238338 5.568108 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339640 6.866917 8.569958 6.883326 4.849158 46 H 4.546825 5.147749 6.111160 4.615961 3.708904 47 H 8.285535 8.718633 10.374659 8.627658 6.868260 48 H 7.027462 7.462277 8.476173 6.967891 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090590 6.840094 4.147091 4.710092 22 C 6.648418 7.243112 1.373371 8.011244 8.523771 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880779 7.709655 1.467740 9.232259 9.085485 25 C 4.602656 4.080862 7.279429 5.197964 4.728862 26 C 9.106531 9.076494 2.508204 10.473303 10.449352 27 C 8.053267 7.460670 2.478545 9.350373 8.835404 28 C 10.292851 10.057036 3.777478 11.649385 11.439943 29 C 9.369543 8.619356 3.758526 10.646388 9.979760 30 C 10.413986 9.856068 4.267156 11.731385 11.230697 31 C 11.753567 11.064910 5.695692 13.054035 12.426614 32 H 2.755104 3.856807 4.315359 3.989103 4.830075 33 H 4.123331 4.468719 3.612498 5.446813 5.718653 34 H 2.909211 4.161339 4.713269 4.189208 5.156162 35 H 4.551097 3.809523 4.075132 5.572798 4.968536 36 H 3.362501 2.986332 5.339820 4.149284 3.837069 37 H 4.553006 4.616684 4.323597 5.522059 5.572666 38 H 3.982395 2.866324 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347714 4.591191 7.109598 3.980428 5.090109 43 H 7.567210 8.278965 2.219677 8.921792 9.548361 44 H 5.483425 4.605834 7.994872 5.958154 5.140189 45 H 9.245731 9.484183 2.740927 10.617961 10.833674 46 H 7.274385 6.487863 2.665989 8.525299 7.850746 47 H 11.234237 11.094223 4.655314 12.600595 12.476503 48 H 9.696814 8.688760 4.628169 10.915090 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711887 8.834996 0.000000 24 C 7.859895 2.536360 9.745295 0.000000 25 C 2.089800 7.649705 5.229694 8.000075 0.000000 26 C 8.956159 3.029972 11.059051 1.403609 9.169469 27 C 7.982689 3.768178 9.669792 1.403615 7.768152 28 C 10.003115 4.411597 12.148170 2.425137 10.004587 29 C 9.138500 4.951269 10.892314 2.425992 8.732560 30 C 10.088158 5.212569 12.075768 2.799652 9.808545 31 C 11.323465 6.617428 13.335113 4.228213 10.894356 32 H 4.797788 4.233791 4.856988 5.688929 5.924569 33 H 3.247337 3.775206 6.101400 4.630870 3.889929 34 H 2.645799 4.497218 5.139896 5.981280 4.132591 35 H 6.304745 4.871473 5.719497 4.864054 6.452097 36 H 5.961841 5.803190 4.323037 6.375251 6.415446 37 H 6.876155 4.697791 5.948929 5.370472 7.496865 38 H 3.671177 5.579697 5.076068 5.536364 3.129333 39 H 4.554646 7.206486 3.375042 7.309911 4.103669 40 H 4.637370 8.530623 2.164082 9.965336 5.932465 41 H 5.520203 9.390013 2.146713 9.746082 5.204375 42 H 1.080769 6.922281 4.803370 8.247413 3.149698 43 H 7.584222 1.081200 9.807876 2.945857 8.443372 44 H 3.135141 8.478650 5.778258 8.578729 1.081214 45 H 9.135272 2.738691 11.322553 2.164547 9.573076 46 H 7.324557 4.028946 8.748521 2.148134 7.000793 47 H 10.886045 5.076700 13.148450 3.409854 10.946979 48 H 9.440728 5.892826 11.027253 3.411061 8.805915 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076458 7.512715 8.386275 33 H 5.731535 4.910492 6.825355 6.149715 7.007708 34 H 7.024383 6.427539 8.244150 7.740384 8.562627 35 H 6.187669 4.660770 7.125538 5.841398 6.979681 36 H 7.661087 6.340305 8.715449 7.574329 8.680299 37 H 6.510411 5.573911 7.606952 6.818178 7.743867 38 H 6.874750 5.163501 7.721818 6.239475 7.448172 39 H 8.704010 6.881461 9.575354 7.946201 9.241390 40 H 11.149883 10.190484 12.375363 11.514542 12.545502 41 H 11.133039 9.363879 12.047860 10.426333 11.729278 42 H 9.279018 8.530613 10.407915 9.744377 10.622042 43 H 2.927630 4.311122 4.259505 5.312223 5.292654 44 H 9.750797 8.196447 10.477627 9.042357 10.155612 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322553 3.301126 0.000000 34 H 9.925558 2.578089 1.778482 0.000000 35 H 8.218948 3.061666 4.289298 4.727586 0.000000 36 H 9.955211 2.501238 4.743043 4.520136 1.775669 37 H 9.049745 2.483911 4.905944 4.855760 1.774303 38 H 8.613332 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310102 4.507687 4.621381 3.490811 40 H 13.895144 4.521076 6.126002 4.662601 6.452912 41 H 12.859397 5.808302 6.570002 6.159630 5.525934 42 H 11.905177 4.726800 3.641129 2.544267 6.711846 43 H 6.626686 5.172363 4.590710 5.262713 5.934190 44 H 11.147092 6.857672 4.779879 5.184206 7.047449 45 H 4.583095 6.842690 5.943369 7.047392 6.647476 46 H 4.597680 5.562937 4.412184 5.915225 3.817482 47 H 2.673675 8.957271 7.720347 9.090141 8.141642 48 H 2.673386 8.041530 6.636289 8.266503 6.066382 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133474 4.671951 2.394815 0.000000 40 H 4.961527 6.181012 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731747 2.501129 4.303173 42 H 6.195797 7.016030 4.496750 5.225016 4.233958 43 H 6.849210 5.674941 6.556677 8.261195 9.375900 44 H 7.091618 8.242642 3.648088 4.460366 6.723914 45 H 7.970084 6.712317 7.409550 9.223196 11.207069 46 H 5.513634 4.974551 4.242448 5.853890 9.416088 47 H 9.700356 8.515563 8.757394 10.637763 13.290270 48 H 7.821836 7.237785 6.324307 7.910282 11.839777 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432906 7.586892 0.000000 44 H 5.409547 4.166842 9.274840 0.000000 45 H 11.589673 9.337628 2.281348 10.236767 0.000000 46 H 8.334575 7.935116 4.777518 7.400574 4.298856 47 H 13.105028 11.246256 4.716268 11.429178 2.459481 48 H 10.351815 10.135706 6.332057 8.995376 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936581421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393984741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001272 -0.000001722 -0.000001399 2 9 0.000000837 -0.000001198 0.000001018 3 9 -0.000000659 0.000000887 0.000002674 4 8 -0.000000540 0.000000778 0.000000583 5 7 0.000000393 -0.000000491 0.000002223 6 7 0.000000137 -0.000000165 -0.000001417 7 7 -0.000000238 0.000000185 0.000002724 8 7 0.000000206 -0.000000417 0.000004041 9 7 -0.000000757 0.000001236 -0.000003402 10 6 -0.000000039 0.000000057 0.000000578 11 6 0.000000170 -0.000000223 -0.000000623 12 6 0.000000490 -0.000000711 0.000001208 13 6 -0.000000193 0.000000256 0.000001142 14 6 -0.000000383 0.000000556 -0.000001256 15 6 0.000000403 -0.000000624 -0.000001110 16 6 0.000000230 -0.000000367 0.000001355 17 6 -0.000000823 0.000001113 0.000001458 18 6 0.000000576 -0.000000698 -0.000001767 19 6 0.000000078 -0.000000170 0.000001827 20 6 -0.000000988 0.000001334 0.000002006 21 6 0.000000627 -0.000000972 0.000003199 22 6 0.000001128 -0.000001567 -0.000001932 23 6 -0.000000516 0.000000685 0.000002178 24 6 0.000000227 -0.000000300 -0.000002191 25 6 -0.000000110 0.000000160 0.000003669 26 6 0.000000612 -0.000000762 -0.000002799 27 6 -0.000000336 0.000000590 -0.000001920 28 6 0.000000335 -0.000000339 -0.000003222 29 6 -0.000000544 0.000000968 -0.000002144 30 6 -0.000000221 0.000000517 -0.000002841 31 6 -0.000000854 0.000000802 -0.000002988 32 1 0.000000526 -0.000000730 -0.000000571 33 1 0.000000552 -0.000000811 0.000000878 34 1 0.000000938 -0.000001346 0.000001104 35 1 -0.000000734 0.000001070 -0.000001313 36 1 -0.000000582 0.000000837 -0.000000890 37 1 -0.000000220 0.000000355 -0.000002077 38 1 -0.000000604 0.000000805 0.000001286 39 1 -0.000001166 0.000001608 0.000001333 40 1 0.000000453 -0.000000676 0.000001987 41 1 -0.000001453 0.000001999 0.000002267 42 1 0.000001012 -0.000001513 0.000003098 43 1 0.000001521 -0.000002107 -0.000002212 44 1 -0.000000591 0.000000731 0.000004217 45 1 0.000001066 -0.000001444 -0.000003026 46 1 -0.000000651 0.000000943 -0.000001435 47 1 0.000000558 -0.000000759 -0.000003566 48 1 -0.000001148 0.000001640 -0.000001954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004217 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000026 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 18 19 105 DE= 2.23D-11 DEPred=-2.01D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00160 0.00268 0.00314 0.00370 0.00635 Eigenvalues --- 0.00693 0.01002 0.01218 0.01488 0.01550 Eigenvalues --- 0.01819 0.01908 0.01922 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02162 0.02169 0.02177 Eigenvalues --- 0.02184 0.02197 0.02203 0.02222 0.02236 Eigenvalues --- 0.02245 0.02257 0.02269 0.02281 0.02442 Eigenvalues --- 0.02482 0.02512 0.02782 0.03410 0.04053 Eigenvalues --- 0.04905 0.05134 0.05411 0.05621 0.05665 Eigenvalues --- 0.05682 0.05963 0.06245 0.06697 0.06945 Eigenvalues --- 0.07834 0.08529 0.08779 0.09217 0.12331 Eigenvalues --- 0.13831 0.14811 0.15551 0.15972 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16027 Eigenvalues --- 0.16032 0.16111 0.16206 0.16351 0.17230 Eigenvalues --- 0.17759 0.20365 0.20956 0.21685 0.22007 Eigenvalues --- 0.22481 0.22786 0.23107 0.23875 0.24231 Eigenvalues --- 0.24430 0.24801 0.24977 0.25007 0.25231 Eigenvalues --- 0.25421 0.25845 0.26133 0.26465 0.27444 Eigenvalues --- 0.28078 0.28721 0.30953 0.32069 0.32382 Eigenvalues --- 0.33100 0.33846 0.34225 0.34438 0.34453 Eigenvalues --- 0.34572 0.34631 0.34915 0.35195 0.35336 Eigenvalues --- 0.35364 0.35396 0.35462 0.35538 0.35556 Eigenvalues --- 0.35683 0.35912 0.35969 0.36285 0.36361 Eigenvalues --- 0.37159 0.40967 0.41828 0.42205 0.42358 Eigenvalues --- 0.43436 0.44569 0.45056 0.45560 0.45887 Eigenvalues --- 0.46525 0.46605 0.47107 0.47459 0.47830 Eigenvalues --- 0.48740 0.49324 0.49610 0.49766 0.52554 Eigenvalues --- 0.53240 0.53881 0.55177 0.56584 0.61437 Eigenvalues --- 0.63260 0.66778 1.26297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-7.69793564D-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= 1.59795853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -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 0.000019 0.000004 NO Predicted change in Energy=-3.955208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633130 2.627140 2 9 0 -3.562612 -1.017865 1.751511 3 9 0 -6.953660 -0.906181 -1.480684 4 8 0 -0.769905 0.275539 -1.203640 5 7 0 -2.138733 1.986182 0.763974 6 7 0 1.556311 -1.068447 0.257639 7 7 0 -1.855243 2.696678 -0.349390 8 7 0 -3.726368 3.486135 0.631509 9 7 0 8.613560 0.928132 -1.745818 10 6 0 -1.497812 -0.216170 -0.101794 11 6 0 -0.873095 -1.582568 0.305076 12 6 0 -1.381765 0.793730 1.068029 13 6 0 -2.971744 -0.418646 -0.466321 14 6 0 -0.802284 -2.536260 -0.888857 15 6 0 0.489295 -1.406007 0.914285 16 6 0 -3.934332 -0.803298 0.467798 17 6 0 -3.417793 -0.208314 -1.772191 18 6 0 2.655888 -0.964242 1.077974 19 6 0 -5.274496 -0.973785 0.158929 20 6 0 -4.752362 -0.368224 -2.134173 21 6 0 -3.260860 2.458888 1.325279 22 6 0 2.411825 -1.233737 2.402344 23 6 0 -5.660376 -0.748567 -1.155934 24 6 0 3.943018 -0.572128 0.491627 25 6 0 -2.836131 3.584624 -0.383401 26 6 0 5.139559 -0.645187 1.221744 27 6 0 3.982832 -0.109084 -0.832812 28 6 0 6.342453 -0.258877 0.652485 29 6 0 5.180346 0.278387 -1.413913 30 6 0 6.367806 0.206453 -0.671242 31 6 0 7.605525 0.604029 -1.263503 32 1 0 -1.531108 -2.008900 1.069157 33 1 0 -0.331244 1.063730 1.198427 34 1 0 -1.765283 0.383524 2.000830 35 1 0 -0.133755 -2.135264 -1.652100 36 1 0 -1.794013 -2.674828 -1.327427 37 1 0 -0.424521 -3.511301 -0.570377 38 1 0 -0.985360 1.225206 -1.278115 39 1 0 -2.686369 0.082934 -2.517844 40 1 0 -5.988726 -1.269205 0.918764 41 1 0 -5.088827 -0.202996 -3.151946 42 1 0 -3.686938 2.036018 2.224001 43 1 0 3.095118 -1.209384 3.239906 44 1 0 -2.900639 4.328049 -1.165822 45 1 0 5.137225 -1.017783 2.241063 46 1 0 3.057352 -0.055675 -1.396056 47 1 0 7.264114 -0.319727 1.222186 48 1 0 5.203975 0.638360 -2.437544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545752 4.266735 6.301749 0.000000 5 N 4.998361 3.467990 6.048782 2.944740 0.000000 6 N 2.562173 5.332691 8.687215 3.058254 4.820839 7 N 5.869892 4.596382 6.344625 2.787403 1.350834 8 N 7.094549 4.644054 5.845443 4.734593 2.188148 9 N 9.345252 12.817074 15.677160 9.421744 11.091904 10 C 3.815820 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593764 2.916353 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952731 4.110533 6.391153 2.829549 4.997042 15 C 1.749197 4.155666 7.834749 2.983084 4.293725 16 C 5.234938 1.353564 3.594927 3.737806 3.330629 17 C 6.233202 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255099 9.944521 4.298706 5.638438 19 C 6.554623 2.338549 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557800 21 C 5.883948 3.515756 5.730086 4.167409 1.340777 22 C 1.712540 6.013658 10.143841 5.040282 5.810311 23 C 7.505852 3.595327 1.342716 4.996776 4.854572 24 C 3.975752 7.623679 11.078772 5.079775 6.603546 25 C 7.016628 5.125283 6.190751 3.986493 2.087547 26 C 4.702805 8.726243 12.394239 6.453835 7.752883 27 C 4.966826 8.027350 10.984624 4.782673 6.664340 28 C 6.077176 9.994710 13.481692 7.369969 8.774009 29 C 6.285538 9.388264 12.191872 5.953966 7.824875 30 C 6.759530 10.294750 13.392333 7.157872 8.808433 31 C 8.184084 11.681102 14.638913 8.382083 10.048462 32 H 2.797448 2.361094 6.092762 3.311147 4.052533 33 H 3.241745 3.883385 7.410437 2.565851 2.075255 34 H 3.293183 2.292694 6.379932 3.357240 2.058589 35 H 4.400678 4.958852 6.931892 2.533332 5.181087 36 H 4.822413 3.918332 5.456515 3.125506 5.120333 37 H 3.893441 4.632063 7.088368 3.854928 5.911120 38 H 5.145240 4.566424 6.340697 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331751 3.833091 40 H 6.972799 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369356 42 H 5.780657 3.092718 5.749147 4.832917 2.128638 43 H 2.449418 6.824761 11.106477 6.073590 6.613250 44 H 7.958349 6.125997 6.627464 4.578679 3.128731 45 H 4.435367 8.713600 12.651219 6.959371 8.009067 46 H 4.893288 7.393031 10.047431 3.846378 5.986168 47 H 6.780830 10.862117 14.484286 8.413349 9.692302 48 H 7.109434 9.856182 12.292651 6.110762 8.122913 6 7 8 9 10 6 N 0.000000 7 N 5.116968 0.000000 8 N 6.985034 2.255330 0.000000 9 N 7.602955 10.708576 12.824543 0.000000 10 C 3.191119 2.945122 4.383065 10.307866 0.000000 11 C 2.483664 4.439019 5.825760 10.025289 1.556553 12 C 3.571657 2.419601 3.596771 10.384716 1.549791 13 C 4.631376 3.311418 4.125773 11.733294 1.531780 14 C 3.005311 5.365015 6.865204 10.069484 2.546771 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501058 4.152136 4.297591 12.858754 2.570172 17 C 5.440750 3.592339 4.418364 12.084936 2.544919 18 C 1.375819 5.982475 7.793483 6.859208 4.382316 19 C 6.832177 5.042021 4.744568 14.146500 3.860738 20 C 6.783099 4.579560 4.853632 13.434256 3.840023 21 C 6.065236 2.199277 1.324105 12.360287 3.507251 22 C 2.314948 6.420910 7.942951 7.768040 4.753043 23 C 7.360780 5.196081 4.986787 14.384176 4.326846 24 C 2.448970 6.709116 8.678050 5.391744 5.484660 25 C 6.430829 1.323535 1.353612 11.832521 4.039361 26 C 3.734744 7.909727 9.799024 4.832229 6.781630 27 C 2.827979 6.495316 8.631432 4.832498 5.530219 28 C 4.870160 8.771618 10.742752 3.509812 7.876580 29 C 4.212087 7.515375 9.685193 3.509885 6.823785 30 C 5.063464 8.597869 10.693261 2.592093 7.897521 31 C 6.457866 9.732468 11.845228 1.163531 9.213742 32 H 3.327938 4.925424 5.933474 10.929983 2.141521 33 H 2.999021 2.717505 4.209075 9.417881 2.165549 34 H 4.022427 3.298834 3.917536 11.047821 2.202771 35 H 2.764330 5.292281 7.051373 9.268694 2.819046 36 H 4.039501 5.460163 6.747510 11.021523 2.763134 37 H 3.252206 6.374544 7.830124 10.137906 3.497058 38 H 3.752263 1.945368 4.033806 9.614898 1.929741 39 H 5.198973 3.496372 4.752031 11.357763 2.709138 40 H 7.576607 5.867037 5.273901 15.005167 4.724270 41 H 7.518786 5.168993 5.457152 13.820712 4.711580 42 H 6.402808 3.227060 2.154165 12.972629 3.908189 43 H 3.358825 7.255787 8.682414 7.738192 5.766146 44 H 7.142326 2.102566 2.149661 12.019676 4.873398 45 H 4.093835 8.330803 10.071704 5.636197 7.082039 46 H 2.452252 5.727525 7.916710 5.653464 4.738185 47 H 5.836947 9.732997 11.645780 3.491017 8.861998 48 H 4.845890 7.643928 9.863060 3.491092 7.148420 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827976 4.486769 17 C 3.560772 3.635430 1.395885 3.611164 4.890498 18 C 3.665163 4.403772 5.861123 4.277688 2.217222 19 C 4.445706 4.370804 2.449854 4.851790 5.829123 20 C 4.740598 4.792198 2.440261 4.674859 6.151834 21 C 4.803707 2.523871 3.402002 5.991535 5.400925 22 C 3.912917 4.503593 6.154383 4.781115 2.437235 23 C 5.074265 5.062727 2.795202 5.183458 6.522001 24 C 4.924504 5.527307 6.982489 5.318030 3.578016 25 C 5.570223 3.465677 4.006424 6.469717 6.135866 26 C 6.153940 6.679954 8.288191 6.583030 4.722111 27 C 5.200575 5.762567 6.971103 5.365786 4.115721 28 C 7.344180 7.806677 9.382511 7.655682 5.970251 29 C 6.562182 7.034694 8.236526 6.632479 5.501240 30 C 7.522263 7.964032 9.362688 7.679845 6.298477 31 C 8.895429 9.286733 10.656453 8.982930 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088793 2.861094 4.219336 3.076707 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703142 3.785982 3.728875 39 H 3.745763 3.881457 2.131143 3.614354 4.907271 40 H 5.161829 5.049957 3.426965 5.636675 6.479467 41 H 5.623754 5.704731 3.426533 5.379604 7.006920 42 H 4.969320 2.862406 3.711429 6.238336 5.568107 43 H 4.949668 5.363954 7.153195 5.830697 3.498211 44 H 6.419491 4.448424 4.798486 7.183213 6.978389 45 H 6.339636 6.866937 8.569963 6.883308 4.849155 46 H 4.546831 5.147714 6.111150 4.615987 3.708907 47 H 8.285532 8.718646 10.374663 8.627647 6.868259 48 H 7.027466 7.462249 8.476165 6.967912 6.135341 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751627 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439577 4.090588 6.840093 4.147089 4.710090 22 C 6.648418 7.243113 1.373371 8.011244 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232258 9.085485 25 C 4.602656 4.080863 7.279428 5.197965 4.728863 26 C 9.106533 9.076496 2.508204 10.473304 10.449353 27 C 8.053261 7.460666 2.478545 9.350369 8.835401 28 C 10.292852 10.057038 3.777478 11.649386 11.439945 29 C 9.369538 8.619353 3.758526 10.646384 9.979758 30 C 10.413984 9.856068 4.267156 11.731383 11.230697 31 C 11.753565 11.064909 5.695691 13.054033 12.426613 32 H 2.755104 3.856805 4.315359 3.989102 4.830074 33 H 4.123331 4.468719 3.612497 5.446813 5.718654 34 H 2.909211 4.161339 4.713267 4.189208 5.156163 35 H 4.551097 3.809523 4.075132 5.572799 4.968537 36 H 3.362503 2.986331 5.339820 4.149285 3.837068 37 H 4.553006 4.616683 4.323597 5.522059 5.572665 38 H 3.982395 2.866325 4.858346 5.029646 4.178775 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347710 4.591188 7.109597 3.980424 5.090107 43 H 7.567210 8.278966 2.219677 8.921792 9.548362 44 H 5.483425 4.605835 7.994871 5.958155 5.140191 45 H 9.245735 9.484186 2.740926 10.617964 10.833676 46 H 7.274375 6.487856 2.665989 8.525292 7.850741 47 H 11.234240 11.094226 4.655314 12.600598 12.476506 48 H 9.696806 8.688754 4.628169 10.915084 10.011688 21 22 23 24 25 21 C 0.000000 22 C 6.853824 0.000000 23 C 4.711886 8.834996 0.000000 24 C 7.859891 2.536359 9.745295 0.000000 25 C 2.089800 7.649708 5.229695 8.000071 0.000000 26 C 8.956173 3.029973 11.059052 1.403609 9.169484 27 C 7.982663 3.768175 9.669789 1.403615 7.768122 28 C 10.003125 4.411597 12.148172 2.425136 10.004597 29 C 9.138474 4.951266 10.892311 2.425992 8.732529 30 C 10.088149 5.212568 12.075767 2.799651 9.808535 31 C 11.323454 6.617426 13.335112 4.228213 10.894343 32 H 4.797787 4.233791 4.856987 5.688929 5.924569 33 H 3.247338 3.775209 6.101400 4.630865 3.889929 34 H 2.645799 4.497219 5.139897 5.981276 4.132591 35 H 6.304744 4.871472 5.719497 4.864056 6.452096 36 H 5.961839 5.803190 4.323037 6.375252 6.415445 37 H 6.876153 4.697790 5.948929 5.370474 7.496864 38 H 3.671175 5.579699 5.076069 5.536362 3.129332 39 H 4.554645 7.206487 3.375042 7.309911 4.103670 40 H 4.637368 8.530623 2.164082 9.965335 5.932465 41 H 5.520202 9.390013 2.146713 9.746082 5.204377 42 H 1.080769 6.922284 4.803367 8.247410 3.149698 43 H 7.584225 1.081200 9.807876 2.945856 8.443375 44 H 3.135141 8.478653 5.778259 8.578725 1.081214 45 H 9.135301 2.738695 11.322555 2.164547 9.573107 46 H 7.324513 4.028943 8.748516 2.148134 7.000742 47 H 10.886065 5.076701 13.148453 3.409854 10.947001 48 H 9.440688 5.892823 11.027249 3.411061 8.805867 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810344 6.134356 8.076457 7.512718 8.386275 33 H 5.731547 4.910466 6.825362 6.149691 7.007700 34 H 7.024390 6.427520 8.244155 7.740367 8.562619 35 H 6.187661 4.660786 7.125532 5.841413 6.979685 36 H 7.661080 6.340318 8.715443 7.574341 8.680303 37 H 6.510399 5.573933 7.606944 6.818198 7.743874 38 H 6.874758 5.163484 7.721824 6.239458 7.448168 39 H 8.704013 6.881457 9.575356 7.946199 9.241390 40 H 11.149884 10.190480 12.375364 11.514538 12.545499 41 H 11.133040 9.363878 12.047862 10.426332 11.729279 42 H 9.279031 8.530588 10.407924 9.744352 10.622034 43 H 2.927633 4.311117 4.259506 5.312218 5.292651 44 H 9.750812 8.196416 10.477637 9.042325 10.155601 45 H 1.085285 3.406915 2.133563 3.878242 3.390370 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322543 3.301127 0.000000 34 H 9.925549 2.578089 1.778482 0.000000 35 H 8.218953 3.061666 4.289297 4.727586 0.000000 36 H 9.955215 2.501238 4.743042 4.520137 1.775669 37 H 9.049752 2.483911 4.905943 4.855760 1.774303 38 H 8.613326 4.033232 2.566554 3.473929 3.486811 39 H 10.381137 4.310101 4.507688 4.621382 3.490810 40 H 13.895141 4.521075 6.126002 4.662601 6.452913 41 H 12.859397 5.808301 6.570003 6.159630 5.525933 42 H 11.905167 4.726799 3.641130 2.544268 6.711844 43 H 6.626683 5.172364 4.590712 5.262714 5.934189 44 H 11.147079 6.857672 4.779879 5.184206 7.047449 45 H 4.583095 6.842685 5.943394 7.047410 6.647459 46 H 4.597680 5.562942 4.412141 5.915195 3.817513 47 H 2.673674 8.957268 7.720362 9.090152 8.141631 48 H 2.673386 8.041535 6.636255 8.266478 6.066405 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133472 4.671950 2.394816 0.000000 40 H 4.961528 6.181012 6.006831 4.954202 0.000000 41 H 4.504955 6.274164 4.731748 2.501129 4.303173 42 H 6.195795 7.016029 4.496749 5.225014 4.233954 43 H 6.849209 5.674940 6.556679 8.261197 9.375900 44 H 7.091617 8.242641 3.648087 4.460367 6.723915 45 H 7.970068 6.712291 7.409565 9.223199 11.207072 46 H 5.513658 4.974590 4.242415 5.853883 9.416080 47 H 9.700346 8.515547 8.757406 10.637767 13.290272 48 H 7.821856 7.237816 6.324282 7.910277 11.839770 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432907 7.586895 0.000000 44 H 5.409549 4.166842 9.274843 0.000000 45 H 11.589675 9.337657 2.281359 10.236799 0.000000 46 H 8.334572 7.935076 4.777512 7.400520 4.298856 47 H 13.105030 11.246275 4.716271 11.429200 2.459482 48 H 10.351813 10.135669 6.332051 8.995325 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938781922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1396185069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1302 818. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001205 -0.000001754 -0.000001356 2 9 0.000000814 -0.000001204 0.000001005 3 9 -0.000000699 0.000000882 0.000002662 4 8 -0.000000511 0.000000737 0.000000603 5 7 0.000000307 -0.000000587 0.000002423 6 7 0.000000030 -0.000000185 -0.000001292 7 7 -0.000000099 0.000000184 0.000002590 8 7 0.000000369 -0.000000564 0.000004048 9 7 -0.000000860 0.000001202 -0.000003357 10 6 -0.000000076 0.000000008 0.000000564 11 6 0.000000154 -0.000000182 -0.000000606 12 6 0.000000572 -0.000000761 0.000001194 13 6 -0.000000259 0.000000264 0.000001113 14 6 -0.000000385 0.000000545 -0.000001263 15 6 0.000000593 -0.000000580 -0.000001225 16 6 0.000000274 -0.000000352 0.000001316 17 6 -0.000000775 0.000001109 0.000001527 18 6 0.000000456 -0.000000707 -0.000001943 19 6 0.000000132 -0.000000179 0.000001901 20 6 -0.000000966 0.000001348 0.000001974 21 6 0.000000549 -0.000000818 0.000003106 22 6 0.000001157 -0.000001570 -0.000001881 23 6 -0.000000528 0.000000688 0.000002162 24 6 0.000000236 -0.000000303 -0.000002168 25 6 -0.000000362 0.000000306 0.000003768 26 6 0.000000649 -0.000000748 -0.000002756 27 6 -0.000000376 0.000000590 -0.000002007 28 6 0.000000288 -0.000000391 -0.000003041 29 6 -0.000000691 0.000000934 -0.000002195 30 6 -0.000000321 0.000000493 -0.000002818 31 6 -0.000000484 0.000000917 -0.000003154 32 1 0.000000546 -0.000000728 -0.000000581 33 1 0.000000552 -0.000000793 0.000000886 34 1 0.000000927 -0.000001335 0.000001086 35 1 -0.000000737 0.000001066 -0.000001307 36 1 -0.000000568 0.000000835 -0.000000882 37 1 -0.000000223 0.000000365 -0.000002083 38 1 -0.000000618 0.000000829 0.000001277 39 1 -0.000001170 0.000001613 0.000001337 40 1 0.000000441 -0.000000682 0.000001990 41 1 -0.000001467 0.000002005 0.000002252 42 1 0.000001047 -0.000001493 0.000003052 43 1 0.000001555 -0.000002106 -0.000002166 44 1 -0.000000563 0.000000703 0.000004223 45 1 0.000001062 -0.000001404 -0.000003015 46 1 -0.000000622 0.000000909 -0.000001426 47 1 0.000000584 -0.000000727 -0.000003541 48 1 -0.000001139 0.000001621 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000036 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 18 19 106 DE= -1.18D-11 DEPred=-3.96D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00351 0.00368 0.00633 Eigenvalues --- 0.00687 0.01010 0.01217 0.01486 0.01553 Eigenvalues --- 0.01819 0.01910 0.01922 0.02048 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02180 Eigenvalues --- 0.02184 0.02197 0.02203 0.02222 0.02239 Eigenvalues --- 0.02246 0.02257 0.02269 0.02286 0.02444 Eigenvalues --- 0.02477 0.02513 0.02787 0.03406 0.04060 Eigenvalues --- 0.04904 0.05146 0.05422 0.05634 0.05665 Eigenvalues --- 0.05683 0.05962 0.06242 0.06702 0.06932 Eigenvalues --- 0.07839 0.08509 0.08781 0.09214 0.12420 Eigenvalues --- 0.14078 0.14809 0.15512 0.15975 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16014 0.16027 Eigenvalues --- 0.16066 0.16121 0.16213 0.16344 0.17221 Eigenvalues --- 0.17795 0.20365 0.20946 0.21631 0.21985 Eigenvalues --- 0.22489 0.22788 0.23168 0.23983 0.24226 Eigenvalues --- 0.24439 0.24808 0.24983 0.25007 0.25246 Eigenvalues --- 0.25442 0.25861 0.26164 0.26572 0.27459 Eigenvalues --- 0.28102 0.28705 0.30999 0.32123 0.32465 Eigenvalues --- 0.33077 0.33856 0.34229 0.34452 0.34461 Eigenvalues --- 0.34576 0.34705 0.34923 0.35242 0.35340 Eigenvalues --- 0.35379 0.35404 0.35469 0.35542 0.35558 Eigenvalues --- 0.35739 0.35933 0.35990 0.36249 0.36340 Eigenvalues --- 0.37506 0.41340 0.41879 0.42316 0.42358 Eigenvalues --- 0.43435 0.44610 0.45007 0.45733 0.46061 Eigenvalues --- 0.46587 0.46728 0.47376 0.47489 0.47861 Eigenvalues --- 0.49143 0.49390 0.49700 0.49963 0.52527 Eigenvalues --- 0.53333 0.53900 0.55417 0.56649 0.61556 Eigenvalues --- 0.63349 0.66896 1.26555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.58696541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41857588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 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-0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00785 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12115 -0.00000 0.00000 -0.00001 -0.00001 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00001 0.00001 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000443 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.746842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633095 2.627139 2 9 0 -3.562620 -1.017896 1.751493 3 9 0 -6.953645 -0.906185 -1.480725 4 8 0 -0.769902 0.275581 -1.203613 5 7 0 -2.138763 1.986178 0.764019 6 7 0 1.556320 -1.068442 0.257633 7 7 0 -1.855273 2.696696 -0.349332 8 7 0 -3.726420 3.486108 0.631561 9 7 0 8.613585 0.928046 -1.745852 10 6 0 -1.497814 -0.216153 -0.101782 11 6 0 -0.873089 -1.582553 0.305068 12 6 0 -1.381784 0.793729 1.068058 13 6 0 -2.971741 -0.418634 -0.466324 14 6 0 -0.802271 -2.536227 -0.888879 15 6 0 0.489301 -1.405992 0.914280 16 6 0 -3.934333 -0.803310 0.467781 17 6 0 -3.417783 -0.208283 -1.772193 18 6 0 2.655894 -0.964227 1.077971 19 6 0 -5.274494 -0.973804 0.158900 20 6 0 -4.752348 -0.368198 -2.134188 21 6 0 -3.260903 2.458856 1.325319 22 6 0 2.411825 -1.233706 2.402343 23 6 0 -5.660365 -0.748567 -1.155963 24 6 0 3.943028 -0.572129 0.491621 25 6 0 -2.836174 3.584627 -0.383339 26 6 0 5.139554 -0.645088 1.221772 27 6 0 3.982862 -0.109202 -0.832860 28 6 0 6.342451 -0.258800 0.652507 29 6 0 5.180379 0.278245 -1.413968 30 6 0 6.367823 0.206409 -0.671263 31 6 0 7.605547 0.603962 -1.263531 32 1 0 -1.531099 -2.008900 1.069143 33 1 0 -0.331266 1.063738 1.198466 34 1 0 -1.765302 0.383505 2.000851 35 1 0 -0.133747 -2.135215 -1.652117 36 1 0 -1.794000 -2.674798 -1.327448 37 1 0 -0.424499 -3.511270 -0.570413 38 1 0 -0.985367 1.225246 -1.278077 39 1 0 -2.686356 0.082985 -2.517837 40 1 0 -5.988726 -1.269243 0.918724 41 1 0 -5.088807 -0.202955 -3.151960 42 1 0 -3.686983 2.035965 2.224029 43 1 0 3.095115 -1.209351 3.239908 44 1 0 -2.900686 4.328064 -1.165747 45 1 0 5.137206 -1.017583 2.241128 46 1 0 3.057393 -0.055868 -1.396130 47 1 0 7.264100 -0.319571 1.222236 48 1 0 5.204023 0.638126 -2.437631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454818 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545730 4.266733 6.301749 0.000000 5 N 4.998332 3.467987 6.048779 2.944741 0.000000 6 N 2.562173 5.332703 8.687216 3.058258 4.820867 7 N 5.869862 4.596379 6.344620 2.787405 1.350834 8 N 7.094522 4.644043 5.845423 4.734591 2.188148 9 N 9.345256 12.817102 15.677161 9.421760 11.091983 10 C 3.815805 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105570 6.373358 2.395710 3.814237 12 C 3.593737 2.916353 6.358588 2.409018 1.444781 13 C 4.998338 2.372123 4.137907 2.423556 2.826785 14 C 3.952745 4.110526 6.391144 2.829552 4.997041 15 C 1.749197 4.155672 7.834750 2.983077 4.293729 16 C 5.234937 1.353564 3.594927 3.737805 3.330627 17 C 6.233194 3.618400 3.615846 2.751124 3.589418 18 C 2.536747 6.255112 9.944523 4.298700 5.638456 19 C 6.554625 2.338549 2.347870 4.869163 4.354362 20 C 7.394286 4.115346 2.358422 4.140084 4.557797 21 C 5.883922 3.515746 5.730073 4.167407 1.340777 22 C 1.712540 6.013666 10.143842 5.040263 5.810302 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975754 7.623696 11.078774 5.079777 6.603583 25 C 7.016598 5.125276 6.190737 3.986492 2.087547 26 C 4.702805 8.726249 12.394237 6.453820 7.752869 27 C 4.966830 8.027385 10.984630 4.782706 6.664452 28 C 6.077177 9.994720 13.481690 7.369959 8.774015 29 C 6.285543 9.388299 12.191877 5.953998 7.824991 30 C 6.759534 10.294775 13.392335 7.157884 8.808497 31 C 8.184088 11.681128 14.638914 8.382098 10.048535 32 H 2.797452 2.361095 6.092768 3.311146 4.052530 33 H 3.241712 3.883386 7.410436 2.565848 2.075255 34 H 3.293160 2.292697 6.379936 3.357239 2.058589 35 H 4.400690 4.958844 6.931876 2.533334 5.181088 36 H 4.822423 3.918319 5.456503 3.125516 5.120331 37 H 3.893465 4.632059 7.088363 3.854929 5.911120 38 H 5.145215 4.566422 6.340695 0.976644 2.465662 39 H 6.426908 4.495215 4.501535 2.331754 3.833090 40 H 6.972804 2.577338 2.611558 5.841825 5.044196 41 H 8.346994 5.199734 2.600997 4.762142 5.369353 42 H 5.780633 3.092705 5.749133 4.832913 2.128637 43 H 2.449416 6.824769 11.106479 6.073570 6.613237 44 H 7.958319 6.125989 6.627448 4.578679 3.128731 45 H 4.435367 8.713594 12.651217 6.959342 8.009005 46 H 4.893293 7.393078 10.047441 3.846440 5.986336 47 H 6.780830 10.862119 14.484281 8.413330 9.692278 48 H 7.109439 9.856227 12.292659 6.110811 8.123072 6 7 8 9 10 6 N 0.000000 7 N 5.116994 0.000000 8 N 6.985062 2.255330 0.000000 9 N 7.602954 10.708659 12.824645 0.000000 10 C 3.191130 2.945122 4.383060 10.307888 0.000000 11 C 2.483664 4.439020 5.825755 10.025286 1.556554 12 C 3.571683 2.419601 3.596770 10.384774 1.549791 13 C 4.631382 3.311415 4.125761 11.733308 1.531780 14 C 3.005301 5.365017 6.865195 10.069456 2.546771 15 C 1.297557 4.891399 6.464122 8.861604 2.529175 16 C 5.501066 4.152133 4.297576 12.858772 2.570171 17 C 5.440750 3.592335 4.418349 12.084939 2.544919 18 C 1.375819 5.982489 7.793503 6.859210 4.382320 19 C 6.832182 5.042018 4.744550 14.146513 3.860738 20 C 6.783099 4.579556 4.853614 13.434255 3.840023 21 C 6.065263 2.199277 1.324104 12.360378 3.507246 22 C 2.314948 6.420896 7.942945 7.768045 4.753035 23 C 7.360782 5.196077 4.986768 14.384181 4.326845 24 C 2.448970 6.709151 8.678093 5.391745 5.484670 25 C 6.430855 1.323535 1.353612 11.832618 4.039357 26 C 3.734750 7.909708 9.799011 4.832229 6.781625 27 C 2.827971 6.495435 8.631559 4.832498 5.530255 28 C 4.870164 8.771619 10.742762 3.509812 7.876581 29 C 4.212080 7.515500 9.685331 3.509885 6.823820 30 C 5.063464 8.597934 10.693340 2.592093 7.897539 31 C 6.457865 9.732543 11.845321 1.163531 9.213763 32 H 3.327936 4.925423 5.933467 10.929980 2.141522 33 H 2.999056 2.717503 4.209077 9.417950 2.165548 34 H 4.022452 3.298834 3.917536 11.047877 2.202772 35 H 2.764322 5.292283 7.051365 9.268666 2.819045 36 H 4.039493 5.460166 6.747498 11.021496 2.763136 37 H 3.252186 6.374545 7.830116 10.137857 3.497058 38 H 3.752277 1.945371 4.033805 9.614938 1.929741 39 H 5.198973 3.496370 4.752019 11.357762 2.709139 40 H 7.576614 5.867033 5.273884 15.005184 4.724269 41 H 7.518783 5.168988 5.457134 13.820703 4.711580 42 H 6.402834 3.227060 2.154165 12.972718 3.908183 43 H 3.358825 7.255769 8.682405 7.738203 5.766137 44 H 7.142352 2.102566 2.149661 12.019779 4.873395 45 H 4.093848 8.330733 10.071635 5.636195 7.082021 46 H 2.452236 5.727711 7.916896 5.653465 4.738242 47 H 5.836953 9.732967 11.645756 3.491018 8.861990 48 H 4.845881 7.644106 9.863253 3.491093 7.148469 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060940 0.000000 15 C 1.502804 2.891950 3.854835 2.489371 0.000000 16 C 3.163054 3.070240 1.395389 3.827968 4.486772 17 C 3.560773 3.635430 1.395885 3.611159 4.890496 18 C 3.665164 4.403788 5.861126 4.277685 2.217223 19 C 4.445706 4.370804 2.449854 4.851781 5.829126 20 C 4.740599 4.792197 2.440261 4.674853 6.151833 21 C 4.803703 2.523870 3.401992 5.991528 5.400929 22 C 3.912917 4.503585 6.154379 4.781121 2.437235 23 C 5.074265 5.062727 2.795203 5.183449 6.522002 24 C 4.924504 5.527338 6.982496 5.318019 3.578016 25 C 5.570221 3.465677 4.006415 6.469713 6.135868 26 C 6.153946 6.679945 8.288188 6.583049 4.722115 27 C 5.200567 5.762655 6.971126 5.365732 4.115717 28 C 7.344185 7.806683 9.382510 7.655690 5.970254 29 C 6.562174 7.034782 8.236548 6.632426 5.501236 30 C 7.522262 7.964082 9.362700 7.679822 6.298477 31 C 8.895427 9.286788 10.656466 8.982903 7.708679 32 H 1.094787 2.806604 2.638570 2.154788 2.114118 33 H 2.845099 1.092474 3.455584 4.187911 2.617949 34 H 2.745379 1.088793 2.861097 4.219336 3.076714 35 H 2.163940 4.187560 3.522352 1.090994 2.739772 36 H 2.169375 4.235452 2.686798 1.093193 3.442191 37 H 2.165098 4.704678 4.007951 1.093088 2.733412 38 H 3.225320 2.418202 2.703140 3.785984 3.728872 39 H 3.745764 3.881457 2.131143 3.614354 4.907268 40 H 5.161829 5.049957 3.426965 5.636665 6.479472 41 H 5.623754 5.704731 3.426533 5.379599 7.006917 42 H 4.969314 2.862405 3.711419 6.238325 5.568111 43 H 4.949667 5.363943 7.153190 5.830703 3.498211 44 H 6.419490 4.448424 4.798478 7.183209 6.978390 45 H 6.339650 6.866890 8.569951 6.883358 4.849166 46 H 4.546815 5.147847 6.111186 4.615895 3.708898 47 H 8.285539 8.718630 10.374656 8.627671 6.868264 48 H 7.027453 7.462367 8.476197 6.967834 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620372 6.751625 0.000000 19 C 1.385823 2.786130 7.983472 0.000000 20 C 2.762012 1.392004 8.096620 2.428506 0.000000 21 C 3.439566 4.090578 6.840114 4.147076 4.710078 22 C 6.648421 7.243106 1.373371 8.011248 8.523766 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880788 7.709654 1.467740 9.232267 9.085483 25 C 4.602646 4.080852 7.279444 5.197953 4.728850 26 C 9.106534 9.076488 2.508205 10.473306 10.449347 27 C 8.053287 7.460677 2.478545 9.350388 8.835407 28 C 10.292857 10.057031 3.777479 11.649389 11.439938 29 C 9.369563 8.619363 3.758526 10.646403 9.979763 30 C 10.413999 9.856070 4.267157 11.731395 11.230696 31 C 11.753582 11.064912 5.695692 13.054045 12.426612 32 H 2.755108 3.856811 4.315359 3.989107 4.830080 33 H 4.123331 4.468718 3.612518 5.446813 5.718652 34 H 2.909215 4.161342 4.713285 4.189212 5.156166 35 H 4.551086 3.809511 4.075131 5.572785 4.968522 36 H 3.362490 2.986330 5.339818 4.149270 3.837063 37 H 4.553002 4.616681 4.323589 5.522054 5.572662 38 H 3.982393 2.866322 4.858347 5.029645 4.178772 39 H 3.355127 1.084346 6.524272 3.870423 2.149203 40 H 2.154292 3.869938 8.651465 1.083857 3.414789 41 H 3.846526 2.167050 8.857327 3.404480 1.084606 42 H 3.347697 4.591178 7.109619 3.980410 5.090094 43 H 7.567212 8.278957 2.219678 8.921796 9.548356 44 H 5.483416 4.605824 7.994885 5.958143 5.140176 45 H 9.245729 9.484174 2.740929 10.617961 10.833668 46 H 7.274411 6.487877 2.665988 8.525318 7.850753 47 H 11.234238 11.094215 4.655315 12.600596 12.476496 48 H 9.696840 8.688771 4.628169 10.915108 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711873 8.834997 0.000000 24 C 7.859933 2.536361 9.745297 0.000000 25 C 2.089800 7.649696 5.229682 8.000109 0.000000 26 C 8.956163 3.029970 11.059050 1.403609 9.169466 27 C 7.982781 3.768183 9.669799 1.403615 7.768249 28 C 10.003136 4.411597 12.148170 2.425137 10.004602 29 C 9.138599 4.951274 10.892320 2.425993 8.732667 30 C 10.088222 5.212572 12.075771 2.799653 9.808610 31 C 11.323538 6.617431 13.335117 4.228214 10.894431 32 H 4.797780 4.233792 4.856993 5.688928 5.924565 33 H 3.247340 3.775198 6.101400 4.630905 3.889929 34 H 2.645799 4.497217 5.139901 5.981307 4.132591 35 H 6.304738 4.871479 5.719482 4.864046 6.452092 36 H 5.961828 5.803194 4.323026 6.375243 6.415440 37 H 6.876147 4.697799 5.948924 5.370452 7.496861 38 H 3.671175 5.579682 5.076067 5.536376 3.129332 39 H 4.554637 7.206476 3.375042 7.309907 4.103660 40 H 4.637355 8.530630 2.164082 9.965346 5.932454 41 H 5.520190 9.390006 2.146713 9.746076 5.204363 42 H 1.080769 6.922284 4.803353 8.247452 3.149698 43 H 7.584218 1.081200 9.807876 2.945860 8.443360 44 H 3.135141 8.478640 5.778245 8.578763 1.081214 45 H 9.135238 2.738686 11.322551 2.164548 9.573033 46 H 7.324683 4.028952 8.748532 2.148133 7.000934 47 H 10.886045 5.076698 13.148447 3.409854 10.946970 48 H 9.440859 5.892832 11.027263 3.411061 8.806063 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810351 6.134348 8.076461 7.512709 8.386273 33 H 5.731535 4.910577 6.825370 6.149800 7.007760 34 H 7.024385 6.427601 8.244164 7.740448 8.562668 35 H 6.187683 4.660727 7.125543 5.841356 6.979663 36 H 7.661098 6.340271 8.715452 7.574293 8.680282 37 H 6.510423 5.573847 7.606951 6.818113 7.743833 38 H 6.874740 5.163552 7.721817 6.239527 7.448199 39 H 8.704001 6.881465 9.575346 7.946205 9.241387 40 H 11.149888 10.190500 12.375370 11.514559 12.545514 41 H 11.133031 9.363877 12.047852 10.426329 11.729271 42 H 9.279025 8.530699 10.407938 9.744471 10.622106 43 H 2.927626 4.311132 4.259505 5.312234 5.292661 44 H 9.750792 8.196546 10.477640 9.042469 10.155679 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322609 3.301125 0.000000 34 H 9.925603 2.578087 1.778482 0.000000 35 H 8.218927 3.061667 4.289304 4.727588 0.000000 36 H 9.955192 2.501237 4.743046 4.520134 1.775669 37 H 9.049706 2.483912 4.905947 4.855761 1.774302 38 H 8.613362 4.033232 2.566553 3.473930 3.486812 39 H 10.381135 4.310107 4.507686 4.621384 3.490801 40 H 13.895157 4.521079 6.126002 4.662605 6.452899 41 H 12.859389 5.808307 6.570000 6.159633 5.525918 42 H 11.905249 4.726789 3.641132 2.544267 6.711836 43 H 6.626693 5.172364 4.590698 5.262709 5.934196 44 H 11.147171 6.857669 4.779879 5.184206 7.047445 45 H 4.583094 6.842700 5.943335 7.047368 6.647512 46 H 4.597680 5.562927 4.412307 5.915311 3.817406 47 H 2.673675 8.957276 7.720343 9.090140 8.141659 48 H 2.673387 8.041521 6.636397 8.266585 6.066320 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983299 4.821819 0.000000 39 H 3.133479 4.671951 2.394813 0.000000 40 H 4.961511 6.181006 6.006830 4.954202 0.000000 41 H 4.504953 6.274161 4.731745 2.501128 4.303173 42 H 6.195778 7.016019 4.496748 5.225005 4.233939 43 H 6.849213 5.674950 6.556659 8.261184 9.375908 44 H 7.091614 8.242638 3.648088 4.460357 6.723903 45 H 7.970114 6.712362 7.409520 9.223184 11.207072 46 H 5.513577 4.974453 4.242534 5.853901 9.416108 47 H 9.700369 8.515579 8.757381 10.637752 13.290274 48 H 7.821784 7.237696 6.324383 7.910291 11.839797 41 42 43 44 45 41 H 0.000000 42 H 5.989919 0.000000 43 H 10.432899 7.586893 0.000000 44 H 5.409533 4.166842 9.274826 0.000000 45 H 11.589666 9.337600 2.281332 10.236721 0.000000 46 H 8.334575 7.935233 4.777530 7.400719 4.298856 47 H 13.105018 11.246260 4.716264 11.429166 2.459479 48 H 10.351812 10.135828 6.332070 8.995534 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865709 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933849744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391252580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1386 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001138 -0.000001745 -0.000001589 2 9 0.000000764 -0.000001200 0.000000928 3 9 -0.000000740 0.000000865 0.000002675 4 8 -0.000000551 0.000000710 0.000000325 5 7 0.000000303 -0.000000739 0.000002384 6 7 0.000000340 -0.000000092 -0.000001373 7 7 -0.000000131 0.000000202 0.000002578 8 7 0.000000465 -0.000000311 0.000003839 9 7 -0.000000795 0.000001242 -0.000003392 10 6 0.000000081 -0.000000111 0.000000795 11 6 0.000000158 -0.000000088 -0.000000589 12 6 0.000000599 -0.000000600 0.000001164 13 6 -0.000000165 0.000000324 0.000000921 14 6 -0.000000378 0.000000420 -0.000001287 15 6 0.000000384 -0.000000644 -0.000000837 16 6 0.000000140 -0.000000447 0.000001649 17 6 -0.000000863 0.000001113 0.000001442 18 6 0.000000329 -0.000000730 -0.000001922 19 6 0.000000108 -0.000000159 0.000001837 20 6 -0.000001102 0.000001286 0.000002060 21 6 0.000000759 -0.000000982 0.000003153 22 6 0.000001251 -0.000001560 -0.000001824 23 6 -0.000000319 0.000000775 0.000002074 24 6 0.000000340 -0.000000297 -0.000002185 25 6 -0.000000586 0.000000292 0.000003927 26 6 0.000000690 -0.000000751 -0.000002832 27 6 -0.000000414 0.000000631 -0.000001968 28 6 0.000000234 -0.000000436 -0.000003064 29 6 -0.000000580 0.000000963 -0.000002079 30 6 -0.000000270 0.000000530 -0.000002899 31 6 -0.000000724 0.000000844 -0.000003052 32 1 0.000000530 -0.000000721 -0.000000568 33 1 0.000000540 -0.000000772 0.000000915 34 1 0.000000870 -0.000001407 0.000001068 35 1 -0.000000720 0.000001104 -0.000001314 36 1 -0.000000590 0.000000839 -0.000000898 37 1 -0.000000230 0.000000374 -0.000002073 38 1 -0.000000594 0.000000863 0.000001344 39 1 -0.000001109 0.000001602 0.000001369 40 1 0.000000460 -0.000000678 0.000001995 41 1 -0.000001460 0.000001996 0.000002273 42 1 0.000000956 -0.000001474 0.000003093 43 1 0.000001578 -0.000002089 -0.000002255 44 1 -0.000000533 0.000000688 0.000004202 45 1 0.000001027 -0.000001473 -0.000003013 46 1 -0.000000627 0.000000943 -0.000001424 47 1 0.000000585 -0.000000749 -0.000003571 48 1 -0.000001147 0.000001650 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004202 RMS 0.000001458 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 0.000000055 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 18 19 107 DE= -1.09D-11 DEPred=-2.75D-11 R= 3.97D-01 Trust test= 3.97D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00151 0.00269 0.00324 0.00375 0.00634 Eigenvalues --- 0.00689 0.01015 0.01230 0.01485 0.01552 Eigenvalues --- 0.01819 0.01910 0.01922 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02177 Eigenvalues --- 0.02184 0.02197 0.02203 0.02222 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02282 0.02435 Eigenvalues --- 0.02484 0.02511 0.02788 0.03411 0.04056 Eigenvalues --- 0.04904 0.05136 0.05403 0.05626 0.05664 Eigenvalues --- 0.05683 0.05964 0.06243 0.06700 0.06929 Eigenvalues --- 0.07840 0.08471 0.08780 0.09226 0.12376 Eigenvalues --- 0.13942 0.14853 0.15555 0.15975 0.16000 Eigenvalues --- 0.16002 0.16003 0.16009 0.16009 0.16027 Eigenvalues --- 0.16041 0.16111 0.16210 0.16345 0.17211 Eigenvalues --- 0.17787 0.20364 0.20935 0.21712 0.22019 Eigenvalues --- 0.22507 0.22809 0.23168 0.23927 0.24235 Eigenvalues --- 0.24431 0.24800 0.24983 0.25007 0.25230 Eigenvalues --- 0.25414 0.25828 0.26169 0.26537 0.27504 Eigenvalues --- 0.28093 0.28691 0.31008 0.32056 0.32507 Eigenvalues --- 0.33117 0.33651 0.34210 0.34447 0.34453 Eigenvalues --- 0.34569 0.34665 0.34917 0.35198 0.35336 Eigenvalues --- 0.35370 0.35396 0.35463 0.35537 0.35557 Eigenvalues --- 0.35701 0.35919 0.35978 0.36239 0.36355 Eigenvalues --- 0.37311 0.41198 0.41894 0.42203 0.42356 Eigenvalues --- 0.43439 0.44668 0.45060 0.45606 0.45918 Eigenvalues --- 0.46568 0.46614 0.47142 0.47460 0.47839 Eigenvalues --- 0.48821 0.49356 0.49630 0.49744 0.52552 Eigenvalues --- 0.53419 0.53879 0.55319 0.56637 0.61385 Eigenvalues --- 0.63237 0.66792 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.18086202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48551 0.51449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77363 0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 -0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 0.00000 -0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 -0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 -0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 -0.00000 0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 -0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 -0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 -0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 -0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 -0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 -0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 -0.00000 0.00000 0.00000 1.92666 A55 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0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 -0.00000 -0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 -0.00000 0.00000 -0.00000 2.09257 A78 2.08874 0.00000 -0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 -0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 -0.00000 0.00000 2.09581 A82 2.09323 0.00000 -0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 -0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 -0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 -0.00000 0.00000 -0.00000 3.12621 D5 -2.85307 0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 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0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.700730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633130 2.627136 2 9 0 -3.562614 -1.017879 1.751504 3 9 0 -6.953658 -0.906176 -1.480694 4 8 0 -0.769905 0.275550 -1.203634 5 7 0 -2.138739 1.986179 0.763989 6 7 0 1.556313 -1.068447 0.257636 7 7 0 -1.855251 2.696681 -0.349373 8 7 0 -3.726374 3.486133 0.631534 9 7 0 8.613565 0.928114 -1.745826 10 6 0 -1.497813 -0.216167 -0.101793 11 6 0 -0.873094 -1.582566 0.305070 12 6 0 -1.381769 0.793726 1.068037 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802281 -2.536251 -0.888868 15 6 0 0.489296 -1.406007 0.914281 16 6 0 -3.934333 -0.803303 0.467792 17 6 0 -3.417792 -0.208302 -1.772192 18 6 0 2.655888 -0.964240 1.077972 19 6 0 -5.274496 -0.973790 0.158920 20 6 0 -4.752360 -0.368211 -2.134176 21 6 0 -3.260865 2.458881 1.325298 22 6 0 2.411824 -1.233736 2.402341 23 6 0 -5.660374 -0.748563 -1.155942 24 6 0 3.943020 -0.572129 0.491625 25 6 0 -2.836139 3.584627 -0.383377 26 6 0 5.139553 -0.645136 1.221760 27 6 0 3.982843 -0.109139 -0.832833 28 6 0 6.342447 -0.258831 0.652500 29 6 0 5.180357 0.278326 -1.413935 30 6 0 6.367809 0.206443 -0.671247 31 6 0 7.605530 0.604014 -1.263509 32 1 0 -1.531106 -2.008903 1.069148 33 1 0 -0.331249 1.063727 1.198438 34 1 0 -1.765288 0.383514 2.000834 35 1 0 -0.133753 -2.135250 -1.652109 36 1 0 -1.794010 -2.674819 -1.327439 37 1 0 -0.424517 -3.511294 -0.570393 38 1 0 -0.985363 1.225216 -1.278104 39 1 0 -2.686367 0.082953 -2.517842 40 1 0 -5.988726 -1.269216 0.918752 41 1 0 -5.088824 -0.202976 -3.151948 42 1 0 -3.686941 2.036007 2.224018 43 1 0 3.095116 -1.209386 3.239905 44 1 0 -2.900648 4.328057 -1.165793 45 1 0 5.137212 -1.017685 2.241096 46 1 0 3.057368 -0.055768 -1.396091 47 1 0 7.264102 -0.319640 1.222215 48 1 0 5.203993 0.638256 -2.437581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545748 4.266735 6.301749 0.000000 5 N 4.998354 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332692 8.687216 3.058255 4.820844 7 N 5.869885 4.596382 6.344621 2.787403 1.350834 8 N 7.094542 4.644058 5.845446 4.734596 2.188148 9 N 9.345254 12.817080 15.677160 9.421747 11.091921 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593757 2.916354 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155666 7.834749 2.983083 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255101 9.944522 4.298705 5.638440 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883941 3.515760 5.730089 4.167411 1.340777 22 C 1.712540 6.013659 10.143841 5.040278 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623682 11.078773 5.079775 6.603552 25 C 7.016621 5.125285 6.190749 3.986494 2.087547 26 C 4.702805 8.726240 12.394238 6.453827 7.752864 27 C 4.966828 8.027361 10.984627 4.782686 6.664380 28 C 6.077176 9.994708 13.481690 7.369962 8.773996 29 C 6.285541 9.388275 12.191875 5.953978 7.824914 30 C 6.759532 10.294755 13.392334 7.157875 8.808446 31 C 8.184086 11.681107 14.638913 8.382086 10.048477 32 H 2.797449 2.361093 6.092764 3.311146 4.052532 33 H 3.241737 3.883386 7.410436 2.565851 2.075255 34 H 3.293178 2.292694 6.379931 3.357240 2.058589 35 H 4.400680 4.958850 6.931891 2.533333 5.181088 36 H 4.822415 3.918329 5.456514 3.125508 5.120333 37 H 3.893446 4.632060 7.088369 3.854928 5.911120 38 H 5.145235 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762141 5.369354 42 H 5.780650 3.092724 5.749153 4.832919 2.128638 43 H 2.449417 6.824762 11.106477 6.073586 6.613247 44 H 7.958342 6.125998 6.627461 4.578680 3.128731 45 H 4.435366 8.713591 12.651217 6.959357 8.009027 46 H 4.893291 7.393049 10.047437 3.846405 5.986236 47 H 6.780830 10.862111 14.484282 8.413338 9.692275 48 H 7.109437 9.856197 12.292656 6.110781 8.122971 6 7 8 9 10 6 N 0.000000 7 N 5.116973 0.000000 8 N 6.985040 2.255330 0.000000 9 N 7.602955 10.708595 12.824562 0.000000 10 C 3.191121 2.945122 4.383067 10.307870 0.000000 11 C 2.483664 4.439018 5.825761 10.025288 1.556553 12 C 3.571661 2.419602 3.596771 10.384729 1.549791 13 C 4.631377 3.311416 4.125776 11.733297 1.531780 14 C 3.005309 5.365015 6.865206 10.069476 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501059 4.152135 4.297594 12.858757 2.570172 17 C 5.440751 3.592335 4.418366 12.084936 2.544919 18 C 1.375819 5.982477 7.793485 6.859209 4.382316 19 C 6.832178 5.042019 4.744571 14.146503 3.860738 20 C 6.783100 4.579556 4.853634 13.434256 3.840023 21 C 6.065241 2.199277 1.324105 12.360304 3.507253 22 C 2.314948 6.420906 7.942947 7.768042 4.753041 23 C 7.360781 5.196078 4.986790 14.384177 4.326846 24 C 2.448970 6.709123 8.678056 5.391744 5.484662 25 C 6.430834 1.323535 1.353612 11.832542 4.039361 26 C 3.734747 7.909708 9.799001 4.832229 6.781624 27 C 2.827975 6.495360 8.631476 4.832498 5.530232 28 C 4.870162 8.771605 10.742735 3.509812 7.876576 29 C 4.212083 7.515419 9.685238 3.509885 6.823797 30 C 5.063464 8.597884 10.693276 2.592093 7.897524 31 C 6.457866 9.732485 11.845246 1.163531 9.213747 32 H 3.327937 4.925423 5.933475 10.929982 2.141521 33 H 2.999027 2.717506 4.209074 9.417896 2.165549 34 H 4.022432 3.298834 3.917536 11.047834 2.202771 35 H 2.764329 5.292281 7.051375 9.268686 2.819046 36 H 4.039499 5.460163 6.747513 11.021515 2.763134 37 H 3.252202 6.374544 7.830126 10.137894 3.497058 38 H 3.752266 1.945368 4.033808 9.614907 1.929741 39 H 5.198974 3.496368 4.752033 11.357763 2.709138 40 H 7.576608 5.867035 5.273905 15.005170 4.724270 41 H 7.518786 5.168988 5.457154 13.820710 4.711580 42 H 6.402812 3.227060 2.154165 12.972646 3.908192 43 H 3.358825 7.255784 8.682409 7.738197 5.766144 44 H 7.142332 2.102566 2.149661 12.019698 4.873398 45 H 4.093841 8.330761 10.071655 5.636196 7.082028 46 H 2.452243 5.727602 7.916785 5.653465 4.738208 47 H 5.836950 9.732969 11.645745 3.491018 8.861990 48 H 4.845885 7.643995 9.863130 3.491092 7.148438 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403774 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400926 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527313 6.982491 5.318028 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153943 6.679940 8.288187 6.583043 4.722113 27 C 5.200571 5.762598 6.971112 5.365764 4.115719 28 C 7.344183 7.806668 9.382508 7.655690 5.970253 29 C 6.562178 7.034723 8.236534 6.632458 5.501238 30 C 7.522263 7.964043 9.362691 7.679839 6.298477 31 C 8.895428 9.286745 10.656455 8.982923 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088794 2.861093 4.219335 3.076708 35 H 2.163940 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479468 41 H 5.623755 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711434 6.238339 5.568108 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339643 6.866906 8.569956 6.883335 4.849160 46 H 4.546823 5.147767 6.111165 4.615946 3.708902 47 H 8.285536 8.718627 10.374657 8.627664 6.868261 48 H 7.027459 7.462292 8.476177 6.967879 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090591 6.840095 4.147093 4.710093 22 C 6.648418 7.243112 1.373371 8.011244 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602656 4.080862 7.279430 5.197964 4.728862 26 C 9.106530 9.076493 2.508205 10.473302 10.449351 27 C 8.053270 7.460672 2.478545 9.350376 8.835405 28 C 10.292850 10.057035 3.777479 11.649384 11.439942 29 C 9.369546 8.619358 3.758526 10.646391 9.979761 30 C 10.413987 9.856068 4.267157 11.731385 11.230697 31 C 11.753568 11.064910 5.695692 13.054035 12.426613 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612499 5.446813 5.718653 34 H 2.909211 4.161339 4.713270 4.189208 5.156162 35 H 4.551096 3.809523 4.075132 5.572797 4.968536 36 H 3.362500 2.986333 5.339820 4.149283 3.837069 37 H 4.553005 4.616685 4.323597 5.522058 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347717 4.591193 7.109598 3.980431 5.090112 43 H 7.567210 8.278964 2.219678 8.921792 9.548361 44 H 5.483425 4.605834 7.994872 5.958154 5.140188 45 H 9.245729 9.484181 2.740927 10.617959 10.833673 46 H 7.274390 6.487867 2.665989 8.525303 7.850748 47 H 11.234235 11.094221 4.655314 12.600594 12.476501 48 H 9.696819 8.688762 4.628169 10.915093 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711889 8.834996 0.000000 24 C 7.859897 2.536360 9.745295 0.000000 25 C 2.089800 7.649704 5.229694 8.000077 0.000000 26 C 8.956152 3.029971 11.059050 1.403609 9.169461 27 C 7.982704 3.768179 9.669793 1.403615 7.768168 28 C 10.003110 4.411596 12.148169 2.425137 10.004582 29 C 9.138515 4.951270 10.892315 2.425992 8.732576 30 C 10.088163 5.212570 12.075768 2.799652 9.808550 31 C 11.323470 6.617429 13.335113 4.228213 10.894362 32 H 4.797789 4.233791 4.856989 5.688929 5.924569 33 H 3.247337 3.775204 6.101400 4.630872 3.889929 34 H 2.645798 4.497218 5.139896 5.981282 4.132591 35 H 6.304746 4.871474 5.719496 4.864053 6.452098 36 H 5.961842 5.803191 4.323037 6.375250 6.415446 37 H 6.876155 4.697792 5.948929 5.370470 7.496865 38 H 3.671177 5.579696 5.076068 5.536365 3.129334 39 H 4.554647 7.206485 3.375042 7.309911 4.103668 40 H 4.637372 8.530624 2.164082 9.965337 5.932465 41 H 5.520204 9.390012 2.146713 9.746082 5.204374 42 H 1.080769 6.922280 4.803373 8.247415 3.149698 43 H 7.584220 1.081200 9.807876 2.945858 8.443371 44 H 3.135141 8.478649 5.778257 8.578732 1.081214 45 H 9.135256 2.738689 11.322552 2.164548 9.573059 46 H 7.324581 4.028948 8.748524 2.148134 7.000821 47 H 10.886034 5.076699 13.148449 3.409854 10.946967 48 H 9.440750 5.892828 11.027255 3.411061 8.805940 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512714 8.386275 33 H 5.731529 4.910506 6.825352 6.149728 7.007713 34 H 7.024379 6.427549 8.244148 7.740394 8.562631 35 H 6.187674 4.660762 7.125541 5.841390 6.979679 36 H 7.661091 6.340298 8.715451 7.574322 8.680297 37 H 6.510418 5.573899 7.606956 6.818167 7.743864 38 H 6.874745 5.163510 7.721815 6.239483 7.448175 39 H 8.704008 6.881462 9.575353 7.946203 9.241389 40 H 11.149882 10.190487 12.375363 11.514545 12.545502 41 H 11.133038 9.363880 12.047859 10.426334 11.729278 42 H 9.279011 8.530626 10.407909 9.744390 10.622046 43 H 2.927628 4.311125 4.259504 5.312226 5.292656 44 H 9.750789 8.196463 10.477621 9.042375 10.155618 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322558 3.301126 0.000000 34 H 9.925562 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289298 4.727586 0.000000 36 H 9.955209 2.501238 4.743043 4.520136 1.775669 37 H 9.049741 2.483911 4.905944 4.855760 1.774303 38 H 8.613335 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621381 3.490811 40 H 13.895144 4.521076 6.126002 4.662601 6.452911 41 H 12.859396 5.808303 6.570002 6.159629 5.525933 42 H 11.905181 4.726801 3.641128 2.544267 6.711847 43 H 6.626687 5.172363 4.590708 5.262713 5.934190 44 H 11.147099 6.857672 4.779880 5.184206 7.047450 45 H 4.583095 6.842693 5.943356 7.047382 6.647486 46 H 4.597680 5.562934 4.412208 5.915241 3.817465 47 H 2.673674 8.957273 7.720338 9.090135 8.141648 48 H 2.673386 8.041528 6.636307 8.266517 6.066369 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961525 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195798 7.016031 4.496751 5.225017 4.233961 43 H 6.849210 5.674942 6.556676 8.261195 9.375901 44 H 7.091618 8.242642 3.648089 4.460365 6.723914 45 H 7.970093 6.712331 7.409541 9.223194 11.207068 46 H 5.513621 4.974531 4.242466 5.853893 9.416091 47 H 9.700361 8.515572 8.757388 10.637761 13.290269 48 H 7.821825 7.237768 6.324321 7.910284 11.839780 41 42 43 44 45 41 H 0.000000 42 H 5.989936 0.000000 43 H 10.432906 7.586890 0.000000 44 H 5.409546 4.166842 9.274839 0.000000 45 H 11.589672 9.337613 2.281343 10.236750 0.000000 46 H 8.334576 7.935138 4.777522 7.400602 4.298856 47 H 13.105026 11.246245 4.716266 11.429165 2.459481 48 H 10.351816 10.135726 6.332061 8.995404 4.963529 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935815084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393218496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3343 1619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3345 2805. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001283 -0.000001717 -0.000001386 2 9 0.000000839 -0.000001207 0.000001061 3 9 -0.000000675 0.000000885 0.000002668 4 8 -0.000000552 0.000000763 0.000000554 5 7 0.000000228 -0.000000464 0.000002363 6 7 0.000000133 -0.000000176 -0.000001451 7 7 -0.000000138 0.000000208 0.000002671 8 7 0.000000204 -0.000000509 0.000004150 9 7 -0.000000842 0.000001192 -0.000003363 10 6 -0.000000063 0.000000048 0.000000603 11 6 0.000000156 -0.000000257 -0.000000656 12 6 0.000000512 -0.000000730 0.000001205 13 6 -0.000000203 0.000000255 0.000001118 14 6 -0.000000382 0.000000575 -0.000001257 15 6 0.000000444 -0.000000603 -0.000001102 16 6 0.000000233 -0.000000342 0.000001260 17 6 -0.000000786 0.000001114 0.000001517 18 6 0.000000530 -0.000000697 -0.000001821 19 6 0.000000075 -0.000000176 0.000001832 20 6 -0.000000975 0.000001339 0.000001997 21 6 0.000000644 -0.000000978 0.000003162 22 6 0.000001104 -0.000001571 -0.000001846 23 6 -0.000000513 0.000000675 0.000002218 24 6 0.000000290 -0.000000286 -0.000002175 25 6 -0.000000122 0.000000192 0.000003610 26 6 0.000000570 -0.000000754 -0.000002771 27 6 -0.000000392 0.000000553 -0.000001896 28 6 0.000000296 -0.000000372 -0.000003078 29 6 -0.000000636 0.000000959 -0.000002222 30 6 -0.000000311 0.000000489 -0.000002811 31 6 -0.000000530 0.000000921 -0.000003147 32 1 0.000000534 -0.000000734 -0.000000564 33 1 0.000000556 -0.000000808 0.000000879 34 1 0.000000947 -0.000001337 0.000001091 35 1 -0.000000744 0.000001065 -0.000001301 36 1 -0.000000574 0.000000839 -0.000000885 37 1 -0.000000220 0.000000353 -0.000002077 38 1 -0.000000594 0.000000816 0.000001287 39 1 -0.000001172 0.000001610 0.000001335 40 1 0.000000458 -0.000000679 0.000001983 41 1 -0.000001460 0.000002003 0.000002258 42 1 0.000001032 -0.000001491 0.000003042 43 1 0.000001523 -0.000002107 -0.000002227 44 1 -0.000000588 0.000000749 0.000004195 45 1 0.000001064 -0.000001419 -0.000003041 46 1 -0.000000648 0.000000922 -0.000001443 47 1 0.000000592 -0.000000733 -0.000003556 48 1 -0.000001131 0.000001621 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004195 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000024 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 18 19 108 DE= -4.55D-12 DEPred=-2.70D-11 R= 1.68D-01 Trust test= 1.68D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00229 0.00361 0.00384 0.00649 Eigenvalues --- 0.00686 0.01017 0.01234 0.01486 0.01555 Eigenvalues --- 0.01817 0.01909 0.01922 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02203 0.02222 0.02239 Eigenvalues --- 0.02246 0.02257 0.02269 0.02285 0.02444 Eigenvalues --- 0.02483 0.02513 0.02789 0.03404 0.04066 Eigenvalues --- 0.04907 0.05176 0.05435 0.05631 0.05666 Eigenvalues --- 0.05682 0.05963 0.06253 0.06705 0.06926 Eigenvalues --- 0.07845 0.08542 0.08786 0.09221 0.12502 Eigenvalues --- 0.14158 0.14852 0.15604 0.15978 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16010 0.16027 Eigenvalues --- 0.16061 0.16111 0.16214 0.16348 0.17226 Eigenvalues --- 0.17796 0.20375 0.20913 0.21757 0.22052 Eigenvalues --- 0.22508 0.22797 0.23204 0.23951 0.24244 Eigenvalues --- 0.24490 0.24795 0.24985 0.25007 0.25251 Eigenvalues --- 0.25410 0.25847 0.26174 0.26551 0.27476 Eigenvalues --- 0.28102 0.28734 0.31009 0.32165 0.32488 Eigenvalues --- 0.33139 0.33806 0.34234 0.34453 0.34461 Eigenvalues --- 0.34574 0.34679 0.34919 0.35273 0.35339 Eigenvalues --- 0.35381 0.35404 0.35466 0.35546 0.35561 Eigenvalues --- 0.35706 0.35920 0.35983 0.36262 0.36351 Eigenvalues --- 0.37429 0.41323 0.42108 0.42286 0.42389 Eigenvalues --- 0.43448 0.44662 0.45040 0.45811 0.46018 Eigenvalues --- 0.46587 0.46809 0.47260 0.47488 0.47849 Eigenvalues --- 0.49174 0.49383 0.49708 0.49732 0.52535 Eigenvalues --- 0.53393 0.53928 0.55461 0.56682 0.61547 Eigenvalues --- 0.63325 0.66914 1.26537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.40574625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64058 0.35942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 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-0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 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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 0.000015 0.000004 NO Predicted change in Energy=-7.353389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633116 2.627138 2 9 0 -3.562616 -1.017888 1.751500 3 9 0 -6.953653 -0.906181 -1.480706 4 8 0 -0.769904 0.275562 -1.203626 5 7 0 -2.138749 1.986179 0.763999 6 7 0 1.556315 -1.068444 0.257635 7 7 0 -1.855260 2.696687 -0.349358 8 7 0 -3.726391 3.486125 0.631545 9 7 0 8.613573 0.928087 -1.745836 10 6 0 -1.497814 -0.216162 -0.101789 11 6 0 -0.873092 -1.582561 0.305070 12 6 0 -1.381776 0.793727 1.068045 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802277 -2.536242 -0.888872 15 6 0 0.489298 -1.406000 0.914281 16 6 0 -3.934333 -0.803307 0.467787 17 6 0 -3.417789 -0.208294 -1.772192 18 6 0 2.655891 -0.964234 1.077972 19 6 0 -5.274495 -0.973797 0.158912 20 6 0 -4.752356 -0.368207 -2.134181 21 6 0 -3.260879 2.458873 1.325306 22 6 0 2.411825 -1.233725 2.402342 23 6 0 -5.660371 -0.748565 -1.155950 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836152 3.584628 -0.383362 26 6 0 5.139553 -0.645119 1.221764 27 6 0 3.982850 -0.109162 -0.832843 28 6 0 6.342449 -0.258820 0.652502 29 6 0 5.180366 0.278296 -1.413948 30 6 0 6.367815 0.206430 -0.671254 31 6 0 7.605536 0.603993 -1.263518 32 1 0 -1.531103 -2.008902 1.069147 33 1 0 -0.331257 1.063732 1.198450 34 1 0 -1.765295 0.383510 2.000840 35 1 0 -0.133750 -2.135236 -1.652111 36 1 0 -1.794006 -2.674812 -1.327442 37 1 0 -0.424509 -3.511284 -0.570400 38 1 0 -0.985365 1.225228 -1.278094 39 1 0 -2.686363 0.082966 -2.517840 40 1 0 -5.988726 -1.269229 0.918741 41 1 0 -5.088818 -0.202968 -3.151953 42 1 0 -3.686958 2.035993 2.224022 43 1 0 3.095116 -1.209373 3.239906 44 1 0 -2.900662 4.328061 -1.165775 45 1 0 5.137211 -1.017648 2.241108 46 1 0 3.057378 -0.055805 -1.396105 47 1 0 7.264102 -0.319615 1.222222 48 1 0 5.204005 0.638207 -2.437600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545741 4.266734 6.301749 0.000000 5 N 4.998347 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820853 7 N 5.869877 4.596383 6.344621 2.787404 1.350834 8 N 7.094536 4.644056 5.845441 4.734595 2.188148 9 N 9.345255 12.817089 15.677160 9.421753 11.091946 10 C 3.815813 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593751 2.916355 6.358588 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110528 6.391150 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255106 9.944523 4.298704 5.638447 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883935 3.515758 5.730085 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040273 5.810307 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623688 11.078774 5.079777 6.603565 25 C 7.016613 5.125284 6.190747 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453825 7.752868 27 C 4.966829 8.027371 10.984629 4.782694 6.664408 28 C 6.077177 9.994714 13.481691 7.369962 8.774005 29 C 6.285541 9.388285 12.191877 5.953986 7.824945 30 C 6.759533 10.294764 13.392335 7.157879 8.808467 31 C 8.184087 11.681116 14.638914 8.382091 10.048501 32 H 2.797450 2.361093 6.092766 3.311147 4.052532 33 H 3.241728 3.883386 7.410436 2.565851 2.075255 34 H 3.293173 2.292695 6.379931 3.357240 2.058589 35 H 4.400684 4.958847 6.931885 2.533333 5.181088 36 H 4.822418 3.918324 5.456510 3.125511 5.120332 37 H 3.893453 4.632058 7.088367 3.854929 5.911120 38 H 5.145228 4.566424 6.340695 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780645 3.092721 5.749148 4.832918 2.128638 43 H 2.449417 6.824766 11.106479 6.073581 6.613245 44 H 7.958334 6.125998 6.627459 4.578680 3.128731 45 H 4.435366 8.713593 12.651218 6.959352 8.009020 46 H 4.893291 7.393061 10.047439 3.846419 5.986274 47 H 6.780830 10.862115 14.484282 8.413336 9.692278 48 H 7.109438 9.856209 12.292657 6.110793 8.123010 6 7 8 9 10 6 N 0.000000 7 N 5.116981 0.000000 8 N 6.985048 2.255330 0.000000 9 N 7.602954 10.708621 12.824594 0.000000 10 C 3.191125 2.945122 4.383066 10.307878 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571670 2.419602 3.596771 10.384748 1.549791 13 C 4.631379 3.311416 4.125773 11.733302 1.531780 14 C 3.005306 5.365016 6.865204 10.069468 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152135 4.297591 12.858763 2.570172 17 C 5.440751 3.592335 4.418362 12.084938 2.544919 18 C 1.375819 5.982482 7.793492 6.859209 4.382318 19 C 6.832180 5.042020 4.744567 14.146507 3.860738 20 C 6.783100 4.579556 4.853629 13.434256 3.840023 21 C 6.065250 2.199277 1.324105 12.360333 3.507251 22 C 2.314948 6.420903 7.942947 7.768043 4.753039 23 C 7.360782 5.196078 4.986785 14.384179 4.326846 24 C 2.448970 6.709134 8.678071 5.391744 5.484666 25 C 6.430842 1.323535 1.353612 11.832572 4.039361 26 C 3.734748 7.909709 9.799006 4.832229 6.781625 27 C 2.827974 6.495389 8.631508 4.832498 5.530241 28 C 4.870163 8.771612 10.742746 3.509812 7.876579 29 C 4.212082 7.515450 9.685274 3.509885 6.823806 30 C 5.063464 8.597904 10.693301 2.592093 7.897531 31 C 6.457866 9.732508 11.845275 1.163531 9.213754 32 H 3.327937 4.925423 5.933473 10.929981 2.141521 33 H 2.999039 2.717505 4.209075 9.417919 2.165549 34 H 4.022441 3.298834 3.917536 11.047853 2.202771 35 H 2.764326 5.292282 7.051373 9.268678 2.819046 36 H 4.039497 5.460165 6.747509 11.021507 2.763135 37 H 3.252196 6.374544 7.830124 10.137879 3.497058 38 H 3.752270 1.945369 4.033807 9.614920 1.929741 39 H 5.198974 3.496368 4.752029 11.357763 2.709138 40 H 7.576610 5.867036 5.273901 15.005176 4.724269 41 H 7.518786 5.168988 5.457148 13.820708 4.711580 42 H 6.402821 3.227060 2.154165 12.972675 3.908190 43 H 3.358825 7.255780 8.682409 7.738199 5.766143 44 H 7.142339 2.102566 2.149661 12.019729 4.873398 45 H 4.093843 8.330752 10.071648 5.636196 7.082026 46 H 2.452240 5.727643 7.916827 5.653465 4.738221 47 H 5.836951 9.732970 11.645750 3.491018 8.861991 48 H 4.845884 7.644038 9.863177 3.491092 7.148450 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486770 17 C 3.560773 3.635429 1.395885 3.611163 4.890498 18 C 3.665164 4.403780 5.861125 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851786 5.829125 20 C 4.740600 4.792197 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402002 5.991535 5.400928 22 C 3.912917 4.503590 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527324 6.982493 5.318024 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153944 6.679943 8.288188 6.583045 4.722114 27 C 5.200570 5.762621 6.971118 5.365752 4.115718 28 C 7.344183 7.806676 9.382509 7.655690 5.970253 29 C 6.562176 7.034747 8.236540 6.632446 5.501238 30 C 7.522262 7.964059 9.362695 7.679832 6.298477 31 C 8.895427 9.286763 10.656460 8.982915 7.708679 32 H 1.094787 2.806605 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861094 4.219335 3.076711 35 H 2.163939 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623756 5.704730 3.426533 5.379604 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568110 43 H 4.949668 5.363950 7.153193 5.830699 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978390 45 H 6.339646 6.866902 8.569955 6.883343 4.849162 46 H 4.546820 5.147798 6.111173 4.615927 3.708901 47 H 8.285537 8.718630 10.374657 8.627666 6.868262 48 H 7.027457 7.462321 8.476185 6.967862 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090587 6.840103 4.147089 4.710088 22 C 6.648420 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709655 1.467740 9.232263 9.085485 25 C 4.602655 4.080859 7.279436 5.197963 4.728859 26 C 9.106532 9.076492 2.508205 10.473304 10.449350 27 C 8.053277 7.460674 2.478545 9.350381 8.835406 28 C 10.292853 10.057034 3.777479 11.649387 11.439941 29 C 9.369553 8.619360 3.758526 10.646396 9.979762 30 C 10.413992 9.856069 4.267157 11.731389 11.230697 31 C 11.753574 11.064911 5.695692 13.054039 12.426613 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468719 3.612508 5.446813 5.718653 34 H 2.909212 4.161339 4.713278 4.189208 5.156162 35 H 4.551092 3.809519 4.075132 5.572792 4.968531 36 H 3.362496 2.986332 5.339819 4.149278 3.837068 37 H 4.553003 4.616684 4.323593 5.522056 5.572666 38 H 3.982395 2.866323 4.858347 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347713 4.591188 7.109607 3.980426 5.090106 43 H 7.567212 8.278963 2.219678 8.921795 9.548360 44 H 5.483424 4.605832 7.994878 5.958153 5.140186 45 H 9.245729 9.484179 2.740928 10.617960 10.833672 46 H 7.274398 6.487871 2.665989 8.525309 7.850750 47 H 11.234237 11.094219 4.655314 12.600595 12.476500 48 H 9.696827 8.688766 4.628169 10.915099 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859911 2.536360 9.745297 0.000000 25 C 2.089800 7.649702 5.229691 8.000090 0.000000 26 C 8.956158 3.029971 11.059050 1.403609 9.169464 27 C 7.982733 3.768181 9.669796 1.403615 7.768199 28 C 10.003121 4.411596 12.148170 2.425137 10.004590 29 C 9.138547 4.951272 10.892317 2.425992 8.732611 30 C 10.088187 5.212571 12.075769 2.799652 9.808574 31 C 11.323497 6.617430 13.335115 4.228213 10.894389 32 H 4.797787 4.233792 4.856991 5.688928 5.924568 33 H 3.247338 3.775203 6.101400 4.630886 3.889929 34 H 2.645798 4.497220 5.139897 5.981294 4.132591 35 H 6.304744 4.871475 5.719490 4.864050 6.452096 36 H 5.961838 5.803192 4.323033 6.375247 6.415446 37 H 6.876153 4.697794 5.948927 5.370463 7.496865 38 H 3.671177 5.579691 5.076068 5.536370 3.129334 39 H 4.554644 7.206483 3.375042 7.309910 4.103666 40 H 4.637369 8.530627 2.164082 9.965341 5.932464 41 H 5.520200 9.390011 2.146713 9.746080 5.204371 42 H 1.080769 6.922283 4.803368 8.247430 3.149698 43 H 7.584221 1.081200 9.807877 2.945859 8.443368 44 H 3.135141 8.478646 5.778255 8.578744 1.081214 45 H 9.135251 2.738688 11.322552 2.164548 9.573051 46 H 7.324620 4.028950 8.748527 2.148134 7.000864 47 H 10.886039 5.076699 13.148449 3.409854 10.946970 48 H 9.440792 5.892829 11.027258 3.411061 8.805987 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076459 7.512712 8.386274 33 H 5.731533 4.910534 6.825361 6.149757 7.007733 34 H 7.024384 6.427570 8.244156 7.740417 8.562647 35 H 6.187677 4.660748 7.125541 5.841377 6.979673 36 H 7.661093 6.340288 8.715451 7.574311 8.680291 37 H 6.510419 5.573879 7.606953 6.818146 7.743851 38 H 6.874744 5.163526 7.721816 6.239501 7.448185 39 H 8.704006 6.881463 9.575351 7.946204 9.241389 40 H 11.149885 10.190492 12.375366 11.514551 12.545507 41 H 11.133036 9.363879 12.047857 10.426333 11.729276 42 H 9.279018 8.530655 10.407922 9.744421 10.622070 43 H 2.927627 4.311127 4.259504 5.312229 5.292657 44 H 9.750791 8.196495 10.477629 9.042411 10.155641 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322579 3.301125 0.000000 34 H 9.925580 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501237 4.743044 4.520134 1.775669 37 H 9.049727 2.483912 4.905945 4.855760 1.774302 38 H 8.613346 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310105 4.507687 4.621381 3.490808 40 H 13.895150 4.521077 6.126002 4.662602 6.452906 41 H 12.859394 5.808306 6.570001 6.159629 5.525928 42 H 11.905208 4.726798 3.641129 2.544267 6.711844 43 H 6.626689 5.172364 4.590706 5.262714 5.934192 44 H 11.147127 6.857672 4.779880 5.184206 7.047449 45 H 4.583094 6.842696 5.943350 7.047379 6.647495 46 H 4.597680 5.562932 4.412247 5.915269 3.817443 47 H 2.673675 8.957273 7.720342 9.090140 8.141651 48 H 2.673386 8.041525 6.636343 8.266545 6.066350 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133478 4.671953 2.394813 0.000000 40 H 4.961519 6.181008 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731746 2.501129 4.303173 42 H 6.195792 7.016028 4.496750 5.225013 4.233957 43 H 6.849211 5.674944 6.556670 8.261191 9.375904 44 H 7.091618 8.242642 3.648089 4.460363 6.723913 45 H 7.970100 6.712341 7.409534 9.223191 11.207070 46 H 5.513604 4.974501 4.242492 5.853897 9.416098 47 H 9.700363 8.515573 8.757387 10.637758 13.290271 48 H 7.821809 7.237740 6.324345 7.910287 11.839787 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432904 7.586893 0.000000 44 H 5.409543 4.166842 9.274835 0.000000 45 H 11.589671 9.337610 2.281338 10.236740 0.000000 46 H 8.334576 7.935175 4.777525 7.400646 4.298856 47 H 13.105024 11.246252 4.716265 11.429166 2.459480 48 H 10.351815 10.135765 6.332064 8.995453 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933102652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390506008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2325 1780. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2267 83. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001230 -0.000001733 -0.000001436 2 9 0.000000841 -0.000001193 0.000001019 3 9 -0.000000657 0.000000888 0.000002683 4 8 -0.000000573 0.000000764 0.000000536 5 7 0.000000370 -0.000000579 0.000002315 6 7 0.000000184 -0.000000150 -0.000001393 7 7 -0.000000184 0.000000205 0.000002637 8 7 0.000000282 -0.000000428 0.000004022 9 7 -0.000000844 0.000001211 -0.000003361 10 6 0.000000006 0.000000015 0.000000616 11 6 0.000000171 -0.000000189 -0.000000585 12 6 0.000000488 -0.000000721 0.000001186 13 6 -0.000000179 0.000000278 0.000001121 14 6 -0.000000364 0.000000550 -0.000001278 15 6 0.000000431 -0.000000631 -0.000001076 16 6 0.000000208 -0.000000377 0.000001384 17 6 -0.000000845 0.000001114 0.000001457 18 6 0.000000503 -0.000000697 -0.000001875 19 6 0.000000093 -0.000000167 0.000001842 20 6 -0.000000988 0.000001326 0.000002016 21 6 0.000000605 -0.000000902 0.000003163 22 6 0.000001166 -0.000001558 -0.000001903 23 6 -0.000000526 0.000000696 0.000002138 24 6 0.000000266 -0.000000298 -0.000002181 25 6 -0.000000235 0.000000185 0.000003735 26 6 0.000000528 -0.000000774 -0.000002806 27 6 -0.000000407 0.000000559 -0.000001846 28 6 0.000000304 -0.000000431 -0.000002963 29 6 -0.000000764 0.000000973 -0.000002259 30 6 -0.000000375 0.000000476 -0.000002777 31 6 -0.000000372 0.000000956 -0.000003220 32 1 0.000000523 -0.000000732 -0.000000573 33 1 0.000000557 -0.000000800 0.000000881 34 1 0.000000933 -0.000001351 0.000001098 35 1 -0.000000744 0.000001064 -0.000001302 36 1 -0.000000586 0.000000837 -0.000000891 37 1 -0.000000220 0.000000353 -0.000002071 38 1 -0.000000588 0.000000821 0.000001296 39 1 -0.000001150 0.000001605 0.000001337 40 1 0.000000450 -0.000000675 0.000001986 41 1 -0.000001453 0.000001996 0.000002269 42 1 0.000001017 -0.000001511 0.000003094 43 1 0.000001535 -0.000002102 -0.000002210 44 1 -0.000000570 0.000000712 0.000004213 45 1 0.000001068 -0.000001441 -0.000003043 46 1 -0.000000629 0.000000943 -0.000001428 47 1 0.000000611 -0.000000744 -0.000003576 48 1 -0.000001114 0.000001657 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000024 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 18 19 109 DE= 5.55D-11 DEPred=-7.35D-12 R=-7.54D+00 Trust test=-7.54D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00153 0.00273 0.00313 0.00381 0.00644 Eigenvalues --- 0.00688 0.01016 0.01204 0.01484 0.01552 Eigenvalues --- 0.01821 0.01911 0.01922 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02178 Eigenvalues --- 0.02184 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02256 0.02269 0.02283 0.02444 Eigenvalues --- 0.02481 0.02513 0.02787 0.03408 0.04059 Eigenvalues --- 0.04905 0.05152 0.05411 0.05629 0.05664 Eigenvalues --- 0.05682 0.05956 0.06245 0.06699 0.06944 Eigenvalues --- 0.07846 0.08584 0.08789 0.09213 0.12368 Eigenvalues --- 0.13926 0.14841 0.15585 0.15974 0.16000 Eigenvalues --- 0.16002 0.16004 0.16008 0.16010 0.16028 Eigenvalues --- 0.16057 0.16110 0.16201 0.16350 0.17208 Eigenvalues --- 0.17786 0.20370 0.20930 0.21746 0.22032 Eigenvalues --- 0.22498 0.22800 0.23144 0.23915 0.24243 Eigenvalues --- 0.24454 0.24799 0.24978 0.25006 0.25257 Eigenvalues --- 0.25412 0.25861 0.26184 0.26460 0.27489 Eigenvalues --- 0.28097 0.28736 0.31020 0.32163 0.32482 Eigenvalues --- 0.33135 0.33802 0.34223 0.34453 0.34462 Eigenvalues --- 0.34567 0.34658 0.34915 0.35270 0.35339 Eigenvalues --- 0.35375 0.35404 0.35465 0.35548 0.35566 Eigenvalues --- 0.35697 0.35912 0.35977 0.36253 0.36354 Eigenvalues --- 0.37430 0.41235 0.41893 0.42204 0.42356 Eigenvalues --- 0.43452 0.44514 0.45023 0.45788 0.46058 Eigenvalues --- 0.46586 0.46795 0.47193 0.47480 0.47860 Eigenvalues --- 0.49176 0.49362 0.49681 0.49684 0.52540 Eigenvalues --- 0.53329 0.53897 0.55257 0.56611 0.61522 Eigenvalues --- 0.63289 0.66749 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.01626896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53087197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 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R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.766156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633134 2.627137 2 9 0 -3.562612 -1.017872 1.751508 3 9 0 -6.953661 -0.906174 -1.480686 4 8 0 -0.769905 0.275541 -1.203639 5 7 0 -2.138733 1.986179 0.763980 6 7 0 1.556311 -1.068449 0.257636 7 7 0 -1.855246 2.696677 -0.349384 8 7 0 -3.726365 3.486137 0.631524 9 7 0 8.613561 0.928130 -1.745818 10 6 0 -1.497813 -0.216171 -0.101795 11 6 0 -0.873095 -1.582570 0.305071 12 6 0 -1.381765 0.793726 1.068031 13 6 0 -2.971744 -0.418645 -0.466322 14 6 0 -0.802283 -2.536258 -0.888864 15 6 0 0.489295 -1.406010 0.914282 16 6 0 -3.934332 -0.803300 0.467795 17 6 0 -3.417794 -0.208308 -1.772191 18 6 0 2.655887 -0.964243 1.077973 19 6 0 -5.274497 -0.973785 0.158926 20 6 0 -4.752363 -0.368216 -2.134173 21 6 0 -3.260856 2.458887 1.325290 22 6 0 2.411824 -1.233740 2.402342 23 6 0 -5.660376 -0.748562 -1.155936 24 6 0 3.943018 -0.572129 0.491626 25 6 0 -2.836132 3.584625 -0.383389 26 6 0 5.139554 -0.645157 1.221754 27 6 0 3.982837 -0.109115 -0.832824 28 6 0 6.342448 -0.258848 0.652496 29 6 0 5.180351 0.278355 -1.413924 30 6 0 6.367806 0.206451 -0.671243 31 6 0 7.605526 0.604027 -1.263504 32 1 0 -1.531108 -2.008904 1.069151 33 1 0 -0.331244 1.063726 1.198430 34 1 0 -1.765283 0.383518 2.000830 35 1 0 -0.133754 -2.135260 -1.652106 36 1 0 -1.794013 -2.674825 -1.327435 37 1 0 -0.424521 -3.511300 -0.570387 38 1 0 -0.985361 1.225208 -1.278112 39 1 0 -2.686370 0.082943 -2.517844 40 1 0 -5.988726 -1.269208 0.918760 41 1 0 -5.088828 -0.202984 -3.151945 42 1 0 -3.686932 2.036016 2.224013 43 1 0 3.095116 -1.209389 3.239905 44 1 0 -2.900641 4.328053 -1.165808 45 1 0 5.137216 -1.017727 2.241083 46 1 0 3.057360 -0.055729 -1.396076 47 1 0 7.264105 -0.319673 1.222205 48 1 0 5.203984 0.638304 -2.437564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545751 4.266735 6.301749 0.000000 5 N 4.998358 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332690 8.687216 3.058254 4.820839 7 N 5.869890 4.596382 6.344621 2.787403 1.350834 8 N 7.094545 4.644058 5.845448 4.734596 2.188148 9 N 9.345253 12.817075 15.677160 9.421744 11.091906 10 C 3.815819 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593761 2.916354 6.358587 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952733 4.110532 6.391156 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983084 4.293725 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255098 9.944522 4.298706 5.638436 19 C 6.554622 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883944 3.515760 5.730091 4.167412 1.340777 22 C 1.712540 6.013657 10.143840 5.040280 5.810308 23 C 7.505851 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623678 11.078773 5.079775 6.603545 25 C 7.016625 5.125285 6.190750 3.986495 2.087547 26 C 4.702805 8.726239 12.394238 6.453830 7.752867 27 C 4.966827 8.027354 10.984626 4.782680 6.664358 28 C 6.077176 9.994706 13.481691 7.369964 8.773996 29 C 6.285540 9.388268 12.191874 5.953972 7.824891 30 C 6.759531 10.294751 13.392334 7.157873 8.808434 31 C 8.184085 11.681102 14.638913 8.382084 10.048464 32 H 2.797448 2.361094 6.092762 3.311147 4.052533 33 H 3.241742 3.883386 7.410436 2.565852 2.075255 34 H 3.293180 2.292694 6.379930 3.357240 2.058589 35 H 4.400679 4.958852 6.931895 2.533332 5.181088 36 H 4.822414 3.918332 5.456517 3.125505 5.120333 37 H 3.893443 4.632062 7.088370 3.854928 5.911120 38 H 5.145239 4.566424 6.340696 0.976644 2.465661 39 H 6.426917 4.495215 4.501535 2.331751 3.833090 40 H 6.972798 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369355 42 H 5.780652 3.092725 5.749155 4.832920 2.128638 43 H 2.449417 6.824760 11.106477 6.073589 6.613247 44 H 7.958346 6.125998 6.627461 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959363 8.009040 46 H 4.893289 7.393040 10.047435 3.846392 5.986202 47 H 6.780830 10.862111 14.484284 8.413342 9.692280 48 H 7.109436 9.856189 12.292655 6.110771 8.122940 6 7 8 9 10 6 N 0.000000 7 N 5.116969 0.000000 8 N 6.985035 2.255330 0.000000 9 N 7.602955 10.708581 12.824544 0.000000 10 C 3.191119 2.945122 4.383068 10.307866 0.000000 11 C 2.483664 4.439018 5.825762 10.025288 1.556553 12 C 3.571657 2.419602 3.596771 10.384718 1.549791 13 C 4.631376 3.311416 4.125777 11.733295 1.531780 14 C 3.005311 5.365014 6.865207 10.069482 2.546771 15 C 1.297557 4.891397 6.464120 8.861605 2.529175 16 C 5.501058 4.152135 4.297595 12.858754 2.570172 17 C 5.440750 3.592335 4.418369 12.084936 2.544919 18 C 1.375819 5.982474 7.793480 6.859209 4.382315 19 C 6.832177 5.042019 4.744572 14.146501 3.860738 20 C 6.783100 4.579556 4.853637 13.434257 3.840023 21 C 6.065236 2.199277 1.324105 12.360288 3.507254 22 C 2.314948 6.420908 7.942946 7.768041 4.753041 23 C 7.360781 5.196078 4.986792 14.384177 4.326846 24 C 2.448970 6.709117 8.678048 5.391744 5.484660 25 C 6.430830 1.323535 1.353612 11.832525 4.039362 26 C 3.734746 7.909713 9.799004 4.832230 6.781625 27 C 2.827977 6.495336 8.631451 4.832498 5.530225 28 C 4.870161 8.771606 10.742734 3.509812 7.876576 29 C 4.212085 7.515394 9.685211 3.509885 6.823790 30 C 5.063464 8.597872 10.693261 2.592093 7.897521 31 C 6.457866 9.732471 11.845229 1.163531 9.213743 32 H 3.327938 4.925423 5.933476 10.929983 2.141521 33 H 2.999021 2.717506 4.209074 9.417883 2.165549 34 H 4.022428 3.298834 3.917536 11.047823 2.202771 35 H 2.764330 5.292280 7.051377 9.268692 2.819046 36 H 4.039501 5.460162 6.747515 11.021521 2.763134 37 H 3.252205 6.374543 7.830127 10.137904 3.497058 38 H 3.752264 1.945368 4.033808 9.614900 1.929741 39 H 5.198974 3.496368 4.752035 11.357764 2.709138 40 H 7.576607 5.867034 5.273906 15.005168 4.724270 41 H 7.518787 5.168988 5.457157 13.820712 4.711580 42 H 6.402807 3.227060 2.154165 12.972629 3.908193 43 H 3.358825 7.255785 8.682408 7.738194 5.766145 44 H 7.142328 2.102566 2.149662 12.019681 4.873399 45 H 4.093838 8.330776 10.071670 5.636197 7.082032 46 H 2.452247 5.727565 7.916748 5.653465 4.738196 47 H 5.836949 9.732976 11.645752 3.491018 8.861992 48 H 4.845888 7.643960 9.863092 3.491092 7.148428 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060946 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827976 4.486769 17 C 3.560773 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403770 5.861122 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851792 5.829123 20 C 4.740599 4.792197 2.440261 4.674861 6.151835 21 C 4.803709 2.523871 3.402007 5.991538 5.400925 22 C 3.912917 4.503590 6.154382 4.781116 2.437235 23 C 5.074265 5.062726 2.795202 5.183460 6.522001 24 C 4.924504 5.527307 6.982489 5.318030 3.578016 25 C 5.570224 3.465678 4.006425 6.469718 6.135867 26 C 6.153942 6.679942 8.288188 6.583039 4.722112 27 C 5.200573 5.762580 6.971107 5.365775 4.115720 28 C 7.344182 7.806667 9.382508 7.655689 5.970252 29 C 6.562179 7.034706 8.236529 6.632469 5.501239 30 C 7.522263 7.964033 9.362689 7.679843 6.298477 31 C 8.895429 9.286735 10.656453 8.982928 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745377 1.088793 2.861093 4.219336 3.076706 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745763 3.881456 2.131143 3.614356 4.907272 40 H 5.161830 5.049957 3.426965 5.636676 6.479467 41 H 5.623755 5.704730 3.426533 5.379607 7.006921 42 H 4.969323 2.862406 3.711436 6.238341 5.568107 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339640 6.866916 8.569958 6.883325 4.849158 46 H 4.546826 5.147741 6.111158 4.615965 3.708904 47 H 8.285534 8.718630 10.374658 8.627658 6.868260 48 H 7.027462 7.462269 8.476171 6.967895 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751627 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439583 4.090593 6.840090 4.147094 4.710095 22 C 6.648417 7.243112 1.373371 8.011243 8.523771 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232258 9.085486 25 C 4.602657 4.080863 7.279427 5.197965 4.728863 26 C 9.106529 9.076494 2.508204 10.473302 10.449352 27 C 8.053265 7.460670 2.478545 9.350372 8.835404 28 C 10.292850 10.057036 3.777478 11.649384 11.439943 29 C 9.369541 8.619356 3.758526 10.646387 9.979760 30 C 10.413984 9.856068 4.267156 11.731383 11.230697 31 C 11.753565 11.064910 5.695692 13.054033 12.426614 32 H 2.755104 3.856806 4.315359 3.989102 4.830075 33 H 4.123331 4.468719 3.612495 5.446812 5.718653 34 H 2.909210 4.161338 4.713266 4.189207 5.156161 35 H 4.551098 3.809525 4.075132 5.572800 4.968539 36 H 3.362503 2.986333 5.339821 4.149286 3.837070 37 H 4.553006 4.616685 4.323598 5.522060 5.572668 38 H 3.982395 2.866324 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347719 4.591195 7.109593 3.980433 5.090114 43 H 7.567208 8.278965 2.219677 8.921791 9.548361 44 H 5.483426 4.605835 7.994870 5.958154 5.140190 45 H 9.245730 9.484183 2.740927 10.617960 10.833674 46 H 7.274383 6.487863 2.665989 8.525298 7.850746 47 H 11.234235 11.094223 4.655314 12.600594 12.476504 48 H 9.696812 8.688759 4.628169 10.915089 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711890 8.834996 0.000000 24 C 7.859889 2.536359 9.745295 0.000000 25 C 2.089800 7.649704 5.229694 8.000070 0.000000 26 C 8.956154 3.029972 11.059050 1.403609 9.169466 27 C 7.982680 3.768177 9.669791 1.403615 7.768143 28 C 10.003109 4.411596 12.148170 2.425137 10.004582 29 C 9.138490 4.951269 10.892313 2.425992 8.732550 30 C 10.088149 5.212569 12.075767 2.799652 9.808537 31 C 11.323455 6.617428 13.335113 4.228213 10.894346 32 H 4.797790 4.233791 4.856988 5.688929 5.924570 33 H 3.247337 3.775205 6.101400 4.630865 3.889929 34 H 2.645798 4.497217 5.139896 5.981276 4.132591 35 H 6.304747 4.871473 5.719499 4.864055 6.452098 36 H 5.961844 5.803190 4.323039 6.375252 6.415447 37 H 6.876156 4.697792 5.948931 5.370474 7.496866 38 H 3.671177 5.579698 5.076068 5.536363 3.129334 39 H 4.554649 7.206487 3.375042 7.309912 4.103670 40 H 4.637373 8.530622 2.164082 9.965335 5.932465 41 H 5.520206 9.390013 2.146713 9.746083 5.204376 42 H 1.080769 6.922278 4.803375 8.247407 3.149698 43 H 7.584219 1.081200 9.807876 2.945857 8.443372 44 H 3.135141 8.478650 5.778257 8.578725 1.081214 45 H 9.135269 2.738691 11.322552 2.164547 9.573075 46 H 7.324547 4.028946 8.748521 2.148134 7.000783 47 H 10.886039 5.076700 13.148450 3.409854 10.946975 48 H 9.440716 5.892826 11.027253 3.411061 8.805902 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134354 8.076458 7.512715 8.386275 33 H 5.731532 4.910483 6.825350 6.149706 7.007701 34 H 7.024380 6.427532 8.244146 7.740378 8.562621 35 H 6.187669 4.660773 7.125538 5.841402 6.979684 36 H 7.661087 6.340308 8.715449 7.574332 8.680301 37 H 6.510412 5.573916 7.606954 6.818184 7.743872 38 H 6.874749 5.163496 7.721817 6.239470 7.448169 39 H 8.704011 6.881461 9.575355 7.946202 9.241390 40 H 11.149882 10.190483 12.375361 11.514541 12.545500 41 H 11.133039 9.363880 12.047861 10.426334 11.729279 42 H 9.279012 8.530604 10.407907 9.744366 10.622032 43 H 2.927629 4.311121 4.259504 5.312223 5.292653 44 H 9.750795 8.196438 10.477622 9.042347 10.155604 45 H 1.085285 3.406915 2.133563 3.878242 3.390370 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322545 3.301127 0.000000 34 H 9.925551 2.578089 1.778482 0.000000 35 H 8.218951 3.061666 4.289297 4.727586 0.000000 36 H 9.955214 2.501238 4.743042 4.520136 1.775669 37 H 9.049750 2.483911 4.905943 4.855760 1.774303 38 H 8.613328 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310102 4.507687 4.621380 3.490812 40 H 13.895142 4.521076 6.126002 4.662600 6.452914 41 H 12.859398 5.808302 6.570002 6.159629 5.525936 42 H 11.905166 4.726802 3.641127 2.544267 6.711848 43 H 6.626685 5.172364 4.590709 5.262712 5.934189 44 H 11.147082 6.857673 4.779880 5.184206 7.047450 45 H 4.583095 6.842690 5.943368 7.047390 6.647475 46 H 4.597680 5.562938 4.412174 5.915218 3.817487 47 H 2.673675 8.957271 7.720343 9.090137 8.141642 48 H 2.673386 8.041531 6.636278 8.266496 6.066387 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821818 0.000000 39 H 3.133474 4.671952 2.394814 0.000000 40 H 4.961530 6.181013 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731747 2.501129 4.303173 42 H 6.195801 7.016033 4.496751 5.225019 4.233963 43 H 6.849210 5.674941 6.556678 8.261196 9.375899 44 H 7.091618 8.242642 3.648089 4.460367 6.723914 45 H 7.970083 6.712316 7.409551 9.223196 11.207068 46 H 5.513637 4.974559 4.242442 5.853890 9.416086 47 H 9.700356 8.515565 8.757394 10.637764 13.290269 48 H 7.821839 7.237792 6.324301 7.910282 11.839775 41 42 43 44 45 41 H 0.000000 42 H 5.989938 0.000000 43 H 10.432907 7.586888 0.000000 44 H 5.409547 4.166842 9.274840 0.000000 45 H 11.589674 9.337624 2.281349 10.236767 0.000000 46 H 8.334575 7.935107 4.777517 7.400563 4.298856 47 H 13.105029 11.246249 4.716267 11.429174 2.459481 48 H 10.351816 10.135694 6.332056 8.995363 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937527002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394930386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2456 923. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001289 -0.000001731 -0.000001325 2 9 0.000000831 -0.000001202 0.000001021 3 9 -0.000000707 0.000000883 0.000002651 4 8 -0.000000530 0.000000779 0.000000598 5 7 0.000000294 -0.000000468 0.000002351 6 7 0.000000091 -0.000000180 -0.000001390 7 7 -0.000000192 0.000000181 0.000002709 8 7 0.000000218 -0.000000489 0.000004085 9 7 -0.000000821 0.000001205 -0.000003375 10 6 -0.000000110 0.000000082 0.000000555 11 6 0.000000166 -0.000000283 -0.000000635 12 6 0.000000505 -0.000000741 0.000001198 13 6 -0.000000238 0.000000226 0.000001176 14 6 -0.000000396 0.000000588 -0.000001226 15 6 0.000000475 -0.000000585 -0.000001208 16 6 0.000000293 -0.000000331 0.000001253 17 6 -0.000000768 0.000001113 0.000001521 18 6 0.000000569 -0.000000690 -0.000001790 19 6 0.000000081 -0.000000179 0.000001846 20 6 -0.000000963 0.000001353 0.000001967 21 6 0.000000635 -0.000000959 0.000003140 22 6 0.000001097 -0.000001570 -0.000001930 23 6 -0.000000503 0.000000666 0.000002243 24 6 0.000000199 -0.000000298 -0.000002190 25 6 -0.000000125 0.000000224 0.000003624 26 6 0.000000610 -0.000000743 -0.000002775 27 6 -0.000000349 0.000000554 -0.000001915 28 6 0.000000331 -0.000000342 -0.000003167 29 6 -0.000000602 0.000000957 -0.000002194 30 6 -0.000000311 0.000000476 -0.000002785 31 6 -0.000000627 0.000000882 -0.000003089 32 1 0.000000538 -0.000000726 -0.000000574 33 1 0.000000561 -0.000000814 0.000000875 34 1 0.000000954 -0.000001332 0.000001105 35 1 -0.000000732 0.000001068 -0.000001318 36 1 -0.000000576 0.000000837 -0.000000886 37 1 -0.000000219 0.000000350 -0.000002081 38 1 -0.000000604 0.000000799 0.000001280 39 1 -0.000001183 0.000001612 0.000001326 40 1 0.000000454 -0.000000679 0.000001989 41 1 -0.000001458 0.000002003 0.000002259 42 1 0.000001034 -0.000001508 0.000003064 43 1 0.000001516 -0.000002116 -0.000002202 44 1 -0.000000593 0.000000733 0.000004223 45 1 0.000001076 -0.000001412 -0.000003030 46 1 -0.000000642 0.000000923 -0.000001442 47 1 0.000000569 -0.000000735 -0.000003556 48 1 -0.000001136 0.000001618 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001454 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 0.000000024 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 18 19 110 DE= -5.50D-11 DEPred=-6.77D-12 R= 8.13D+00 Trust test= 8.13D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00128 0.00232 0.00367 0.00394 0.00647 Eigenvalues --- 0.00686 0.01017 0.01251 0.01484 0.01553 Eigenvalues --- 0.01818 0.01908 0.01921 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02184 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02443 Eigenvalues --- 0.02482 0.02512 0.02788 0.03407 0.04066 Eigenvalues --- 0.04907 0.05151 0.05423 0.05632 0.05663 Eigenvalues --- 0.05682 0.05959 0.06252 0.06703 0.06946 Eigenvalues --- 0.07848 0.08579 0.08794 0.09223 0.12463 Eigenvalues --- 0.14110 0.14865 0.15564 0.15976 0.16000 Eigenvalues --- 0.16002 0.16006 0.16008 0.16010 0.16027 Eigenvalues --- 0.16054 0.16110 0.16212 0.16346 0.17219 Eigenvalues --- 0.17794 0.20368 0.20938 0.21731 0.22024 Eigenvalues --- 0.22511 0.22791 0.23157 0.23918 0.24213 Eigenvalues --- 0.24468 0.24791 0.24979 0.25005 0.25253 Eigenvalues --- 0.25407 0.25861 0.26187 0.26459 0.27487 Eigenvalues --- 0.28093 0.28718 0.31019 0.32133 0.32505 Eigenvalues --- 0.33151 0.33756 0.34226 0.34452 0.34461 Eigenvalues --- 0.34566 0.34681 0.34918 0.35280 0.35340 Eigenvalues --- 0.35380 0.35408 0.35466 0.35540 0.35560 Eigenvalues --- 0.35709 0.35917 0.35982 0.36249 0.36356 Eigenvalues --- 0.37506 0.41255 0.41938 0.42185 0.42360 Eigenvalues --- 0.43463 0.44661 0.45018 0.45754 0.46072 Eigenvalues --- 0.46588 0.46801 0.47263 0.47492 0.47858 Eigenvalues --- 0.49140 0.49371 0.49661 0.49835 0.52555 Eigenvalues --- 0.53307 0.53840 0.55398 0.56652 0.61547 Eigenvalues --- 0.63325 0.66811 1.26431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.51607535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27933525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 -1.01168 D11 1.06826 -0.00000 0.00000 -0.00001 -0.00001 1.06825 D12 3.13611 -0.00000 0.00000 -0.00001 -0.00001 3.13610 D13 1.94710 -0.00000 0.00000 -0.00002 -0.00002 1.94708 D14 -2.25615 -0.00000 0.00000 -0.00002 -0.00002 -2.25617 D15 -0.18830 -0.00000 0.00000 -0.00002 -0.00002 -0.18832 D16 -0.02039 0.00000 0.00000 -0.00000 -0.00000 -0.02039 D17 3.12985 -0.00000 0.00000 -0.00000 -0.00000 3.12985 D18 -2.99381 0.00000 0.00000 0.00001 0.00001 -2.99380 D19 0.15643 -0.00000 0.00000 0.00001 0.00001 0.15644 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12686 -0.00000 0.00000 -0.00000 -0.00000 3.12686 D22 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D23 -3.12777 -0.00000 0.00000 -0.00001 -0.00001 -3.12777 D24 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 0.01769 -0.00000 0.00000 0.00000 0.00000 0.01769 D27 -3.13301 -0.00000 0.00000 -0.00000 -0.00000 -3.13301 D28 -0.00969 0.00000 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0.00000 3.13916 D101 -3.13171 -0.00000 0.00000 -0.00001 -0.00001 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00001 0.00001 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.970756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633089 2.627140 2 9 0 -3.562622 -1.017902 1.751491 3 9 0 -6.953643 -0.906189 -1.480732 4 8 0 -0.769902 0.275588 -1.203609 5 7 0 -2.138769 1.986178 0.764026 6 7 0 1.556321 -1.068439 0.257633 7 7 0 -1.855278 2.696701 -0.349322 8 7 0 -3.726432 3.486103 0.631567 9 7 0 8.613590 0.928029 -1.745859 10 6 0 -1.497815 -0.216149 -0.101780 11 6 0 -0.873087 -1.582549 0.305068 12 6 0 -1.381788 0.793730 1.068063 13 6 0 -2.971741 -0.418632 -0.466324 14 6 0 -0.802268 -2.536220 -0.888881 15 6 0 0.489302 -1.405987 0.914280 16 6 0 -3.934333 -0.803313 0.467778 17 6 0 -3.417781 -0.208278 -1.772194 18 6 0 2.655896 -0.964223 1.077971 19 6 0 -5.274493 -0.973809 0.158894 20 6 0 -4.752345 -0.368195 -2.134190 21 6 0 -3.260913 2.458851 1.325324 22 6 0 2.411827 -1.233702 2.402343 23 6 0 -5.660363 -0.748568 -1.155968 24 6 0 3.943030 -0.572128 0.491620 25 6 0 -2.836182 3.584628 -0.383329 26 6 0 5.139554 -0.645075 1.221776 27 6 0 3.982867 -0.109219 -0.832866 28 6 0 6.342452 -0.258791 0.652509 29 6 0 5.180384 0.278225 -1.413976 30 6 0 6.367827 0.206401 -0.671267 31 6 0 7.605551 0.603949 -1.263537 32 1 0 -1.531096 -2.008899 1.069141 33 1 0 -0.331271 1.063741 1.198473 34 1 0 -1.765307 0.383503 2.000854 35 1 0 -0.133745 -2.135205 -1.652119 36 1 0 -1.793997 -2.674793 -1.327450 37 1 0 -0.424494 -3.511263 -0.570418 38 1 0 -0.985369 1.225253 -1.278070 39 1 0 -2.686354 0.082993 -2.517835 40 1 0 -5.988726 -1.269252 0.918717 41 1 0 -5.088803 -0.202949 -3.151963 42 1 0 -3.686995 2.035956 2.224032 43 1 0 3.095116 -1.209348 3.239908 44 1 0 -2.900694 4.328068 -1.165736 45 1 0 5.137205 -1.017557 2.241136 46 1 0 3.057399 -0.055894 -1.396140 47 1 0 7.264099 -0.319552 1.222241 48 1 0 5.204030 0.638092 -2.437644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454819 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545728 4.266733 6.301750 0.000000 5 N 4.998330 3.467988 6.048779 2.944741 0.000000 6 N 2.562173 5.332705 8.687216 3.058259 4.820872 7 N 5.869859 4.596380 6.344622 2.787406 1.350834 8 N 7.094520 4.644041 5.845419 4.734590 2.188148 9 N 9.345257 12.817107 15.677161 9.421764 11.091999 10 C 3.815804 2.888052 5.669543 1.409145 2.451670 11 C 2.840294 3.105570 6.373358 2.395710 3.814238 12 C 3.593735 2.916353 6.358588 2.409018 1.444781 13 C 4.998338 2.372123 4.137907 2.423557 2.826786 14 C 3.952746 4.110524 6.391142 2.829553 4.997042 15 C 1.749197 4.155673 7.834750 2.983076 4.293730 16 C 5.234938 1.353564 3.594927 3.737805 3.330627 17 C 6.233194 3.618400 3.615846 2.751124 3.589418 18 C 2.536747 6.255115 9.944524 4.298701 5.638461 19 C 6.554626 2.338549 2.347870 4.869163 4.354362 20 C 7.394286 4.115346 2.358422 4.140084 4.557797 21 C 5.883921 3.515744 5.730070 4.167406 1.340777 22 C 1.712540 6.013669 10.143843 5.040262 5.810304 23 C 7.505853 3.595327 1.342716 4.996777 4.854569 24 C 3.975754 7.623700 11.078774 5.079778 6.603591 25 C 7.016596 5.125276 6.190736 3.986492 2.087547 26 C 4.702805 8.726251 12.394238 6.453819 7.752872 27 C 4.966831 8.027391 10.984631 4.782712 6.664471 28 C 6.077177 9.994723 13.481690 7.369959 8.774020 29 C 6.285543 9.388305 12.191879 5.954004 7.825011 30 C 6.759534 10.294780 13.392335 7.157887 8.808510 31 C 8.184089 11.681134 14.638915 8.382102 10.048550 32 H 2.797452 2.361095 6.092769 3.311146 4.052530 33 H 3.241709 3.883386 7.410436 2.565848 2.075255 34 H 3.293159 2.292697 6.379935 3.357239 2.058589 35 H 4.400692 4.958843 6.931872 2.533334 5.181088 36 H 4.822424 3.918316 5.456500 3.125517 5.120331 37 H 3.893467 4.632057 7.088361 3.854930 5.911120 38 H 5.145212 4.566423 6.340695 0.976644 2.465663 39 H 6.426907 4.495215 4.501535 2.331754 3.833090 40 H 6.972805 2.577337 2.611558 5.841825 5.044196 41 H 8.346994 5.199734 2.600997 4.762142 5.369353 42 H 5.780633 3.092703 5.749128 4.832912 2.128637 43 H 2.449415 6.824772 11.106480 6.073569 6.613239 44 H 7.958316 6.125990 6.627448 4.578679 3.128731 45 H 4.435367 8.713595 12.651218 6.959339 8.009000 46 H 4.893293 7.393085 10.047443 3.846450 5.986363 47 H 6.780830 10.862122 14.484281 8.413329 9.692280 48 H 7.109440 9.856234 12.292660 6.110819 8.123098 6 7 8 9 10 6 N 0.000000 7 N 5.116999 0.000000 8 N 6.985067 2.255330 0.000000 9 N 7.602954 10.708675 12.824665 0.000000 10 C 3.191132 2.945123 4.383058 10.307893 0.000000 11 C 2.483664 4.439021 5.825754 10.025286 1.556554 12 C 3.571688 2.419601 3.596770 10.384787 1.549791 13 C 4.631383 3.311417 4.125758 11.733312 1.531780 14 C 3.005299 5.365018 6.865193 10.069450 2.546771 15 C 1.297557 4.891400 6.464123 8.861604 2.529175 16 C 5.501067 4.152135 4.297574 12.858776 2.570171 17 C 5.440751 3.592337 4.418346 12.084940 2.544919 18 C 1.375819 5.982493 7.793509 6.859210 4.382321 19 C 6.832183 5.042019 4.744547 14.146517 3.860738 20 C 6.783099 4.579557 4.853610 13.434256 3.840023 21 C 6.065269 2.199277 1.324105 12.360397 3.507245 22 C 2.314947 6.420896 7.942948 7.768046 4.753035 23 C 7.360783 5.196079 4.986764 14.384182 4.326845 24 C 2.448970 6.709158 8.678103 5.391745 5.484673 25 C 6.430859 1.323535 1.353612 11.832637 4.039357 26 C 3.734751 7.909708 9.799014 4.832230 6.781626 27 C 2.827970 6.495454 8.631581 4.832498 5.530262 28 C 4.870164 8.771623 10.742769 3.509812 7.876583 29 C 4.212079 7.515521 9.685355 3.509885 6.823827 30 C 5.063463 8.597947 10.693357 2.592093 7.897543 31 C 6.457865 9.732558 11.845340 1.163531 9.213768 32 H 3.327936 4.925423 5.933465 10.929979 2.141522 33 H 2.999062 2.717503 4.209078 9.417965 2.165549 34 H 4.022457 3.298834 3.917536 11.047890 2.202772 35 H 2.764321 5.292284 7.051363 9.268661 2.819045 36 H 4.039492 5.460168 6.747495 11.021491 2.763136 37 H 3.252182 6.374546 7.830114 10.137847 3.497058 38 H 3.752279 1.945372 4.033805 9.614946 1.929741 39 H 5.198973 3.496371 4.752016 11.357763 2.709139 40 H 7.576615 5.867034 5.273882 15.005187 4.724269 41 H 7.518783 5.168990 5.457129 13.820703 4.711580 42 H 6.402839 3.227060 2.154165 12.972738 3.908182 43 H 3.358825 7.255769 8.682409 7.738205 5.766138 44 H 7.142356 2.102566 2.149661 12.019798 4.873395 45 H 4.093849 8.330726 10.071630 5.636195 7.082020 46 H 2.452233 5.727739 7.916925 5.653465 4.738251 47 H 5.836954 9.732966 11.645758 3.491018 8.861990 48 H 4.845879 7.644134 9.863284 3.491093 7.148477 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905643 3.060939 0.000000 15 C 1.502804 2.891952 3.854835 2.489371 0.000000 16 C 3.163054 3.070240 1.395389 3.827966 4.486773 17 C 3.560773 3.635430 1.395885 3.611158 4.890496 18 C 3.665164 4.403793 5.861127 4.277684 2.217223 19 C 4.445706 4.370804 2.449854 4.851779 5.829127 20 C 4.740599 4.792197 2.440261 4.674851 6.151833 21 C 4.803702 2.523870 3.401990 5.991526 5.400930 22 C 3.912917 4.503587 6.154380 4.781121 2.437235 23 C 5.074264 5.062727 2.795202 5.183447 6.522002 24 C 4.924504 5.527345 6.982498 5.318016 3.578016 25 C 5.570220 3.465677 4.006415 6.469712 6.135868 26 C 6.153947 6.679947 8.288188 6.583050 4.722116 27 C 5.200566 5.762671 6.971130 5.365724 4.115716 28 C 7.344185 7.806688 9.382511 7.655690 5.970255 29 C 6.562173 7.034797 8.236553 6.632417 5.501236 30 C 7.522261 7.964092 9.362702 7.679817 6.298477 31 C 8.895426 9.286800 10.656469 8.982898 7.708679 32 H 1.094787 2.806603 2.638571 2.154788 2.114118 33 H 2.845099 1.092474 3.455584 4.187912 2.617950 34 H 2.745379 1.088793 2.861096 4.219336 3.076715 35 H 2.163940 4.187561 3.522350 1.090994 2.739772 36 H 2.169374 4.235452 2.686797 1.093193 3.442191 37 H 2.165098 4.704678 4.007950 1.093088 2.733411 38 H 3.225320 2.418202 2.703140 3.785985 3.728871 39 H 3.745764 3.881457 2.131143 3.614353 4.907267 40 H 5.161829 5.049957 3.426965 5.636662 6.479472 41 H 5.623755 5.704730 3.426533 5.379598 7.006917 42 H 4.969313 2.862405 3.711416 6.238322 5.568112 43 H 4.949667 5.363945 7.153191 5.830703 3.498211 44 H 6.419490 4.448424 4.798478 7.183209 6.978390 45 H 6.339653 6.866887 8.569951 6.883363 4.849168 46 H 4.546813 5.147868 6.111192 4.615882 3.708896 47 H 8.285540 8.718632 10.374656 8.627673 6.868264 48 H 7.027451 7.462386 8.476202 6.967822 6.135333 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620374 6.751625 0.000000 19 C 1.385823 2.786130 7.983474 0.000000 20 C 2.762012 1.392004 8.096620 2.428506 0.000000 21 C 3.439564 4.090575 6.840120 4.147073 4.710075 22 C 6.648423 7.243106 1.373371 8.011249 8.523766 23 C 2.370385 2.387640 8.613777 1.388702 1.387840 24 C 7.880791 7.709655 1.467740 9.232269 9.085484 25 C 4.602646 4.080851 7.279449 5.197953 4.728849 26 C 9.106535 9.076488 2.508205 10.473307 10.449346 27 C 8.053291 7.460679 2.478545 9.350391 8.835408 28 C 10.292859 10.057031 3.777479 11.649391 11.439938 29 C 9.369568 8.619365 3.758526 10.646406 9.979764 30 C 10.414003 9.856071 4.267157 11.731397 11.230696 31 C 11.753586 11.064913 5.695693 13.054048 12.426613 32 H 2.755108 3.856812 4.315359 3.989107 4.830081 33 H 4.123331 4.468717 3.612523 5.446813 5.718652 34 H 2.909215 4.161342 4.713290 4.189212 5.156165 35 H 4.551084 3.809509 4.075130 5.572782 4.968519 36 H 3.362487 2.986330 5.339817 4.149267 3.837062 37 H 4.553001 4.616681 4.323586 5.522052 5.572661 38 H 3.982394 2.866322 4.858348 5.029645 4.178771 39 H 3.355127 1.084346 6.524272 3.870423 2.149203 40 H 2.154292 3.869938 8.651467 1.083857 3.414789 41 H 3.846526 2.167050 8.857327 3.404479 1.084606 42 H 3.347694 4.591174 7.109626 3.980405 5.090090 43 H 7.567214 8.278958 2.219678 8.921798 9.548357 44 H 5.483416 4.605823 7.994889 5.958143 5.140176 45 H 9.245729 9.484173 2.740929 10.617961 10.833668 46 H 7.274417 6.487881 2.665988 8.525323 7.850755 47 H 11.234239 11.094214 4.655315 12.600597 12.476495 48 H 9.696845 8.688774 4.628170 10.915113 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853823 0.000000 23 C 4.711869 8.834998 0.000000 24 C 7.859942 2.536361 9.745298 0.000000 25 C 2.089800 7.649698 5.229681 8.000118 0.000000 26 C 8.956167 3.029970 11.059050 1.403609 9.169467 27 C 7.982801 3.768184 9.669801 1.403615 7.768270 28 C 10.003143 4.411597 12.148170 2.425137 10.004607 29 C 9.138621 4.951275 10.892322 2.425993 8.732690 30 C 10.088238 5.212573 12.075772 2.799653 9.808625 31 C 11.323556 6.617432 13.335118 4.228214 10.894449 32 H 4.797779 4.233793 4.856994 5.688928 5.924564 33 H 3.247341 3.775200 6.101400 4.630914 3.889929 34 H 2.645799 4.497220 5.139900 5.981315 4.132591 35 H 6.304736 4.871479 5.719479 4.864044 6.452092 36 H 5.961825 5.803194 4.323024 6.375241 6.415439 37 H 6.876145 4.697798 5.948922 5.370447 7.496861 38 H 3.671175 5.579681 5.076067 5.536380 3.129332 39 H 4.554635 7.206476 3.375042 7.309907 4.103659 40 H 4.637353 8.530632 2.164082 9.965348 5.932454 41 H 5.520187 9.390006 2.146713 9.746076 5.204361 42 H 1.080769 6.922288 4.803348 8.247462 3.149698 43 H 7.584222 1.081200 9.807878 2.945861 8.443362 44 H 3.135141 8.478641 5.778245 8.578771 1.081214 45 H 9.135235 2.738685 11.322551 2.164548 9.573026 46 H 7.324710 4.028954 8.748535 2.148133 7.000963 47 H 10.886048 5.076698 13.148447 3.409854 10.946971 48 H 9.440887 5.892833 11.027265 3.411061 8.806095 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810352 6.134346 8.076461 7.512708 8.386273 33 H 5.731538 4.910596 6.825375 6.149819 7.007773 34 H 7.024389 6.427615 8.244169 7.740463 8.562678 35 H 6.187685 4.660718 7.125543 5.841347 6.979659 36 H 7.661099 6.340263 8.715452 7.574285 8.680278 37 H 6.510424 5.573833 7.606949 6.818099 7.743825 38 H 6.874739 5.163563 7.721818 6.239539 7.448205 39 H 8.704000 6.881466 9.575345 7.946206 9.241387 40 H 11.149890 10.190504 12.375372 11.514563 12.545517 41 H 11.133030 9.363877 12.047851 10.426329 11.729271 42 H 9.279030 8.530719 10.407946 9.744492 10.622122 43 H 2.927625 4.311134 4.259505 5.312236 5.292662 44 H 9.750792 8.196568 10.477644 9.042493 10.155694 45 H 1.085285 3.406915 2.133561 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149190 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322623 3.301124 0.000000 34 H 9.925614 2.578086 1.778482 0.000000 35 H 8.218922 3.061667 4.289306 4.727588 0.000000 36 H 9.955187 2.501236 4.743046 4.520133 1.775669 37 H 9.049697 2.483913 4.905948 4.855761 1.774302 38 H 8.613370 4.033232 2.566553 3.473930 3.486812 39 H 10.381136 4.310108 4.507686 4.621384 3.490799 40 H 13.895160 4.521080 6.126002 4.662605 6.452896 41 H 12.859389 5.808309 6.570000 6.159633 5.525915 42 H 11.905267 4.726787 3.641133 2.544267 6.711833 43 H 6.626695 5.172364 4.590699 5.262712 5.934196 44 H 11.147189 6.857669 4.779879 5.184206 7.047445 45 H 4.583094 6.842702 5.943331 7.047366 6.647518 46 H 4.597680 5.562925 4.412333 5.915330 3.817390 47 H 2.673675 8.957276 7.720345 9.090143 8.141661 48 H 2.673387 8.041519 6.636421 8.266603 6.066306 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983300 4.821819 0.000000 39 H 3.133480 4.671950 2.394813 0.000000 40 H 4.961508 6.181004 6.006830 4.954202 0.000000 41 H 4.504953 6.274161 4.731745 2.501128 4.303173 42 H 6.195774 7.016017 4.496747 5.225002 4.233935 43 H 6.849213 5.674950 6.556658 8.261184 9.375910 44 H 7.091614 8.242638 3.648088 4.460357 6.723903 45 H 7.970120 6.712370 7.409516 9.223183 11.207073 46 H 5.513565 4.974432 4.242552 5.853904 9.416112 47 H 9.700371 8.515581 8.757380 10.637751 13.290276 48 H 7.821772 7.237677 6.324400 7.910293 11.839802 41 42 43 44 45 41 H 0.000000 42 H 5.989915 0.000000 43 H 10.432899 7.586898 0.000000 44 H 5.409532 4.166842 9.274827 0.000000 45 H 11.589666 9.337598 2.281328 10.236714 0.000000 46 H 8.334576 7.935258 4.777533 7.400749 4.298856 47 H 13.105017 11.246264 4.716263 11.429166 2.459479 48 H 10.351812 10.135855 6.332073 8.995567 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865710 0.0628061 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931126673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388529532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000003 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2827 2636. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3344 2804. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001163 -0.000001753 -0.000001563 2 9 0.000000773 -0.000001194 0.000000926 3 9 -0.000000726 0.000000868 0.000002678 4 8 -0.000000611 0.000000753 0.000000396 5 7 0.000000320 -0.000000777 0.000002340 6 7 0.000000304 -0.000000091 -0.000001404 7 7 -0.000000146 0.000000104 0.000002592 8 7 0.000000441 -0.000000301 0.000003888 9 7 -0.000000799 0.000001260 -0.000003398 10 6 0.000000073 -0.000000086 0.000000729 11 6 0.000000121 -0.000000049 -0.000000511 12 6 0.000000568 -0.000000591 0.000001161 13 6 -0.000000217 0.000000323 0.000000988 14 6 -0.000000356 0.000000425 -0.000001313 15 6 0.000000426 -0.000000662 -0.000000896 16 6 0.000000196 -0.000000423 0.000001566 17 6 -0.000000849 0.000001105 0.000001492 18 6 0.000000313 -0.000000754 -0.000001917 19 6 0.000000159 -0.000000166 0.000001900 20 6 -0.000001039 0.000001306 0.000002026 21 6 0.000000777 -0.000000959 0.000003130 22 6 0.000001229 -0.000001552 -0.000001837 23 6 -0.000000421 0.000000761 0.000002048 24 6 0.000000341 -0.000000295 -0.000002175 25 6 -0.000000567 0.000000311 0.000003916 26 6 0.000000679 -0.000000779 -0.000002820 27 6 -0.000000418 0.000000655 -0.000001979 28 6 0.000000268 -0.000000443 -0.000003011 29 6 -0.000000642 0.000000965 -0.000002140 30 6 -0.000000299 0.000000530 -0.000002885 31 6 -0.000000645 0.000000837 -0.000003066 32 1 0.000000537 -0.000000718 -0.000000582 33 1 0.000000543 -0.000000766 0.000000916 34 1 0.000000888 -0.000001402 0.000001069 35 1 -0.000000727 0.000001088 -0.000001312 36 1 -0.000000582 0.000000838 -0.000000893 37 1 -0.000000226 0.000000374 -0.000002066 38 1 -0.000000560 0.000000840 0.000001335 39 1 -0.000001121 0.000001604 0.000001361 40 1 0.000000441 -0.000000680 0.000001990 41 1 -0.000001467 0.000001995 0.000002267 42 1 0.000000969 -0.000001485 0.000003077 43 1 0.000001580 -0.000002077 -0.000002230 44 1 -0.000000530 0.000000680 0.000004207 45 1 0.000001024 -0.000001465 -0.000003009 46 1 -0.000000626 0.000000939 -0.000001416 47 1 0.000000581 -0.000000744 -0.000003579 48 1 -0.000001140 0.000001653 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004207 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000051 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 18 19 111 DE= 4.50D-11 DEPred=-1.97D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00160 0.00277 0.00338 0.00377 0.00648 Eigenvalues --- 0.00688 0.01011 0.01184 0.01482 0.01552 Eigenvalues --- 0.01821 0.01907 0.01920 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02184 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02256 0.02269 0.02283 0.02442 Eigenvalues --- 0.02478 0.02512 0.02787 0.03411 0.04063 Eigenvalues --- 0.04906 0.05141 0.05399 0.05631 0.05661 Eigenvalues --- 0.05682 0.05955 0.06256 0.06684 0.06958 Eigenvalues --- 0.07847 0.08596 0.08791 0.09214 0.12401 Eigenvalues --- 0.13977 0.14848 0.15509 0.15976 0.16000 Eigenvalues --- 0.16002 0.16006 0.16008 0.16010 0.16027 Eigenvalues --- 0.16056 0.16112 0.16201 0.16342 0.17208 Eigenvalues --- 0.17786 0.20361 0.20928 0.21616 0.21996 Eigenvalues --- 0.22481 0.22791 0.23165 0.23930 0.24217 Eigenvalues --- 0.24458 0.24797 0.24981 0.25007 0.25256 Eigenvalues --- 0.25399 0.25871 0.26204 0.26475 0.27507 Eigenvalues --- 0.28117 0.28710 0.31011 0.32127 0.32467 Eigenvalues --- 0.33165 0.33727 0.34222 0.34452 0.34456 Eigenvalues --- 0.34568 0.34701 0.34923 0.35264 0.35339 Eigenvalues --- 0.35377 0.35406 0.35467 0.35529 0.35557 Eigenvalues --- 0.35717 0.35917 0.35977 0.36255 0.36355 Eigenvalues --- 0.37563 0.41218 0.41867 0.42220 0.42362 Eigenvalues --- 0.43466 0.44572 0.45026 0.45735 0.46047 Eigenvalues --- 0.46590 0.46694 0.47232 0.47474 0.47856 Eigenvalues --- 0.49021 0.49368 0.49627 0.49850 0.52550 Eigenvalues --- 0.53287 0.53831 0.55318 0.56658 0.61570 Eigenvalues --- 0.63269 0.66743 1.26426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.34385038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60167119D-03 Quartic linear search produced a step of -0.84770. Iteration 1 RMS(Cart)= 0.00005309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 0.00000 -0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 0.00000 0.00000 -0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 -0.00000 0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 -0.00000 -0.00000 0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 -0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 -0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 -0.00000 0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 -0.00000 -0.00000 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D119 3.13429 0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D121 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.449586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633122 2.627138 2 9 0 -3.562614 -1.017882 1.751504 3 9 0 -6.953657 -0.906179 -1.480695 4 8 0 -0.769905 0.275550 -1.203634 5 7 0 -2.138741 1.986179 0.763987 6 7 0 1.556313 -1.068447 0.257636 7 7 0 -1.855252 2.696681 -0.349374 8 7 0 -3.726375 3.486134 0.631533 9 7 0 8.613567 0.928108 -1.745827 10 6 0 -1.497813 -0.216167 -0.101792 11 6 0 -0.873094 -1.582566 0.305071 12 6 0 -1.381771 0.793727 1.068037 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802280 -2.536252 -0.888867 15 6 0 0.489297 -1.406005 0.914282 16 6 0 -3.934333 -0.803305 0.467791 17 6 0 -3.417792 -0.208302 -1.772192 18 6 0 2.655888 -0.964237 1.077973 19 6 0 -5.274496 -0.973793 0.158920 20 6 0 -4.752360 -0.368213 -2.134177 21 6 0 -3.260866 2.458883 1.325297 22 6 0 2.411823 -1.233728 2.402343 23 6 0 -5.660374 -0.748566 -1.155943 24 6 0 3.943020 -0.572127 0.491625 25 6 0 -2.836139 3.584628 -0.383378 26 6 0 5.139554 -0.645145 1.221757 27 6 0 3.982842 -0.109130 -0.832830 28 6 0 6.342449 -0.258841 0.652496 29 6 0 5.180357 0.278334 -1.413933 30 6 0 6.367810 0.206441 -0.671248 31 6 0 7.605531 0.604010 -1.263510 32 1 0 -1.531106 -2.008903 1.069150 33 1 0 -0.331251 1.063728 1.198439 34 1 0 -1.765291 0.383514 2.000834 35 1 0 -0.133752 -2.135251 -1.652107 36 1 0 -1.794009 -2.674820 -1.327437 37 1 0 -0.424515 -3.511294 -0.570391 38 1 0 -0.985363 1.225216 -1.278104 39 1 0 -2.686368 0.082953 -2.517842 40 1 0 -5.988725 -1.269221 0.918751 41 1 0 -5.088824 -0.202977 -3.151949 42 1 0 -3.686943 2.036008 2.224017 43 1 0 3.095115 -1.209374 3.239906 44 1 0 -2.900648 4.328058 -1.165794 45 1 0 5.137215 -1.017701 2.241090 46 1 0 3.057366 -0.055752 -1.396086 47 1 0 7.264105 -0.319658 1.222209 48 1 0 5.203992 0.638270 -2.437577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545746 4.266735 6.301749 0.000000 5 N 4.998350 3.467994 6.048781 2.944740 0.000000 6 N 2.562173 5.332693 8.687216 3.058256 4.820846 7 N 5.869881 4.596384 6.344622 2.787403 1.350834 8 N 7.094538 4.644062 5.845449 4.734596 2.188148 9 N 9.345254 12.817081 15.677161 9.421749 11.091925 10 C 3.815815 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593754 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826788 14 C 3.952736 4.110528 6.391153 2.829550 4.997042 15 C 1.749197 4.155666 7.834750 2.983082 4.293726 16 C 5.234936 1.353564 3.594927 3.737806 3.330631 17 C 6.233200 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255101 9.944522 4.298704 5.638440 19 C 6.554622 2.338548 2.347869 4.869163 4.354366 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883937 3.515764 5.730091 4.167412 1.340777 22 C 1.712540 6.013658 10.143841 5.040276 5.810305 23 C 7.505851 3.595327 1.342716 4.996777 4.854571 24 C 3.975753 7.623682 11.078773 5.079776 6.603554 25 C 7.016617 5.125288 6.190752 3.986495 2.087547 26 C 4.702805 8.726242 12.394239 6.453829 7.752870 27 C 4.966828 8.027360 10.984627 4.782685 6.664377 28 C 6.077176 9.994710 13.481691 7.369964 8.774003 29 C 6.285540 9.388274 12.191875 5.953978 7.824913 30 C 6.759532 10.294756 13.392335 7.157876 8.808449 31 C 8.184086 11.681109 14.638914 8.382088 10.048481 32 H 2.797449 2.361092 6.092764 3.311147 4.052532 33 H 3.241732 3.883386 7.410436 2.565852 2.075255 34 H 3.293176 2.292694 6.379930 3.357240 2.058589 35 H 4.400681 4.958848 6.931891 2.533333 5.181088 36 H 4.822417 3.918326 5.456514 3.125508 5.120333 37 H 3.893449 4.632058 7.088369 3.854929 5.911120 38 H 5.145232 4.566425 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833088 40 H 6.972798 2.577337 2.611558 5.841825 5.044201 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780647 3.092729 5.749155 4.832920 2.128638 43 H 2.449417 6.824761 11.106477 6.073584 6.613242 44 H 7.958338 6.126002 6.627464 4.578681 3.128731 45 H 4.435367 8.713593 12.651218 6.959360 8.009036 46 H 4.893290 7.393047 10.047437 3.846402 5.986228 47 H 6.780830 10.862114 14.484284 8.413341 9.692284 48 H 7.109436 9.856197 12.292656 6.110780 8.122967 6 7 8 9 10 6 N 0.000000 7 N 5.116975 0.000000 8 N 6.985041 2.255330 0.000000 9 N 7.602955 10.708599 12.824566 0.000000 10 C 3.191122 2.945122 4.383068 10.307872 0.000000 11 C 2.483664 4.439019 5.825763 10.025288 1.556553 12 C 3.571664 2.419602 3.596771 10.384732 1.549791 13 C 4.631378 3.311417 4.125778 11.733299 1.531780 14 C 3.005309 5.365015 6.865208 10.069476 2.546772 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501060 4.152137 4.297598 12.858759 2.570172 17 C 5.440751 3.592335 4.418368 12.084938 2.544919 18 C 1.375819 5.982477 7.793484 6.859209 4.382316 19 C 6.832178 5.042021 4.744575 14.146504 3.860738 20 C 6.783101 4.579556 4.853636 13.434257 3.840023 21 C 6.065243 2.199277 1.324105 12.360308 3.507254 22 C 2.314948 6.420903 7.942943 7.768042 4.753040 23 C 7.360782 5.196079 4.986793 14.384178 4.326846 24 C 2.448970 6.709124 8.678057 5.391744 5.484662 25 C 6.430835 1.323535 1.353612 11.832546 4.039362 26 C 3.734746 7.909714 9.799007 4.832230 6.781626 27 C 2.827976 6.495356 8.631472 4.832498 5.530231 28 C 4.870161 8.771611 10.742742 3.509812 7.876579 29 C 4.212084 7.515416 9.685235 3.509885 6.823797 30 C 5.063464 8.597886 10.693278 2.592093 7.897526 31 C 6.457866 9.732488 11.845249 1.163531 9.213748 32 H 3.327937 4.925423 5.933477 10.929982 2.141521 33 H 2.999030 2.717506 4.209074 9.417901 2.165549 34 H 4.022435 3.298834 3.917536 11.047838 2.202771 35 H 2.764328 5.292281 7.051377 9.268685 2.819046 36 H 4.039499 5.460163 6.747515 11.021514 2.763134 37 H 3.252201 6.374544 7.830128 10.137893 3.497058 38 H 3.752267 1.945368 4.033808 9.614910 1.929741 39 H 5.198975 3.496367 4.752033 11.357765 2.709138 40 H 7.576608 5.867037 5.273910 15.005172 4.724269 41 H 7.518787 5.168987 5.457155 13.820711 4.711580 42 H 6.402814 3.227060 2.154165 12.972650 3.908193 43 H 3.358825 7.255779 8.682403 7.738196 5.766143 44 H 7.142333 2.102566 2.149661 12.019702 4.873400 45 H 4.093840 8.330770 10.071665 5.636196 7.082031 46 H 2.452245 5.727592 7.916776 5.653465 4.738206 47 H 5.836949 9.732977 11.645755 3.491018 8.861993 48 H 4.845887 7.643990 9.863124 3.491092 7.148437 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486769 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665164 4.403775 5.861123 4.277688 2.217222 19 C 4.445706 4.370804 2.449854 4.851788 5.829124 20 C 4.740600 4.792196 2.440261 4.674861 6.151835 21 C 4.803709 2.523871 3.402007 5.991538 5.400927 22 C 3.912917 4.503588 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570224 3.465678 4.006426 6.469719 6.135867 26 C 6.153943 6.679945 8.288189 6.583040 4.722112 27 C 5.200572 5.762597 6.971111 5.365767 4.115720 28 C 7.344182 7.806673 9.382509 7.655688 5.970252 29 C 6.562179 7.034723 8.236534 6.632460 5.501239 30 C 7.522263 7.964046 9.362692 7.679838 6.298477 31 C 8.895428 9.286749 10.656457 8.982922 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187908 2.617943 34 H 2.745378 1.088793 2.861092 4.219335 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745765 3.881456 2.131143 3.614358 4.907272 40 H 5.161829 5.049957 3.426965 5.636672 6.479468 41 H 5.623756 5.704729 3.426533 5.379607 7.006921 42 H 4.969324 2.862406 3.711435 6.238340 5.568109 43 H 4.949668 5.363948 7.153193 5.830700 3.498211 44 H 6.419493 4.448425 4.798488 7.183215 6.978389 45 H 6.339641 6.866914 8.569957 6.883329 4.849159 46 H 4.546824 5.147762 6.111164 4.615953 3.708903 47 H 8.285535 8.718634 10.374659 8.627659 6.868261 48 H 7.027461 7.462290 8.476177 6.967883 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439585 4.090591 6.840095 4.147096 4.710093 22 C 6.648417 7.243111 1.373371 8.011243 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709656 1.467740 9.232260 9.085486 25 C 4.602659 4.080863 7.279429 5.197968 4.728863 26 C 9.106531 9.076494 2.508205 10.473303 10.449352 27 C 8.053270 7.460672 2.478545 9.350375 8.835405 28 C 10.292852 10.057036 3.777478 11.649386 11.439943 29 C 9.369546 8.619358 3.758526 10.646391 9.979761 30 C 10.413988 9.856069 4.267157 11.731386 11.230698 31 C 11.753569 11.064911 5.695692 13.054036 12.426614 32 H 2.755104 3.856808 4.315359 3.989103 4.830077 33 H 4.123331 4.468719 3.612500 5.446813 5.718653 34 H 2.909210 4.161337 4.713272 4.189207 5.156160 35 H 4.551095 3.809524 4.075132 5.572796 4.968537 36 H 3.362499 2.986334 5.339820 4.149282 3.837070 37 H 4.553004 4.616686 4.323597 5.522057 5.572668 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347720 4.591193 7.109599 3.980434 5.090112 43 H 7.567209 8.278963 2.219677 8.921791 9.548360 44 H 5.483429 4.605835 7.994872 5.958158 5.140191 45 H 9.245730 9.484182 2.740927 10.617961 10.833674 46 H 7.274389 6.487866 2.665989 8.525302 7.850748 47 H 11.234237 11.094222 4.655314 12.600595 12.476503 48 H 9.696818 8.688762 4.628169 10.915093 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853817 0.000000 23 C 4.711891 8.834996 0.000000 24 C 7.859898 2.536360 9.745296 0.000000 25 C 2.089800 7.649700 5.229696 8.000078 0.000000 26 C 8.956158 3.029972 11.059051 1.403609 9.169467 27 C 7.982700 3.768178 9.669793 1.403615 7.768163 28 C 10.003117 4.411597 12.148171 2.425137 10.004588 29 C 9.138513 4.951269 10.892315 2.425992 8.732573 30 C 10.088166 5.212569 12.075769 2.799652 9.808552 31 C 11.323474 6.617428 13.335114 4.228213 10.894365 32 H 4.797790 4.233791 4.856989 5.688928 5.924570 33 H 3.247336 3.775201 6.101400 4.630875 3.889929 34 H 2.645798 4.497217 5.139895 5.981285 4.132591 35 H 6.304747 4.871474 5.719496 4.864053 6.452099 36 H 5.961843 5.803192 4.323036 6.375250 6.415448 37 H 6.876156 4.697795 5.948929 5.370470 7.496867 38 H 3.671177 5.579693 5.076068 5.536366 3.129334 39 H 4.554646 7.206485 3.375042 7.309911 4.103668 40 H 4.637376 8.530623 2.164082 9.965337 5.932469 41 H 5.520204 9.390012 2.146713 9.746082 5.204375 42 H 1.080769 6.922278 4.803374 8.247417 3.149698 43 H 7.584215 1.081200 9.807875 2.945857 8.443365 44 H 3.135141 8.478645 5.778260 8.578732 1.081214 45 H 9.135265 2.738691 11.322553 2.164548 9.573069 46 H 7.324573 4.028947 8.748523 2.148134 7.000811 47 H 10.886043 5.076700 13.148450 3.409854 10.946977 48 H 9.440745 5.892827 11.027255 3.411061 8.805934 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076458 7.512714 8.386275 33 H 5.731536 4.910504 6.825358 6.149728 7.007716 34 H 7.024385 6.427548 8.244154 7.740395 8.562634 35 H 6.187670 4.660764 7.125538 5.841392 6.979678 36 H 7.661088 6.340301 8.715449 7.574324 8.680296 37 H 6.510413 5.573903 7.606952 6.818169 7.743863 38 H 6.874749 5.163507 7.721818 6.239482 7.448176 39 H 8.704010 6.881462 9.575354 7.946203 9.241390 40 H 11.149883 10.190486 12.375364 11.514545 12.545503 41 H 11.133038 9.363880 12.047860 10.426334 11.729278 42 H 9.279017 8.530623 10.407916 9.744388 10.622049 43 H 2.927630 4.311123 4.259505 5.312224 5.292655 44 H 9.750795 8.196458 10.477627 9.042371 10.155620 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322562 3.301125 0.000000 34 H 9.925566 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289299 4.727586 0.000000 36 H 9.955208 2.501238 4.743043 4.520135 1.775669 37 H 9.049740 2.483911 4.905944 4.855760 1.774302 38 H 8.613337 4.033232 2.566556 3.473929 3.486812 39 H 10.381138 4.310104 4.507687 4.621380 3.490813 40 H 13.895146 4.521076 6.126002 4.662600 6.452909 41 H 12.859397 5.808304 6.570002 6.159628 5.525934 42 H 11.905185 4.726802 3.641127 2.544267 6.711848 43 H 6.626687 5.172364 4.590704 5.262712 5.934191 44 H 11.147101 6.857673 4.779880 5.184206 7.047451 45 H 4.583095 6.842691 5.943365 7.047390 6.647480 46 H 4.597680 5.562936 4.412202 5.915238 3.817472 47 H 2.673675 8.957271 7.720347 9.090143 8.141644 48 H 2.673386 8.041529 6.636305 8.266516 6.066374 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821819 0.000000 39 H 3.133478 4.671954 2.394813 0.000000 40 H 4.961524 6.181009 6.006832 4.954202 0.000000 41 H 4.504959 6.274168 4.731746 2.501129 4.303173 42 H 6.195799 7.016032 4.496751 5.225016 4.233965 43 H 6.849211 5.674945 6.556672 8.261193 9.375900 44 H 7.091620 8.242643 3.648089 4.460365 6.723919 45 H 7.970088 6.712323 7.409546 9.223195 11.207069 46 H 5.513626 4.974540 4.242459 5.853893 9.416090 47 H 9.700357 8.515565 8.757393 10.637763 13.290270 48 H 7.821828 7.237773 6.324318 7.910284 11.839780 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432905 7.586886 0.000000 44 H 5.409547 4.166842 9.274832 0.000000 45 H 11.589673 9.337623 2.281347 10.236759 0.000000 46 H 8.334576 7.935131 4.777519 7.400592 4.298856 47 H 13.105027 11.246255 4.716267 11.429174 2.459481 48 H 10.351816 10.135722 6.332059 8.995396 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934996280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392399731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2394 720. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001243 -0.000001698 -0.000001417 2 9 0.000000842 -0.000001206 0.000001070 3 9 -0.000000622 0.000000887 0.000002688 4 8 -0.000000552 0.000000753 0.000000565 5 7 0.000000386 -0.000000496 0.000002370 6 7 0.000000143 -0.000000168 -0.000001429 7 7 -0.000000141 0.000000229 0.000002614 8 7 0.000000235 -0.000000514 0.000004101 9 7 -0.000000813 0.000001213 -0.000003379 10 6 0.000000005 0.000000023 0.000000599 11 6 0.000000159 -0.000000233 -0.000000616 12 6 0.000000479 -0.000000744 0.000001202 13 6 -0.000000162 0.000000278 0.000001109 14 6 -0.000000374 0.000000569 -0.000001281 15 6 0.000000431 -0.000000599 -0.000001073 16 6 0.000000167 -0.000000371 0.000001318 17 6 -0.000000840 0.000001118 0.000001454 18 6 0.000000512 -0.000000661 -0.000001856 19 6 0.000000103 -0.000000173 0.000001849 20 6 -0.000000985 0.000001329 0.000002026 21 6 0.000000523 -0.000000917 0.000003137 22 6 0.000001155 -0.000001613 -0.000001876 23 6 -0.000000557 0.000000689 0.000002142 24 6 0.000000297 -0.000000305 -0.000002176 25 6 -0.000000171 0.000000184 0.000003695 26 6 0.000000536 -0.000000724 -0.000002768 27 6 -0.000000390 0.000000520 -0.000001917 28 6 0.000000308 -0.000000403 -0.000003024 29 6 -0.000000686 0.000000959 -0.000002224 30 6 -0.000000303 0.000000504 -0.000002832 31 6 -0.000000541 0.000000900 -0.000003133 32 1 0.000000537 -0.000000744 -0.000000573 33 1 0.000000551 -0.000000799 0.000000863 34 1 0.000000948 -0.000001342 0.000001107 35 1 -0.000000744 0.000001067 -0.000001305 36 1 -0.000000580 0.000000837 -0.000000885 37 1 -0.000000221 0.000000364 -0.000002071 38 1 -0.000000600 0.000000821 0.000001293 39 1 -0.000001158 0.000001608 0.000001338 40 1 0.000000452 -0.000000679 0.000001980 41 1 -0.000001457 0.000002000 0.000002265 42 1 0.000001033 -0.000001494 0.000003069 43 1 0.000001537 -0.000002113 -0.000002209 44 1 -0.000000575 0.000000727 0.000004202 45 1 0.000001060 -0.000001408 -0.000003034 46 1 -0.000000637 0.000000928 -0.000001429 47 1 0.000000596 -0.000000729 -0.000003560 48 1 -0.000001127 0.000001628 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004202 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000023 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 18 19 112 DE= -2.05D-11 DEPred=-3.45D-11 R= 5.93D-01 Trust test= 5.93D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00119 0.00225 0.00367 0.00416 0.00651 Eigenvalues --- 0.00687 0.01021 0.01272 0.01483 0.01553 Eigenvalues --- 0.01818 0.01908 0.01920 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02239 Eigenvalues --- 0.02245 0.02256 0.02269 0.02286 0.02444 Eigenvalues --- 0.02484 0.02513 0.02787 0.03404 0.04066 Eigenvalues --- 0.04907 0.05162 0.05415 0.05632 0.05661 Eigenvalues --- 0.05682 0.05956 0.06258 0.06623 0.06951 Eigenvalues --- 0.07848 0.08600 0.08802 0.09223 0.12519 Eigenvalues --- 0.14179 0.14874 0.15619 0.15976 0.16000 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16028 Eigenvalues --- 0.16063 0.16113 0.16213 0.16348 0.17220 Eigenvalues --- 0.17811 0.20371 0.20944 0.21813 0.22074 Eigenvalues --- 0.22525 0.22797 0.23206 0.23965 0.24236 Eigenvalues --- 0.24500 0.24797 0.24983 0.25005 0.25261 Eigenvalues --- 0.25408 0.25877 0.26201 0.26509 0.27508 Eigenvalues --- 0.28125 0.28748 0.31015 0.32180 0.32502 Eigenvalues --- 0.33206 0.33775 0.34243 0.34453 0.34462 Eigenvalues --- 0.34567 0.34700 0.34923 0.35298 0.35341 Eigenvalues --- 0.35384 0.35410 0.35468 0.35539 0.35560 Eigenvalues --- 0.35714 0.35918 0.35986 0.36265 0.36358 Eigenvalues --- 0.37609 0.41301 0.42051 0.42258 0.42383 Eigenvalues --- 0.43471 0.44674 0.45033 0.45792 0.46108 Eigenvalues --- 0.46589 0.46855 0.47295 0.47505 0.47862 Eigenvalues --- 0.49156 0.49366 0.49657 0.49966 0.52538 Eigenvalues --- 0.53317 0.53871 0.55413 0.56672 0.61653 Eigenvalues --- 0.63364 0.66860 1.26495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.63010439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61013 0.38987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 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-0.00000 0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 -0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 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 0.000019 0.000004 NO Predicted change in Energy=-1.251990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633118 2.627137 2 9 0 -3.562616 -1.017888 1.751500 3 9 0 -6.953654 -0.906179 -1.480705 4 8 0 -0.769904 0.275561 -1.203627 5 7 0 -2.138748 1.986178 0.764000 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855259 2.696686 -0.349358 8 7 0 -3.726389 3.486126 0.631545 9 7 0 8.613573 0.928089 -1.745836 10 6 0 -1.497814 -0.216162 -0.101789 11 6 0 -0.873092 -1.582562 0.305069 12 6 0 -1.381775 0.793727 1.068045 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802277 -2.536243 -0.888873 15 6 0 0.489298 -1.406002 0.914280 16 6 0 -3.934333 -0.803307 0.467787 17 6 0 -3.417789 -0.208294 -1.772192 18 6 0 2.655890 -0.964235 1.077972 19 6 0 -5.274495 -0.973796 0.158912 20 6 0 -4.752356 -0.368206 -2.134180 21 6 0 -3.260878 2.458874 1.325307 22 6 0 2.411825 -1.233726 2.402342 23 6 0 -5.660372 -0.748564 -1.155950 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836150 3.584628 -0.383362 26 6 0 5.139552 -0.645115 1.221766 27 6 0 3.982850 -0.109165 -0.832844 28 6 0 6.342448 -0.258816 0.652504 29 6 0 5.180366 0.278293 -1.413949 30 6 0 6.367814 0.206431 -0.671253 31 6 0 7.605536 0.603995 -1.263517 32 1 0 -1.531103 -2.008903 1.069146 33 1 0 -0.331256 1.063730 1.198449 34 1 0 -1.765294 0.383509 2.000840 35 1 0 -0.133750 -2.135237 -1.652112 36 1 0 -1.794006 -2.674812 -1.327443 37 1 0 -0.424510 -3.511285 -0.570401 38 1 0 -0.985364 1.225227 -1.278094 39 1 0 -2.686364 0.082966 -2.517840 40 1 0 -5.988726 -1.269228 0.918741 41 1 0 -5.088819 -0.202966 -3.151952 42 1 0 -3.686956 2.035993 2.224023 43 1 0 3.095116 -1.209375 3.239905 44 1 0 -2.900660 4.328061 -1.165775 45 1 0 5.137209 -1.017641 2.241110 46 1 0 3.057378 -0.055811 -1.396107 47 1 0 7.264100 -0.319608 1.222225 48 1 0 5.204005 0.638202 -2.437602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545742 4.266734 6.301749 0.000000 5 N 4.998346 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820852 7 N 5.869877 4.596383 6.344621 2.787404 1.350834 8 N 7.094535 4.644057 5.845441 4.734595 2.188148 9 N 9.345255 12.817088 15.677161 9.421752 11.091944 10 C 3.815813 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593750 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110528 6.391151 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255105 9.944523 4.298704 5.638446 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883934 3.515759 5.730085 4.167410 1.340777 22 C 1.712540 6.013661 10.143842 5.040273 5.810306 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623687 11.078774 5.079776 6.603564 25 C 7.016613 5.125285 6.190747 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453824 7.752864 27 C 4.966829 8.027370 10.984629 4.782695 6.664408 28 C 6.077177 9.994712 13.481690 7.369961 8.774002 29 C 6.285541 9.388284 12.191877 5.953986 7.824944 30 C 6.759533 10.294763 13.392335 7.157879 8.808465 31 C 8.184087 11.681115 14.638914 8.382091 10.048499 32 H 2.797450 2.361093 6.092765 3.311147 4.052532 33 H 3.241728 3.883386 7.410436 2.565851 2.075255 34 H 3.293172 2.292695 6.379931 3.357240 2.058589 35 H 4.400684 4.958847 6.931887 2.533333 5.181088 36 H 4.822418 3.918324 5.456511 3.125510 5.120332 37 H 3.893453 4.632058 7.088367 3.854929 5.911120 38 H 5.145228 4.566424 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780645 3.092722 5.749148 4.832918 2.128638 43 H 2.449417 6.824765 11.106478 6.073581 6.613244 44 H 7.958334 6.125998 6.627459 4.578680 3.128731 45 H 4.435366 8.713591 12.651217 6.959351 8.009016 46 H 4.893292 7.393061 10.047439 3.846420 5.986276 47 H 6.780830 10.862114 14.484282 8.413335 9.692274 48 H 7.109438 9.856209 12.292658 6.110793 8.123011 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985047 2.255330 0.000000 9 N 7.602955 10.708619 12.824591 0.000000 10 C 3.191124 2.945122 4.383066 10.307877 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571669 2.419601 3.596771 10.384746 1.549791 13 C 4.631379 3.311416 4.125773 11.733302 1.531780 14 C 3.005306 5.365015 6.865204 10.069468 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501062 4.152135 4.297591 12.858763 2.570172 17 C 5.440751 3.592335 4.418362 12.084938 2.544919 18 C 1.375819 5.982481 7.793491 6.859209 4.382318 19 C 6.832180 5.042019 4.744568 14.146507 3.860738 20 C 6.783100 4.579555 4.853629 13.434256 3.840023 21 C 6.065249 2.199277 1.324105 12.360331 3.507252 22 C 2.314948 6.420902 7.942946 7.768043 4.753039 23 C 7.360782 5.196078 4.986785 14.384179 4.326846 24 C 2.448970 6.709133 8.678069 5.391745 5.484665 25 C 6.430841 1.323535 1.353612 11.832569 4.039361 26 C 3.734748 7.909706 9.799001 4.832230 6.781624 27 C 2.827973 6.495389 8.631508 4.832498 5.530241 28 C 4.870163 8.771608 10.742742 3.509812 7.876578 29 C 4.212082 7.515450 9.685273 3.509885 6.823806 30 C 5.063464 8.597902 10.693298 2.592093 7.897530 31 C 6.457866 9.732507 11.845272 1.163531 9.213753 32 H 3.327937 4.925423 5.933474 10.929981 2.141521 33 H 2.999038 2.717505 4.209075 9.417917 2.165549 34 H 4.022440 3.298834 3.917536 11.047851 2.202771 35 H 2.764326 5.292281 7.051373 9.268678 2.819046 36 H 4.039497 5.460164 6.747510 11.021508 2.763135 37 H 3.252196 6.374544 7.830124 10.137880 3.497058 38 H 3.752270 1.945369 4.033807 9.614919 1.929741 39 H 5.198974 3.496367 4.752029 11.357763 2.709138 40 H 7.576610 5.867035 5.273902 15.005176 4.724270 41 H 7.518786 5.168987 5.457148 13.820708 4.711580 42 H 6.402820 3.227060 2.154165 12.972672 3.908190 43 H 3.358825 7.255779 8.682407 7.738199 5.766142 44 H 7.142338 2.102566 2.149661 12.019727 4.873398 45 H 4.093844 8.330748 10.071643 5.636196 7.082025 46 H 2.452240 5.727646 7.916829 5.653465 4.738222 47 H 5.836951 9.732965 11.645745 3.491018 8.861989 48 H 4.845883 7.644039 9.863178 3.491092 7.148450 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403779 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851786 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803707 2.523871 3.402003 5.991535 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527322 6.982493 5.318024 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153945 6.679941 8.288187 6.583046 4.722114 27 C 5.200569 5.762621 6.971118 5.365751 4.115718 28 C 7.344184 7.806673 9.382509 7.655691 5.970253 29 C 6.562176 7.034746 8.236540 6.632445 5.501238 30 C 7.522262 7.964058 9.362694 7.679832 6.298477 31 C 8.895428 9.286762 10.656460 8.982915 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076710 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636670 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711431 6.238336 5.568110 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978389 45 H 6.339646 6.866898 8.569954 6.883345 4.849163 46 H 4.546819 5.147800 6.111174 4.615925 3.708900 47 H 8.285537 8.718627 10.374656 8.627667 6.868262 48 H 7.027457 7.462322 8.476185 6.967861 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090587 6.840102 4.147090 4.710089 22 C 6.648419 7.243110 1.373371 8.011245 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232262 9.085485 25 C 4.602655 4.080859 7.279434 5.197963 4.728859 26 C 9.106531 9.076491 2.508205 10.473303 10.449350 27 C 8.053277 7.460675 2.478545 9.350381 8.835407 28 C 10.292853 10.057034 3.777479 11.649386 11.439941 29 C 9.369553 8.619360 3.758526 10.646396 9.979762 30 C 10.413992 9.856069 4.267157 11.731389 11.230697 31 C 11.753574 11.064911 5.695692 13.054039 12.426614 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468718 3.612506 5.446813 5.718653 34 H 2.909211 4.161339 4.713276 4.189208 5.156162 35 H 4.551092 3.809520 4.075131 5.572793 4.968532 36 H 3.362496 2.986333 5.339819 4.149278 3.837068 37 H 4.553003 4.616685 4.323594 5.522057 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347714 4.591189 7.109606 3.980427 5.090107 43 H 7.567211 8.278962 2.219678 8.921794 9.548360 44 H 5.483425 4.605831 7.994876 5.958153 5.140186 45 H 9.245728 9.484178 2.740928 10.617959 10.833671 46 H 7.274399 6.487872 2.665989 8.525309 7.850751 47 H 11.234236 11.094219 4.655314 12.600594 12.476500 48 H 9.696827 8.688767 4.628170 10.915100 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859909 2.536360 9.745297 0.000000 25 C 2.089800 7.649701 5.229691 8.000088 0.000000 26 C 8.956154 3.029970 11.059050 1.403609 9.169460 27 C 7.982733 3.768181 9.669796 1.403615 7.768199 28 C 10.003117 4.411596 12.148170 2.425137 10.004586 29 C 9.138547 4.951272 10.892318 2.425992 8.732611 30 C 10.088184 5.212571 12.075769 2.799652 9.808571 31 C 11.323495 6.617430 13.335115 4.228214 10.894387 32 H 4.797787 4.233792 4.856991 5.688928 5.924568 33 H 3.247337 3.775202 6.101400 4.630885 3.889929 34 H 2.645798 4.497219 5.139896 5.981292 4.132591 35 H 6.304744 4.871475 5.719492 4.864050 6.452097 36 H 5.961838 5.803192 4.323034 6.375247 6.415445 37 H 6.876154 4.697794 5.948928 5.370464 7.496865 38 H 3.671177 5.579691 5.076068 5.536369 3.129334 39 H 4.554644 7.206483 3.375042 7.309910 4.103665 40 H 4.637370 8.530626 2.164082 9.965340 5.932464 41 H 5.520200 9.390011 2.146713 9.746080 5.204371 42 H 1.080769 6.922281 4.803368 8.247428 3.149698 43 H 7.584219 1.081200 9.807877 2.945859 8.443367 44 H 3.135141 8.478645 5.778255 8.578742 1.081214 45 H 9.135245 2.738687 11.322551 2.164548 9.573045 46 H 7.324622 4.028950 8.748528 2.148133 7.000866 47 H 10.886035 5.076698 13.148448 3.409854 10.946965 48 H 9.440793 5.892830 11.027259 3.411061 8.805988 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512712 8.386274 33 H 5.731530 4.910534 6.825358 6.149757 7.007731 34 H 7.024381 6.427570 8.244154 7.740416 8.562645 35 H 6.187678 4.660747 7.125542 5.841376 6.979673 36 H 7.661094 6.340287 8.715452 7.574310 8.680291 37 H 6.510421 5.573878 7.606955 6.818145 7.743853 38 H 6.874742 5.163526 7.721815 6.239500 7.448184 39 H 8.704006 6.881464 9.575350 7.946205 9.241389 40 H 11.149884 10.190492 12.375365 11.514551 12.545507 41 H 11.133036 9.363880 12.047857 10.426333 11.729276 42 H 9.279014 8.530654 10.407918 9.744421 10.622068 43 H 2.927627 4.311128 4.259504 5.312229 5.292658 44 H 9.750787 8.196495 10.477625 9.042410 10.155639 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322578 3.301125 0.000000 34 H 9.925578 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501238 4.743044 4.520135 1.775669 37 H 9.049728 2.483912 4.905945 4.855760 1.774302 38 H 8.613345 4.033232 2.566555 3.473929 3.486812 39 H 10.381137 4.310105 4.507686 4.621381 3.490809 40 H 13.895149 4.521077 6.126002 4.662601 6.452906 41 H 12.859394 5.808306 6.570001 6.159629 5.525930 42 H 11.905206 4.726798 3.641129 2.544267 6.711845 43 H 6.626690 5.172364 4.590705 5.262713 5.934192 44 H 11.147124 6.857672 4.779880 5.184206 7.047449 45 H 4.583095 6.842696 5.943346 7.047376 6.647496 46 H 4.597680 5.562931 4.412248 5.915270 3.817440 47 H 2.673675 8.957274 7.720339 9.090137 8.141653 48 H 2.673386 8.041525 6.636344 8.266545 6.066349 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133478 4.671953 2.394813 0.000000 40 H 4.961520 6.181008 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195793 7.016029 4.496750 5.225013 4.233958 43 H 6.849211 5.674944 6.556670 8.261191 9.375903 44 H 7.091618 8.242642 3.648089 4.460363 6.723913 45 H 7.970102 6.712345 7.409532 9.223190 11.207068 46 H 5.513602 4.974499 4.242493 5.853898 9.416098 47 H 9.700365 8.515576 8.757384 10.637758 13.290270 48 H 7.821808 7.237739 6.324346 7.910288 11.839787 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432904 7.586891 0.000000 44 H 5.409542 4.166842 9.274834 0.000000 45 H 11.589671 9.337604 2.281337 10.236735 0.000000 46 H 8.334577 7.935176 4.777525 7.400649 4.298856 47 H 13.105024 11.246248 4.716264 11.429161 2.459480 48 H 10.351816 10.135766 6.332065 8.995454 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933612838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391016197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3129 593. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001217 -0.000001736 -0.000001428 2 9 0.000000818 -0.000001192 0.000000974 3 9 -0.000000692 0.000000883 0.000002671 4 8 -0.000000566 0.000000759 0.000000543 5 7 0.000000422 -0.000000574 0.000002273 6 7 0.000000168 -0.000000159 -0.000001353 7 7 -0.000000223 0.000000206 0.000002705 8 7 0.000000309 -0.000000365 0.000003945 9 7 -0.000000793 0.000001227 -0.000003384 10 6 -0.000000019 0.000000032 0.000000611 11 6 0.000000197 -0.000000203 -0.000000573 12 6 0.000000496 -0.000000699 0.000001185 13 6 -0.000000196 0.000000263 0.000001112 14 6 -0.000000380 0.000000541 -0.000001261 15 6 0.000000429 -0.000000626 -0.000001102 16 6 0.000000253 -0.000000378 0.000001436 17 6 -0.000000831 0.000001115 0.000001459 18 6 0.000000519 -0.000000708 -0.000001853 19 6 0.000000090 -0.000000171 0.000001850 20 6 -0.000000993 0.000001332 0.000002003 21 6 0.000000611 -0.000000945 0.000003164 22 6 0.000001166 -0.000001544 -0.000001936 23 6 -0.000000488 0.000000697 0.000002143 24 6 0.000000203 -0.000000298 -0.000002193 25 6 -0.000000264 0.000000184 0.000003746 26 6 0.000000617 -0.000000761 -0.000002799 27 6 -0.000000365 0.000000581 -0.000001902 28 6 0.000000324 -0.000000377 -0.000003109 29 6 -0.000000656 0.000000966 -0.000002183 30 6 -0.000000301 0.000000489 -0.000002796 31 6 -0.000000630 0.000000874 -0.000003100 32 1 0.000000533 -0.000000730 -0.000000584 33 1 0.000000552 -0.000000805 0.000000883 34 1 0.000000931 -0.000001349 0.000001100 35 1 -0.000000734 0.000001072 -0.000001313 36 1 -0.000000588 0.000000835 -0.000000892 37 1 -0.000000220 0.000000354 -0.000002077 38 1 -0.000000596 0.000000816 0.000001292 39 1 -0.000001154 0.000001608 0.000001337 40 1 0.000000447 -0.000000678 0.000001992 41 1 -0.000001453 0.000001997 0.000002272 42 1 0.000001001 -0.000001523 0.000003118 43 1 0.000001538 -0.000002102 -0.000002201 44 1 -0.000000572 0.000000706 0.000004228 45 1 0.000001065 -0.000001444 -0.000003026 46 1 -0.000000633 0.000000937 -0.000001430 47 1 0.000000576 -0.000000749 -0.000003570 48 1 -0.000001133 0.000001642 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000017 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 18 19 113 DE= -1.05D-11 DEPred=-1.25D-11 R= 8.35D-01 Trust test= 8.35D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00173 0.00261 0.00330 0.00382 0.00644 Eigenvalues --- 0.00687 0.01009 0.01178 0.01482 0.01551 Eigenvalues --- 0.01819 0.01907 0.01919 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02169 0.02179 Eigenvalues --- 0.02184 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02256 0.02269 0.02282 0.02445 Eigenvalues --- 0.02477 0.02513 0.02787 0.03408 0.04065 Eigenvalues --- 0.04907 0.05154 0.05388 0.05628 0.05662 Eigenvalues --- 0.05683 0.05962 0.06255 0.06587 0.06958 Eigenvalues --- 0.07848 0.08598 0.08813 0.09217 0.12403 Eigenvalues --- 0.13927 0.14857 0.15548 0.15976 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16027 Eigenvalues --- 0.16058 0.16112 0.16195 0.16345 0.17217 Eigenvalues --- 0.17786 0.20363 0.20915 0.21688 0.22019 Eigenvalues --- 0.22480 0.22794 0.23170 0.23936 0.24230 Eigenvalues --- 0.24480 0.24798 0.24980 0.25008 0.25262 Eigenvalues --- 0.25401 0.25875 0.26215 0.26453 0.27505 Eigenvalues --- 0.28140 0.28747 0.31025 0.32171 0.32457 Eigenvalues --- 0.33219 0.33808 0.34238 0.34452 0.34456 Eigenvalues --- 0.34571 0.34706 0.34923 0.35258 0.35340 Eigenvalues --- 0.35378 0.35404 0.35467 0.35534 0.35556 Eigenvalues --- 0.35715 0.35912 0.35981 0.36260 0.36352 Eigenvalues --- 0.37630 0.41182 0.41890 0.42179 0.42361 Eigenvalues --- 0.43478 0.44593 0.45014 0.45775 0.46106 Eigenvalues --- 0.46588 0.46715 0.47246 0.47472 0.47865 Eigenvalues --- 0.49088 0.49356 0.49629 0.49887 0.52566 Eigenvalues --- 0.53246 0.53872 0.55291 0.56669 0.61676 Eigenvalues --- 0.63257 0.66793 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.24210306D-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= 1.72642371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 -0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01167 0.00000 0.00000 0.00000 0.00000 -1.01167 D11 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-0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 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 0.000017 0.000004 NO Predicted change in Energy=-2.774290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633126 2.627138 2 9 0 -3.562614 -1.017882 1.751504 3 9 0 -6.953657 -0.906178 -1.480695 4 8 0 -0.769905 0.275550 -1.203633 5 7 0 -2.138741 1.986179 0.763988 6 7 0 1.556313 -1.068447 0.257636 7 7 0 -1.855252 2.696681 -0.349373 8 7 0 -3.726375 3.486134 0.631533 9 7 0 8.613566 0.928111 -1.745827 10 6 0 -1.497813 -0.216167 -0.101792 11 6 0 -0.873094 -1.582566 0.305071 12 6 0 -1.381771 0.793727 1.068037 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802280 -2.536251 -0.888867 15 6 0 0.489297 -1.406005 0.914282 16 6 0 -3.934333 -0.803305 0.467791 17 6 0 -3.417792 -0.208302 -1.772192 18 6 0 2.655889 -0.964239 1.077973 19 6 0 -5.274496 -0.973792 0.158920 20 6 0 -4.752360 -0.368212 -2.134177 21 6 0 -3.260866 2.458883 1.325297 22 6 0 2.411824 -1.233732 2.402342 23 6 0 -5.660374 -0.748565 -1.155943 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836139 3.584628 -0.383378 26 6 0 5.139554 -0.645141 1.221758 27 6 0 3.982843 -0.109135 -0.832832 28 6 0 6.342448 -0.258837 0.652498 29 6 0 5.180357 0.278329 -1.413935 30 6 0 6.367810 0.206442 -0.671248 31 6 0 7.605531 0.604012 -1.263510 32 1 0 -1.531106 -2.008903 1.069149 33 1 0 -0.331251 1.063728 1.198440 34 1 0 -1.765291 0.383514 2.000834 35 1 0 -0.133752 -2.135249 -1.652108 36 1 0 -1.794009 -2.674820 -1.327437 37 1 0 -0.424515 -3.511293 -0.570392 38 1 0 -0.985363 1.225217 -1.278103 39 1 0 -2.686367 0.082954 -2.517842 40 1 0 -5.988726 -1.269220 0.918751 41 1 0 -5.088824 -0.202976 -3.151949 42 1 0 -3.686944 2.036008 2.224017 43 1 0 3.095116 -1.209381 3.239905 44 1 0 -2.900647 4.328058 -1.165794 45 1 0 5.137214 -1.017693 2.241093 46 1 0 3.057368 -0.055761 -1.396089 47 1 0 7.264104 -0.319649 1.222212 48 1 0 5.203993 0.638262 -2.437579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998353 3.467994 6.048781 2.944740 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820846 7 N 5.869884 4.596384 6.344622 2.787403 1.350834 8 N 7.094542 4.644062 5.845449 4.734596 2.188148 9 N 9.345254 12.817081 15.677160 9.421748 11.091924 10 C 3.815816 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593757 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826788 14 C 3.952735 4.110529 6.391153 2.829550 4.997042 15 C 1.749197 4.155666 7.834750 2.983083 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330631 17 C 6.233200 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255102 9.944523 4.298705 5.638441 19 C 6.554623 2.338548 2.347869 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883941 3.515764 5.730090 4.167411 1.340777 22 C 1.712540 6.013659 10.143842 5.040277 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623683 11.078773 5.079776 6.603555 25 C 7.016620 5.125288 6.190751 3.986495 2.087547 26 C 4.702805 8.726242 12.394239 6.453828 7.752868 27 C 4.966828 8.027362 10.984627 4.782686 6.664380 28 C 6.077176 9.994710 13.481691 7.369964 8.774001 29 C 6.285540 9.388275 12.191875 5.953978 7.824915 30 C 6.759532 10.294757 13.392334 7.157876 8.808449 31 C 8.184086 11.681109 14.638914 8.382088 10.048480 32 H 2.797449 2.361093 6.092764 3.311147 4.052533 33 H 3.241735 3.883386 7.410436 2.565852 2.075255 34 H 3.293179 2.292694 6.379930 3.357240 2.058589 35 H 4.400681 4.958849 6.931891 2.533333 5.181088 36 H 4.822416 3.918327 5.456514 3.125508 5.120333 37 H 3.893447 4.632059 7.088369 3.854928 5.911120 38 H 5.145234 4.566425 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331751 3.833088 40 H 6.972799 2.577337 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762140 5.369353 42 H 5.780650 3.092728 5.749154 4.832920 2.128638 43 H 2.449417 6.824763 11.106478 6.073586 6.613246 44 H 7.958341 6.126002 6.627464 4.578680 3.128731 45 H 4.435366 8.713593 12.651218 6.959359 8.009033 46 H 4.893290 7.393049 10.047437 3.846404 5.986233 47 H 6.780830 10.862114 14.484283 8.413340 9.692281 48 H 7.109437 9.856198 12.292656 6.110781 8.122971 6 7 8 9 10 6 N 0.000000 7 N 5.116974 0.000000 8 N 6.985041 2.255330 0.000000 9 N 7.602955 10.708598 12.824565 0.000000 10 C 3.191122 2.945122 4.383068 10.307872 0.000000 11 C 2.483664 4.439019 5.825763 10.025288 1.556553 12 C 3.571663 2.419602 3.596771 10.384732 1.549791 13 C 4.631378 3.311417 4.125778 11.733298 1.531780 14 C 3.005309 5.365015 6.865207 10.069476 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501060 4.152137 4.297598 12.858759 2.570172 17 C 5.440751 3.592335 4.418368 12.084937 2.544919 18 C 1.375819 5.982478 7.793486 6.859209 4.382317 19 C 6.832178 5.042021 4.744575 14.146504 3.860738 20 C 6.783100 4.579556 4.853636 13.434256 3.840023 21 C 6.065243 2.199277 1.324105 12.360308 3.507254 22 C 2.314948 6.420905 7.942946 7.768042 4.753041 23 C 7.360782 5.196079 4.986793 14.384178 4.326846 24 C 2.448970 6.709124 8.678058 5.391744 5.484662 25 C 6.430835 1.323535 1.353612 11.832544 4.039362 26 C 3.734747 7.909711 9.799005 4.832230 6.781626 27 C 2.827976 6.495359 8.631475 4.832498 5.530232 28 C 4.870162 8.771609 10.742739 3.509812 7.876578 29 C 4.212084 7.515418 9.685238 3.509885 6.823797 30 C 5.063464 8.597886 10.693278 2.592093 7.897526 31 C 6.457866 9.732487 11.845248 1.163531 9.213748 32 H 3.327937 4.925424 5.933477 10.929982 2.141521 33 H 2.999030 2.717506 4.209074 9.417900 2.165549 34 H 4.022435 3.298834 3.917536 11.047838 2.202771 35 H 2.764328 5.292281 7.051376 9.268685 2.819046 36 H 4.039499 5.460163 6.747515 11.021514 2.763134 37 H 3.252201 6.374544 7.830128 10.137893 3.497058 38 H 3.752266 1.945368 4.033808 9.614909 1.929741 39 H 5.198975 3.496367 4.752033 11.357764 2.709138 40 H 7.576609 5.867037 5.273909 15.005171 4.724270 41 H 7.518787 5.168988 5.457155 13.820710 4.711580 42 H 6.402815 3.227060 2.154165 12.972649 3.908193 43 H 3.358825 7.255783 8.682408 7.738196 5.766144 44 H 7.142332 2.102566 2.149661 12.019700 4.873399 45 H 4.093840 8.330766 10.071661 5.636196 7.082030 46 H 2.452244 5.727598 7.916782 5.653465 4.738207 47 H 5.836950 9.732974 11.645751 3.491018 8.861992 48 H 4.845886 7.643993 9.863128 3.491092 7.148438 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403775 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803709 2.523871 3.402007 5.991538 5.400927 22 C 3.912917 4.503591 6.154382 4.781117 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570224 3.465678 4.006426 6.469719 6.135867 26 C 6.153943 6.679944 8.288189 6.583041 4.722113 27 C 5.200571 5.762599 6.971112 5.365765 4.115719 28 C 7.344182 7.806672 9.382509 7.655689 5.970252 29 C 6.562178 7.034725 8.236534 6.632459 5.501239 30 C 7.522263 7.964046 9.362692 7.679838 6.298477 31 C 8.895428 9.286748 10.656457 8.982922 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187908 2.617943 34 H 2.745378 1.088794 2.861092 4.219336 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614357 4.907271 40 H 5.161829 5.049957 3.426965 5.636672 6.479468 41 H 5.623756 5.704730 3.426533 5.379607 7.006921 42 H 4.969324 2.862407 3.711435 6.238340 5.568110 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419493 4.448425 4.798488 7.183214 6.978389 45 H 6.339642 6.866911 8.569957 6.883332 4.849160 46 H 4.546824 5.147766 6.111165 4.615949 3.708903 47 H 8.285536 8.718632 10.374658 8.627661 6.868261 48 H 7.027460 7.462292 8.476177 6.967881 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751628 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439584 4.090591 6.840096 4.147095 4.710093 22 C 6.648418 7.243112 1.373371 8.011245 8.523771 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709656 1.467740 9.232261 9.085486 25 C 4.602659 4.080863 7.279430 5.197968 4.728863 26 C 9.106531 9.076493 2.508205 10.473303 10.449351 27 C 8.053270 7.460672 2.478545 9.350376 8.835405 28 C 10.292852 10.057036 3.777478 11.649386 11.439943 29 C 9.369547 8.619358 3.758526 10.646391 9.979761 30 C 10.413988 9.856069 4.267157 11.731386 11.230697 31 C 11.753569 11.064911 5.695692 13.054036 12.426614 32 H 2.755104 3.856808 4.315359 3.989103 4.830077 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909210 4.161337 4.713273 4.189207 5.156160 35 H 4.551095 3.809523 4.075132 5.572796 4.968536 36 H 3.362499 2.986333 5.339820 4.149282 3.837070 37 H 4.553004 4.616685 4.323596 5.522058 5.572668 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347719 4.591193 7.109601 3.980433 5.090112 43 H 7.567210 8.278964 2.219677 8.921793 9.548361 44 H 5.483428 4.605835 7.994872 5.958157 5.140190 45 H 9.245730 9.484181 2.740927 10.617960 10.833674 46 H 7.274390 6.487867 2.665989 8.525303 7.850748 47 H 11.234236 11.094222 4.655314 12.600595 12.476502 48 H 9.696819 8.688762 4.628169 10.915094 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711890 8.834997 0.000000 24 C 7.859899 2.536360 9.745296 0.000000 25 C 2.089800 7.649703 5.229696 8.000078 0.000000 26 C 8.956156 3.029971 11.059051 1.403609 9.169465 27 C 7.982703 3.768179 9.669793 1.403615 7.768166 28 C 10.003115 4.411596 12.148170 2.425137 10.004585 29 C 9.138515 4.951270 10.892315 2.425992 8.732575 30 C 10.088166 5.212569 12.075768 2.799652 9.808552 31 C 11.323473 6.617428 13.335114 4.228213 10.894364 32 H 4.797790 4.233791 4.856989 5.688928 5.924570 33 H 3.247337 3.775204 6.101400 4.630875 3.889929 34 H 2.645798 4.497220 5.139895 5.981286 4.132591 35 H 6.304747 4.871474 5.719495 4.864053 6.452098 36 H 5.961843 5.803191 4.323037 6.375249 6.415448 37 H 6.876156 4.697792 5.948929 5.370469 7.496866 38 H 3.671177 5.579695 5.076068 5.536366 3.129334 39 H 4.554646 7.206485 3.375042 7.309911 4.103668 40 H 4.637375 8.530624 2.164082 9.965338 5.932468 41 H 5.520204 9.390012 2.146713 9.746082 5.204375 42 H 1.080769 6.922281 4.803374 8.247418 3.149698 43 H 7.584220 1.081200 9.807877 2.945857 8.443370 44 H 3.135141 8.478647 5.778260 8.578732 1.081214 45 H 9.135262 2.738690 11.322552 2.164548 9.573065 46 H 7.324578 4.028948 8.748524 2.148134 7.000817 47 H 10.886040 5.076699 13.148450 3.409854 10.946973 48 H 9.440749 5.892827 11.027255 3.411061 8.805938 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076459 7.512714 8.386274 33 H 5.731534 4.910507 6.825357 6.149730 7.007716 34 H 7.024384 6.427551 8.244153 7.740396 8.562634 35 H 6.187672 4.660762 7.125539 5.841391 6.979678 36 H 7.661089 6.340299 8.715450 7.574322 8.680296 37 H 6.510414 5.573900 7.606953 6.818167 7.743862 38 H 6.874747 5.163509 7.721817 6.239483 7.448176 39 H 8.704009 6.881462 9.575353 7.946203 9.241390 40 H 11.149883 10.190487 12.375364 11.514545 12.545503 41 H 11.133038 9.363880 12.047860 10.426334 11.729278 42 H 9.279016 8.530626 10.407915 9.744391 10.622050 43 H 2.927628 4.311124 4.259504 5.312225 5.292655 44 H 9.750792 8.196461 10.477624 9.042373 10.155619 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322562 3.301125 0.000000 34 H 9.925566 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289299 4.727586 0.000000 36 H 9.955208 2.501238 4.743043 4.520135 1.775669 37 H 9.049739 2.483911 4.905944 4.855760 1.774303 38 H 8.613336 4.033232 2.566556 3.473929 3.486811 39 H 10.381137 4.310104 4.507687 4.621380 3.490812 40 H 13.895146 4.521076 6.126002 4.662600 6.452910 41 H 12.859396 5.808304 6.570002 6.159628 5.525934 42 H 11.905185 4.726802 3.641128 2.544267 6.711848 43 H 6.626687 5.172364 4.590708 5.262715 5.934190 44 H 11.147100 6.857673 4.779879 5.184206 7.047450 45 H 4.583095 6.842692 5.943362 7.047388 6.647483 46 H 4.597680 5.562935 4.412207 5.915241 3.817468 47 H 2.673675 8.957272 7.720344 9.090141 8.141646 48 H 2.673386 8.041529 6.636308 8.266519 6.066371 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133477 4.671953 2.394813 0.000000 40 H 4.961524 6.181010 6.006832 4.954202 0.000000 41 H 4.504959 6.274168 4.731746 2.501129 4.303173 42 H 6.195799 7.016033 4.496751 5.225016 4.233964 43 H 6.849210 5.674942 6.556674 8.261194 9.375902 44 H 7.091620 8.242643 3.648089 4.460365 6.723918 45 H 7.970090 6.712326 7.409544 9.223194 11.207069 46 H 5.513623 4.974534 4.242463 5.853893 9.416091 47 H 9.700359 8.515567 8.757391 10.637762 13.290270 48 H 7.821826 7.237770 6.324320 7.910284 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432906 7.586891 0.000000 44 H 5.409547 4.166842 9.274837 0.000000 45 H 11.589673 9.337620 2.281344 10.236755 0.000000 46 H 8.334576 7.935137 4.777521 7.400597 4.298856 47 H 13.105027 11.246252 4.716266 11.429170 2.459481 48 H 10.351816 10.135725 6.332060 8.995400 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934106357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391509869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2455 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3445 2652. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001295 -0.000001718 -0.000001360 2 9 0.000000858 -0.000001200 0.000001045 3 9 -0.000000668 0.000000886 0.000002668 4 8 -0.000000547 0.000000779 0.000000607 5 7 0.000000258 -0.000000463 0.000002394 6 7 0.000000100 -0.000000179 -0.000001442 7 7 -0.000000126 0.000000194 0.000002622 8 7 0.000000249 -0.000000584 0.000004125 9 7 -0.000000796 0.000001211 -0.000003380 10 6 -0.000000074 0.000000041 0.000000535 11 6 0.000000150 -0.000000236 -0.000000623 12 6 0.000000485 -0.000000776 0.000001181 13 6 -0.000000221 0.000000254 0.000001176 14 6 -0.000000381 0.000000588 -0.000001252 15 6 0.000000477 -0.000000598 -0.000001158 16 6 0.000000240 -0.000000341 0.000001237 17 6 -0.000000776 0.000001110 0.000001524 18 6 0.000000520 -0.000000680 -0.000001822 19 6 0.000000092 -0.000000171 0.000001830 20 6 -0.000000974 0.000001341 0.000001991 21 6 0.000000574 -0.000000904 0.000003168 22 6 0.000001104 -0.000001586 -0.000001865 23 6 -0.000000534 0.000000667 0.000002229 24 6 0.000000260 -0.000000295 -0.000002184 25 6 -0.000000153 0.000000238 0.000003643 26 6 0.000000606 -0.000000752 -0.000002775 27 6 -0.000000364 0.000000564 -0.000001910 28 6 0.000000319 -0.000000324 -0.000003214 29 6 -0.000000536 0.000000958 -0.000002174 30 6 -0.000000242 0.000000495 -0.000002818 31 6 -0.000000737 0.000000856 -0.000003051 32 1 0.000000524 -0.000000735 -0.000000570 33 1 0.000000571 -0.000000805 0.000000871 34 1 0.000000949 -0.000001333 0.000001114 35 1 -0.000000743 0.000001060 -0.000001305 36 1 -0.000000579 0.000000837 -0.000000888 37 1 -0.000000217 0.000000352 -0.000002076 38 1 -0.000000597 0.000000805 0.000001283 39 1 -0.000001176 0.000001611 0.000001327 40 1 0.000000455 -0.000000676 0.000001977 41 1 -0.000001455 0.000002002 0.000002261 42 1 0.000001056 -0.000001499 0.000003039 43 1 0.000001517 -0.000002111 -0.000002203 44 1 -0.000000581 0.000000735 0.000004205 45 1 0.000001059 -0.000001410 -0.000003026 46 1 -0.000000661 0.000000913 -0.000001439 47 1 0.000000560 -0.000000731 -0.000003556 48 1 -0.000001141 0.000001608 -0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004205 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000029 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 18 19 114 DE= -2.55D-11 DEPred=-2.77D-12 R= 9.18D+00 Trust test= 9.18D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00120 0.00230 0.00368 0.00423 0.00648 Eigenvalues --- 0.00687 0.01020 0.01280 0.01481 0.01553 Eigenvalues --- 0.01818 0.01909 0.01920 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02170 0.02179 Eigenvalues --- 0.02184 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02442 Eigenvalues --- 0.02486 0.02512 0.02788 0.03404 0.04069 Eigenvalues --- 0.04907 0.05172 0.05397 0.05633 0.05662 Eigenvalues --- 0.05683 0.05957 0.06262 0.06589 0.06972 Eigenvalues --- 0.07848 0.08599 0.08812 0.09221 0.12495 Eigenvalues --- 0.14144 0.14884 0.15614 0.15976 0.16000 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16028 Eigenvalues --- 0.16070 0.16113 0.16213 0.16347 0.17219 Eigenvalues --- 0.17812 0.20370 0.20954 0.21807 0.22061 Eigenvalues --- 0.22519 0.22797 0.23228 0.23985 0.24254 Eigenvalues --- 0.24499 0.24802 0.24984 0.25006 0.25261 Eigenvalues --- 0.25406 0.25882 0.26227 0.26476 0.27540 Eigenvalues --- 0.28146 0.28752 0.31012 0.32158 0.32499 Eigenvalues --- 0.33247 0.33780 0.34237 0.34453 0.34461 Eigenvalues --- 0.34569 0.34728 0.34924 0.35293 0.35340 Eigenvalues --- 0.35387 0.35409 0.35468 0.35539 0.35559 Eigenvalues --- 0.35704 0.35916 0.35991 0.36271 0.36349 Eigenvalues --- 0.37720 0.41252 0.41885 0.42309 0.42436 Eigenvalues --- 0.43490 0.44649 0.45048 0.45795 0.46100 Eigenvalues --- 0.46592 0.46858 0.47335 0.47510 0.47865 Eigenvalues --- 0.49184 0.49387 0.49662 0.50096 0.52547 Eigenvalues --- 0.53353 0.53833 0.55449 0.56721 0.61778 Eigenvalues --- 0.63347 0.66895 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.90488580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19643597D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000462 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-2.495119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633078 2.627139 2 9 0 -3.562624 -1.017912 1.751485 3 9 0 -6.953638 -0.906188 -1.480744 4 8 0 -0.769900 0.275601 -1.203600 5 7 0 -2.138777 1.986176 0.764040 6 7 0 1.556324 -1.068438 0.257631 7 7 0 -1.855285 2.696706 -0.349303 8 7 0 -3.726448 3.486092 0.631581 9 7 0 8.613597 0.928003 -1.745869 10 6 0 -1.497815 -0.216144 -0.101777 11 6 0 -0.873085 -1.582545 0.305065 12 6 0 -1.381793 0.793729 1.068073 13 6 0 -2.971740 -0.418629 -0.466325 14 6 0 -0.802264 -2.536211 -0.888888 15 6 0 0.489304 -1.405983 0.914278 16 6 0 -3.934333 -0.803317 0.467773 17 6 0 -3.417778 -0.208268 -1.772194 18 6 0 2.655897 -0.964219 1.077970 19 6 0 -5.274492 -0.973814 0.158886 20 6 0 -4.752341 -0.368186 -2.134194 21 6 0 -3.260927 2.458840 1.325335 22 6 0 2.411826 -1.233691 2.402343 23 6 0 -5.660360 -0.748567 -1.155976 24 6 0 3.943033 -0.572129 0.491618 25 6 0 -2.836195 3.584628 -0.383310 26 6 0 5.139552 -0.645044 1.221785 27 6 0 3.982876 -0.109256 -0.832881 28 6 0 6.342451 -0.258766 0.652515 29 6 0 5.180394 0.278180 -1.413993 30 6 0 6.367832 0.206388 -0.671274 31 6 0 7.605557 0.603929 -1.263545 32 1 0 -1.531094 -2.008899 1.069137 33 1 0 -0.331277 1.063743 1.198484 34 1 0 -1.765311 0.383496 2.000861 35 1 0 -0.133743 -2.135191 -1.652124 36 1 0 -1.793993 -2.674783 -1.327458 37 1 0 -0.424489 -3.511254 -0.570429 38 1 0 -0.985369 1.225266 -1.278057 39 1 0 -2.686350 0.083009 -2.517833 40 1 0 -5.988726 -1.269263 0.918705 41 1 0 -5.088797 -0.202935 -3.151967 42 1 0 -3.687010 2.035936 2.224039 43 1 0 3.095115 -1.209336 3.239909 44 1 0 -2.900707 4.328072 -1.165713 45 1 0 5.137199 -1.017493 2.241157 46 1 0 3.057412 -0.055956 -1.396163 47 1 0 7.264094 -0.319502 1.222257 48 1 0 5.204045 0.638018 -2.437671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454819 0.000000 3 F 8.770992 4.686018 0.000000 4 O 4.545720 4.266733 6.301750 0.000000 5 N 4.998320 3.467987 6.048778 2.944741 0.000000 6 N 2.562173 5.332708 8.687216 3.058260 4.820881 7 N 5.869848 4.596379 6.344620 2.787406 1.350834 8 N 7.094511 4.644036 5.845408 4.734588 2.188148 9 N 9.345258 12.817115 15.677161 9.421768 11.092021 10 C 3.815799 2.888052 5.669543 1.409145 2.451670 11 C 2.840294 3.105569 6.373358 2.395710 3.814237 12 C 3.593725 2.916353 6.358588 2.409018 1.444781 13 C 4.998335 2.372123 4.137907 2.423557 2.826784 14 C 3.952751 4.110521 6.391140 2.829554 4.997041 15 C 1.749198 4.155675 7.834750 2.983073 4.293731 16 C 5.234937 1.353564 3.594927 3.737805 3.330626 17 C 6.233191 3.618400 3.615846 2.751124 3.589416 18 C 2.536748 6.255119 9.944524 4.298698 5.638465 19 C 6.554626 2.338549 2.347869 4.869163 4.354361 20 C 7.394285 4.115346 2.358422 4.140085 4.557795 21 C 5.883912 3.515739 5.730062 4.167404 1.340777 22 C 1.712540 6.013670 10.143843 5.040255 5.810299 23 C 7.505853 3.595327 1.342716 4.996778 4.854568 24 C 3.975754 7.623704 11.078775 5.079778 6.603602 25 C 7.016585 5.125273 6.190730 3.986491 2.087547 26 C 4.702805 8.726252 12.394237 6.453813 7.752866 27 C 4.966832 8.027401 10.984633 4.782721 6.664505 28 C 6.077178 9.994725 13.481689 7.369956 8.774020 29 C 6.285544 9.388316 12.191880 5.954013 7.825046 30 C 6.759535 10.294786 13.392335 7.157890 8.808529 31 C 8.184089 11.681140 14.638914 8.382105 10.048570 32 H 2.797454 2.361095 6.092770 3.311146 4.052529 33 H 3.241698 3.883387 7.410436 2.565846 2.075255 34 H 3.293150 2.292698 6.379937 3.357239 2.058589 35 H 4.400695 4.958840 6.931868 2.533335 5.181089 36 H 4.822428 3.918311 5.456497 3.125520 5.120330 37 H 3.893475 4.632055 7.088359 3.854930 5.911120 38 H 5.145203 4.566422 6.340695 0.976644 2.465663 39 H 6.426903 4.495215 4.501535 2.331755 3.833089 40 H 6.972807 2.577338 2.611558 5.841825 5.044195 41 H 8.346992 5.199734 2.600997 4.762142 5.369351 42 H 5.780625 3.092696 5.749119 4.832910 2.128637 43 H 2.449415 6.824773 11.106480 6.073562 6.613233 44 H 7.958305 6.125987 6.627441 4.578678 3.128731 45 H 4.435366 8.713592 12.651217 6.959329 8.008979 46 H 4.893295 7.393099 10.047446 3.846469 5.986414 47 H 6.780830 10.862121 14.484279 8.413323 9.692271 48 H 7.109441 9.856247 12.292662 6.110834 8.123147 6 7 8 9 10 6 N 0.000000 7 N 5.117007 0.000000 8 N 6.985074 2.255331 0.000000 9 N 7.602954 10.708698 12.824696 0.000000 10 C 3.191135 2.945123 4.383055 10.307899 0.000000 11 C 2.483664 4.439021 5.825751 10.025285 1.556554 12 C 3.571696 2.419601 3.596769 10.384803 1.549791 13 C 4.631385 3.311416 4.125752 11.733315 1.531780 14 C 3.005296 5.365018 6.865188 10.069441 2.546771 15 C 1.297557 4.891400 6.464123 8.861604 2.529175 16 C 5.501069 4.152134 4.297567 12.858781 2.570171 17 C 5.440751 3.592335 4.418338 12.084941 2.544919 18 C 1.375819 5.982495 7.793515 6.859210 4.382322 19 C 6.832185 5.042018 4.744538 14.146520 3.860738 20 C 6.783099 4.579556 4.853599 13.434255 3.840023 21 C 6.065277 2.199278 1.324104 12.360424 3.507242 22 C 2.314947 6.420889 7.942945 7.768047 4.753032 23 C 7.360783 5.196078 4.986754 14.384183 4.326845 24 C 2.448970 6.709167 8.678116 5.391745 5.484676 25 C 6.430867 1.323535 1.353612 11.832665 4.039355 26 C 3.734753 7.909700 9.799009 4.832229 6.781623 27 C 2.827967 6.495490 8.631620 4.832498 5.530272 28 C 4.870166 8.771621 10.742771 3.509811 7.876582 29 C 4.212077 7.515559 9.685397 3.509885 6.823837 30 C 5.063463 8.597965 10.693381 2.592093 7.897548 31 C 6.457865 9.732579 11.845367 1.163531 9.213773 32 H 3.327936 4.925423 5.933461 10.929978 2.141522 33 H 2.999073 2.717502 4.209079 9.417984 2.165548 34 H 4.022465 3.298834 3.917536 11.047906 2.202772 35 H 2.764318 5.292285 7.051359 9.268652 2.819045 36 H 4.039490 5.460168 6.747488 11.021483 2.763136 37 H 3.252177 6.374547 7.830110 10.137833 3.497058 38 H 3.752282 1.945373 4.033803 9.614956 1.929741 39 H 5.198973 3.496370 4.752008 11.357762 2.709139 40 H 7.576617 5.867034 5.273873 15.005192 4.724269 41 H 7.518782 5.168988 5.457119 13.820700 4.711580 42 H 6.402847 3.227060 2.154165 12.972765 3.908178 43 H 3.358825 7.255761 8.682404 7.738208 5.766134 44 H 7.142363 2.102566 2.149662 12.019827 4.873393 45 H 4.093853 8.330702 10.071607 5.636194 7.082013 46 H 2.452228 5.727797 7.916982 5.653465 4.738269 47 H 5.836956 9.732954 11.645749 3.491017 8.861987 48 H 4.845876 7.644189 9.863344 3.491093 7.148491 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905643 3.060937 0.000000 15 C 1.502804 2.891953 3.854835 2.489371 0.000000 16 C 3.163054 3.070240 1.395389 3.827963 4.486774 17 C 3.560773 3.635429 1.395885 3.611158 4.890495 18 C 3.665164 4.403797 5.861128 4.277683 2.217223 19 C 4.445706 4.370804 2.449854 4.851776 5.829128 20 C 4.740599 4.792197 2.440261 4.674850 6.151833 21 C 4.803699 2.523870 3.401984 5.991522 5.400931 22 C 3.912917 4.503583 6.154378 4.781123 2.437235 23 C 5.074265 5.062727 2.795203 5.183445 6.522002 24 C 4.924504 5.527354 6.982499 5.318013 3.578016 25 C 5.570219 3.465676 4.006411 6.469710 6.135868 26 C 6.153949 6.679943 8.288186 6.583057 4.722118 27 C 5.200563 5.762697 6.971137 5.365707 4.115715 28 C 7.344187 7.806688 9.382511 7.655693 5.970256 29 C 6.562170 7.034824 8.236559 6.632401 5.501235 30 C 7.522261 7.964106 9.362705 7.679810 6.298477 31 C 8.895425 9.286815 10.656472 8.982890 7.708679 32 H 1.094787 2.806602 2.638572 2.154788 2.114118 33 H 2.845100 1.092474 3.455583 4.187913 2.617952 34 H 2.745379 1.088793 2.861098 4.219336 3.076717 35 H 2.163940 4.187562 3.522348 1.090994 2.739772 36 H 2.169374 4.235451 2.686795 1.093193 3.442191 37 H 2.165098 4.704679 4.007950 1.093088 2.733411 38 H 3.225320 2.418202 2.703140 3.785985 3.728869 39 H 3.745765 3.881457 2.131143 3.614354 4.907266 40 H 5.161829 5.049957 3.426965 5.636659 6.479474 41 H 5.623755 5.704730 3.426533 5.379597 7.006916 42 H 4.969310 2.862404 3.711409 6.238317 5.568113 43 H 4.949667 5.363940 7.153189 5.830705 3.498211 44 H 6.419488 4.448424 4.798474 7.183207 6.978389 45 H 6.339657 6.866871 8.569947 6.883379 4.849171 46 H 4.546808 5.147908 6.111203 4.615852 3.708893 47 H 8.285543 8.718626 10.374654 8.627681 6.868266 48 H 7.027447 7.462423 8.476212 6.967798 6.135331 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620375 6.751624 0.000000 19 C 1.385823 2.786130 7.983476 0.000000 20 C 2.762012 1.392004 8.096620 2.428506 0.000000 21 C 3.439557 4.090569 6.840126 4.147066 4.710067 22 C 6.648423 7.243103 1.373371 8.011250 8.523764 23 C 2.370385 2.387640 8.613777 1.388702 1.387840 24 C 7.880794 7.709655 1.467740 9.232271 9.085483 25 C 4.602642 4.080845 7.279452 5.197948 4.728842 26 C 9.106535 9.076485 2.508206 10.473307 10.449344 27 C 8.053298 7.460683 2.478545 9.350396 8.835410 28 C 10.292859 10.057029 3.777480 11.649391 11.439935 29 C 9.369575 8.619368 3.758527 10.646412 9.979765 30 C 10.414007 9.856071 4.267158 11.731400 11.230695 31 C 11.753590 11.064913 5.695693 13.054051 12.426612 32 H 2.755109 3.856814 4.315360 3.989108 4.830083 33 H 4.123332 4.468717 3.612529 5.446813 5.718651 34 H 2.909217 4.161343 4.713295 4.189214 5.156166 35 H 4.551081 3.809506 4.075130 5.572778 4.968516 36 H 3.362483 2.986329 5.339816 4.149263 3.837060 37 H 4.552999 4.616681 4.323585 5.522050 5.572660 38 H 3.982394 2.866322 4.858347 5.029645 4.178772 39 H 3.355127 1.084346 6.524270 3.870423 2.149203 40 H 2.154292 3.869938 8.651469 1.083857 3.414789 41 H 3.846525 2.167050 8.857325 3.404479 1.084606 42 H 3.347686 4.591167 7.109633 3.980396 5.090081 43 H 7.567214 8.278954 2.219679 8.921798 9.548355 44 H 5.483412 4.605818 7.994892 5.958138 5.140169 45 H 9.245727 9.484169 2.740930 10.617960 10.833665 46 H 7.274428 6.487887 2.665988 8.525330 7.850759 47 H 11.234238 11.094210 4.655315 12.600596 12.476492 48 H 9.696855 8.688779 4.628169 10.915120 10.011701 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711862 8.834997 0.000000 24 C 7.859955 2.536361 9.745299 0.000000 25 C 2.089801 7.649692 5.229675 8.000128 0.000000 26 C 8.956163 3.029969 11.059049 1.403609 9.169459 27 C 7.982837 3.768186 9.669804 1.403615 7.768308 28 C 10.003146 4.411597 12.148169 2.425137 10.004606 29 C 9.138660 4.951277 10.892325 2.425993 8.732732 30 C 10.088260 5.212574 12.075773 2.799653 9.808646 31 C 11.323580 6.617434 13.335118 4.228214 10.894474 32 H 4.797775 4.233793 4.856995 5.688928 5.924562 33 H 3.247343 3.775195 6.101399 4.630925 3.889929 34 H 2.645799 4.497217 5.139902 5.981323 4.132591 35 H 6.304733 4.871481 5.719475 4.864040 6.452090 36 H 5.961819 5.803195 4.323020 6.375238 6.415436 37 H 6.876142 4.697803 5.948921 5.370442 7.496858 38 H 3.671174 5.579673 5.076067 5.536382 3.129332 39 H 4.554629 7.206472 3.375042 7.309905 4.103654 40 H 4.637346 8.530634 2.164082 9.965351 5.932449 41 H 5.520179 9.390003 2.146713 9.746074 5.204355 42 H 1.080769 6.922287 4.803339 8.247475 3.149698 43 H 7.584218 1.081200 9.807877 2.945862 8.443355 44 H 3.135141 8.478634 5.778239 8.578781 1.081214 45 H 9.135214 2.738682 11.322549 2.164548 9.573001 46 H 7.324763 4.028956 8.748540 2.148133 7.001022 47 H 10.886041 5.076697 13.148445 3.409854 10.946959 48 H 9.440940 5.892836 11.027269 3.411061 8.806155 26 27 28 29 30 26 C 0.000000 27 C 2.417978 0.000000 28 C 1.385729 2.792194 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810354 6.134344 8.076463 7.512705 8.386272 33 H 5.731533 4.910630 6.825376 6.149851 7.007790 34 H 7.024385 6.427639 8.244170 7.740487 8.562692 35 H 6.187692 4.660699 7.125547 5.841328 6.979651 36 H 7.661105 6.340248 8.715455 7.574270 8.680272 37 H 6.510433 5.573807 7.606953 6.818073 7.743814 38 H 6.874731 5.163583 7.721814 6.239559 7.448213 39 H 8.703996 6.881468 9.575341 7.946208 9.241386 40 H 11.149891 10.190510 12.375373 11.514569 12.545521 41 H 11.133027 9.363876 12.047847 10.426328 11.729268 42 H 9.279028 8.530753 10.407950 9.744529 10.622143 43 H 2.927623 4.311138 4.259505 5.312241 5.292665 44 H 9.750784 8.196607 10.477642 9.042536 10.155716 45 H 1.085285 3.406914 2.133561 3.878242 3.390368 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785023 0.000000 33 H 8.322642 3.301124 0.000000 34 H 9.925629 2.578085 1.778482 0.000000 35 H 8.218913 3.061667 4.289308 4.727589 0.000000 36 H 9.955179 2.501236 4.743047 4.520132 1.775669 37 H 9.049684 2.483913 4.905949 4.855761 1.774302 38 H 8.613379 4.033232 2.566551 3.473930 3.486813 39 H 10.381135 4.310110 4.507685 4.621385 3.490798 40 H 13.895164 4.521081 6.126003 4.662607 6.452893 41 H 12.859386 5.808311 6.569999 6.159634 5.525912 42 H 11.905291 4.726782 3.641135 2.544267 6.711829 43 H 6.626698 5.172365 4.590693 5.262708 5.934199 44 H 11.147215 6.857667 4.779879 5.184206 7.047443 45 H 4.583093 6.842708 5.943311 7.047351 6.647534 46 H 4.597680 5.562920 4.412384 5.915365 3.817355 47 H 2.673674 8.957279 7.720337 9.090137 8.141670 48 H 2.673386 8.041515 6.636464 8.266636 6.066279 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983302 4.821820 0.000000 39 H 3.133482 4.671951 2.394813 0.000000 40 H 4.961503 6.181002 6.006831 4.954202 0.000000 41 H 4.504952 6.274160 4.731745 2.501128 4.303173 42 H 6.195766 7.016012 4.496746 5.224996 4.233926 43 H 6.849215 5.674955 6.556650 8.261179 9.375912 44 H 7.091611 8.242636 3.648088 4.460351 6.723899 45 H 7.970135 6.712394 7.409499 9.223178 11.207072 46 H 5.513538 4.974390 4.242588 5.853909 9.416121 47 H 9.700379 8.515592 8.757370 10.637746 13.290276 48 H 7.821749 7.237640 6.324430 7.910297 11.839810 41 42 43 44 45 41 H 0.000000 42 H 5.989907 0.000000 43 H 10.432896 7.586897 0.000000 44 H 5.409525 4.166842 9.274819 0.000000 45 H 11.589663 9.337579 2.281319 10.236687 0.000000 46 H 8.334577 7.935307 4.777538 7.400809 4.298856 47 H 13.105012 11.246259 4.716261 11.429152 2.459478 48 H 10.351812 10.135905 6.332079 8.995631 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865714 0.0628060 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931980171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389382758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000003 -0.000001 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1657 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 5 cycles NFock= 5 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 0.000001108 -0.000001727 -0.000001593 2 9 0.000000727 -0.000001208 0.000000960 3 9 -0.000000779 0.000000855 0.000002660 4 8 -0.000000614 0.000000683 0.000000284 5 7 0.000000193 -0.000000864 0.000002405 6 7 0.000000271 -0.000000074 -0.000001356 7 7 -0.000000081 0.000000184 0.000002647 8 7 0.000000458 -0.000000237 0.000003925 9 7 -0.000000918 0.000001240 -0.000003341 10 6 0.000000074 -0.000000127 0.000000871 11 6 0.000000150 -0.000000048 -0.000000620 12 6 0.000000671 -0.000000590 0.000001182 13 6 -0.000000184 0.000000339 0.000000850 14 6 -0.000000377 0.000000386 -0.000001293 15 6 0.000000494 -0.000000673 -0.000000824 16 6 0.000000175 -0.000000430 0.000001623 17 6 -0.000000834 0.000001107 0.000001475 18 6 0.000000259 -0.000000773 -0.000001965 19 6 0.000000120 -0.000000173 0.000001882 20 6 -0.000001084 0.000001300 0.000002033 21 6 0.000000907 -0.000000977 0.000003058 22 6 0.000001227 -0.000001595 -0.000001769 23 6 -0.000000297 0.000000789 0.000002077 24 6 0.000000399 -0.000000270 -0.000002152 25 6 -0.000000683 0.000000289 0.000003874 26 6 0.000000736 -0.000000764 -0.000002801 27 6 -0.000000442 0.000000670 -0.000002079 28 6 0.000000164 -0.000000496 -0.000002881 29 6 -0.000000705 0.000000941 -0.000002132 30 6 -0.000000347 0.000000567 -0.000002908 31 6 -0.000000414 0.000000864 -0.000003193 32 1 0.000000565 -0.000000713 -0.000000560 33 1 0.000000521 -0.000000747 0.000000934 34 1 0.000000858 -0.000001414 0.000001030 35 1 -0.000000721 0.000001105 -0.000001306 36 1 -0.000000571 0.000000834 -0.000000886 37 1 -0.000000233 0.000000383 -0.000002078 38 1 -0.000000581 0.000000874 0.000001346 39 1 -0.000001107 0.000001603 0.000001379 40 1 0.000000459 -0.000000684 0.000002015 41 1 -0.000001471 0.000001997 0.000002248 42 1 0.000000953 -0.000001441 0.000003043 43 1 0.000001614 -0.000002070 -0.000002243 44 1 -0.000000545 0.000000697 0.000004203 45 1 0.000001031 -0.000001480 -0.000003011 46 1 -0.000000604 0.000000949 -0.000001430 47 1 0.000000618 -0.000000754 -0.000003545 48 1 -0.000001157 0.000001673 -0.000002039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004203 RMS 0.000001459 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 0.000000069 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 18 19 115 DE= 7.69D-11 DEPred=-2.50D-11 R=-3.08D+00 Trust test=-3.08D+00 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00179 0.00262 0.00354 0.00394 0.00637 Eigenvalues --- 0.00687 0.01014 0.01236 0.01482 0.01552 Eigenvalues --- 0.01819 0.01906 0.01920 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02162 0.02171 0.02178 Eigenvalues --- 0.02184 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02283 0.02441 Eigenvalues --- 0.02485 0.02512 0.02786 0.03397 0.04065 Eigenvalues --- 0.04908 0.05155 0.05334 0.05628 0.05662 Eigenvalues --- 0.05683 0.05958 0.06212 0.06571 0.06977 Eigenvalues --- 0.07848 0.08588 0.08820 0.09215 0.12353 Eigenvalues --- 0.13828 0.14853 0.15615 0.15976 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16009 0.16028 Eigenvalues --- 0.16058 0.16109 0.16193 0.16348 0.17223 Eigenvalues --- 0.17788 0.20367 0.20958 0.21719 0.22025 Eigenvalues --- 0.22472 0.22798 0.23159 0.23887 0.24249 Eigenvalues --- 0.24484 0.24803 0.24978 0.25006 0.25263 Eigenvalues --- 0.25397 0.25866 0.26245 0.26433 0.27513 Eigenvalues --- 0.28150 0.28753 0.30976 0.32143 0.32449 Eigenvalues --- 0.33257 0.33709 0.34235 0.34450 0.34454 Eigenvalues --- 0.34568 0.34705 0.34924 0.35268 0.35339 Eigenvalues --- 0.35375 0.35404 0.35465 0.35537 0.35558 Eigenvalues --- 0.35682 0.35911 0.35978 0.36270 0.36353 Eigenvalues --- 0.37652 0.41040 0.41760 0.42311 0.42422 Eigenvalues --- 0.43482 0.44545 0.45046 0.45795 0.46041 Eigenvalues --- 0.46578 0.46783 0.47124 0.47470 0.47859 Eigenvalues --- 0.49109 0.49393 0.49653 0.49915 0.52542 Eigenvalues --- 0.53374 0.53827 0.55292 0.56738 0.61778 Eigenvalues --- 0.63274 0.66795 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.58939483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36887 0.63113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 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-0.00000 -0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D102 0.02246 0.00000 0.00001 -0.00000 0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 0.00000 0.00784 D104 -3.12117 0.00000 0.00001 -0.00000 0.00001 -3.12116 D105 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D106 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 -0.00000 0.00000 -0.00000 3.13904 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 0.00000 -3.13961 D111 3.12493 0.00000 -0.00000 0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 -0.00000 0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 0.00000 -0.00000 3.13429 D120 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.988193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633116 2.627136 2 9 0 -3.562617 -1.017894 1.751497 3 9 0 -6.953652 -0.906179 -1.480710 4 8 0 -0.769904 0.275565 -1.203624 5 7 0 -2.138751 1.986177 0.764004 6 7 0 1.556316 -1.068445 0.257634 7 7 0 -1.855260 2.696688 -0.349351 8 7 0 -3.726392 3.486124 0.631552 9 7 0 8.613574 0.928081 -1.745839 10 6 0 -1.497814 -0.216161 -0.101788 11 6 0 -0.873092 -1.582561 0.305068 12 6 0 -1.381778 0.793726 1.068048 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802276 -2.536240 -0.888875 15 6 0 0.489298 -1.406001 0.914279 16 6 0 -3.934333 -0.803309 0.467785 17 6 0 -3.417788 -0.208290 -1.772192 18 6 0 2.655891 -0.964234 1.077971 19 6 0 -5.274495 -0.973799 0.158909 20 6 0 -4.752355 -0.368202 -2.134182 21 6 0 -3.260881 2.458871 1.325311 22 6 0 2.411824 -1.233723 2.402342 23 6 0 -5.660371 -0.748564 -1.155953 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836153 3.584629 -0.383354 26 6 0 5.139551 -0.645101 1.221770 27 6 0 3.982853 -0.109181 -0.832850 28 6 0 6.342447 -0.258804 0.652507 29 6 0 5.180369 0.278275 -1.413955 30 6 0 6.367816 0.206427 -0.671256 31 6 0 7.605537 0.603989 -1.263521 32 1 0 -1.531103 -2.008903 1.069144 33 1 0 -0.331258 1.063730 1.198454 34 1 0 -1.765297 0.383506 2.000842 35 1 0 -0.133750 -2.135232 -1.652114 36 1 0 -1.794005 -2.674809 -1.327445 37 1 0 -0.424508 -3.511282 -0.570406 38 1 0 -0.985364 1.225231 -1.278089 39 1 0 -2.686363 0.082973 -2.517839 40 1 0 -5.988726 -1.269234 0.918737 41 1 0 -5.088817 -0.202959 -3.151954 42 1 0 -3.686960 2.035988 2.224027 43 1 0 3.095115 -1.209372 3.239906 44 1 0 -2.900662 4.328064 -1.165766 45 1 0 5.137206 -1.017614 2.241119 46 1 0 3.057383 -0.055837 -1.396117 47 1 0 7.264098 -0.319585 1.222232 48 1 0 5.204010 0.638172 -2.437613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545739 4.266734 6.301749 0.000000 5 N 4.998344 3.467994 6.048780 2.944741 0.000000 6 N 2.562173 5.332697 8.687216 3.058257 4.820855 7 N 5.869874 4.596384 6.344621 2.787404 1.350834 8 N 7.094533 4.644059 5.845441 4.734595 2.188148 9 N 9.345255 12.817091 15.677160 9.421753 11.091951 10 C 3.815811 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593748 2.916355 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952739 4.110526 6.391150 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983080 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233198 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255106 9.944523 4.298703 5.638447 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883932 3.515760 5.730085 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040271 5.810305 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623688 11.078774 5.079776 6.603567 25 C 7.016610 5.125286 6.190747 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453822 7.752861 27 C 4.966829 8.027374 10.984630 4.782698 6.664421 28 C 6.077177 9.994713 13.481690 7.369959 8.774000 29 C 6.285542 9.388288 12.191877 5.953990 7.824957 30 C 6.759533 10.294765 13.392334 7.157879 8.808471 31 C 8.184087 11.681118 14.638913 8.382092 10.048505 32 H 2.797450 2.361092 6.092766 3.311147 4.052532 33 H 3.241724 3.883387 7.410436 2.565851 2.075255 34 H 3.293171 2.292695 6.379931 3.357240 2.058589 35 H 4.400685 4.958845 6.931885 2.533333 5.181088 36 H 4.822419 3.918322 5.456510 3.125511 5.120332 37 H 3.893455 4.632057 7.088367 3.854929 5.911120 38 H 5.145225 4.566425 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833088 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780643 3.092724 5.749148 4.832918 2.128638 43 H 2.449416 6.824765 11.106479 6.073579 6.613242 44 H 7.958331 6.126000 6.627460 4.578680 3.128731 45 H 4.435366 8.713590 12.651217 6.959347 8.009006 46 H 4.893292 7.393066 10.047441 3.846427 5.986297 47 H 6.780830 10.862113 14.484281 8.413332 9.692268 48 H 7.109439 9.856214 12.292658 6.110799 8.123030 6 7 8 9 10 6 N 0.000000 7 N 5.116982 0.000000 8 N 6.985050 2.255330 0.000000 9 N 7.602954 10.708625 12.824599 0.000000 10 C 3.191125 2.945122 4.383066 10.307879 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571672 2.419601 3.596771 10.384752 1.549791 13 C 4.631380 3.311416 4.125773 11.733303 1.531780 14 C 3.005305 5.365016 6.865204 10.069466 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152136 4.297593 12.858765 2.570171 17 C 5.440751 3.592334 4.418362 12.084938 2.544919 18 C 1.375819 5.982481 7.793492 6.859209 4.382318 19 C 6.832180 5.042020 4.744569 14.146508 3.860738 20 C 6.783100 4.579555 4.853629 13.434256 3.840023 21 C 6.065251 2.199277 1.324105 12.360339 3.507252 22 C 2.314948 6.420900 7.942944 7.768044 4.753038 23 C 7.360782 5.196078 4.986785 14.384179 4.326845 24 C 2.448970 6.709135 8.678072 5.391745 5.484666 25 C 6.430843 1.323535 1.353612 11.832576 4.039361 26 C 3.734749 7.909701 9.798997 4.832229 6.781623 27 C 2.827972 6.495402 8.631522 4.832498 5.530245 28 C 4.870163 8.771605 10.742739 3.509812 7.876577 29 C 4.212081 7.515463 9.685288 3.509885 6.823810 30 C 5.063464 8.597907 10.693305 2.592093 7.897532 31 C 6.457865 9.732512 11.845279 1.163531 9.213755 32 H 3.327937 4.925423 5.933474 10.929980 2.141521 33 H 2.999041 2.717505 4.209075 9.417924 2.165549 34 H 4.022443 3.298834 3.917536 11.047857 2.202771 35 H 2.764326 5.292281 7.051373 9.268676 2.819045 36 H 4.039497 5.460165 6.747510 11.021505 2.763135 37 H 3.252194 6.374544 7.830124 10.137875 3.497058 38 H 3.752270 1.945369 4.033807 9.614921 1.929741 39 H 5.198974 3.496366 4.752027 11.357763 2.709138 40 H 7.576611 5.867037 5.273904 15.005177 4.724269 41 H 7.518786 5.168987 5.457147 13.820707 4.711580 42 H 6.402823 3.227060 2.154165 12.972680 3.908190 43 H 3.358825 7.255776 8.682406 7.738201 5.766141 44 H 7.142340 2.102566 2.149661 12.019734 4.873398 45 H 4.093846 8.330736 10.071631 5.636195 7.082022 46 H 2.452237 5.727668 7.916851 5.653465 4.738229 47 H 5.836952 9.732958 11.645737 3.491018 8.861988 48 H 4.845882 7.644059 9.863199 3.491092 7.148456 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827970 4.486771 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403781 5.861125 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803707 2.523871 3.402003 5.991535 5.400928 22 C 3.912917 4.503588 6.154381 4.781119 2.437235 23 C 5.074266 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527325 6.982493 5.318023 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153946 6.679939 8.288187 6.583049 4.722115 27 C 5.200568 5.762631 6.971120 5.365745 4.115717 28 C 7.344184 7.806672 9.382508 7.655693 5.970254 29 C 6.562175 7.034757 8.236542 6.632439 5.501237 30 C 7.522262 7.964063 9.362695 7.679830 6.298477 31 C 8.895427 9.286767 10.656461 8.982913 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088794 2.861093 4.219335 3.076712 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881455 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636668 6.479469 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711431 6.238335 5.568111 43 H 4.949668 5.363948 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339648 6.866891 8.569952 6.883352 4.849164 46 H 4.546817 5.147816 6.111178 4.615913 3.708899 47 H 8.285538 8.718623 10.374655 8.627671 6.868263 48 H 7.027455 7.462336 8.476189 6.967851 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090586 6.840103 4.147090 4.710088 22 C 6.648419 7.243109 1.373371 8.011246 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709655 1.467740 9.232263 9.085485 25 C 4.602656 4.080859 7.279435 5.197964 4.728858 26 C 9.106531 9.076490 2.508205 10.473303 10.449349 27 C 8.053279 7.460676 2.478545 9.350383 8.835407 28 C 10.292853 10.057033 3.777479 11.649386 11.439940 29 C 9.369556 8.619362 3.758526 10.646398 9.979763 30 C 10.413993 9.856069 4.267157 11.731390 11.230697 31 C 11.753575 11.064911 5.695692 13.054040 12.426613 32 H 2.755105 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612508 5.446813 5.718652 34 H 2.909211 4.161338 4.713279 4.189208 5.156161 35 H 4.551091 3.809519 4.075132 5.572791 4.968531 36 H 3.362494 2.986334 5.339819 4.149277 3.837069 37 H 4.553003 4.616685 4.323593 5.522056 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347714 4.591188 7.109608 3.980427 5.090106 43 H 7.567211 8.278962 2.219678 8.921794 9.548360 44 H 5.483426 4.605831 7.994876 5.958154 5.140186 45 H 9.245727 9.484177 2.740928 10.617959 10.833670 46 H 7.274403 6.487875 2.665989 8.525312 7.850753 47 H 11.234235 11.094217 4.655315 12.600594 12.476498 48 H 9.696831 8.688768 4.628169 10.915102 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859913 2.536360 9.745297 0.000000 25 C 2.089800 7.649699 5.229692 8.000090 0.000000 26 C 8.956150 3.029970 11.059050 1.403609 9.169454 27 C 7.982747 3.768182 9.669797 1.403615 7.768212 28 C 10.003116 4.411596 12.148169 2.425137 10.004583 29 C 9.138560 4.951273 10.892319 2.425992 8.732625 30 C 10.088191 5.212571 12.075769 2.799652 9.808577 31 C 11.323502 6.617430 13.335115 4.228214 10.894393 32 H 4.797787 4.233792 4.856991 5.688928 5.924569 33 H 3.247337 3.775201 6.101400 4.630888 3.889929 34 H 2.645798 4.497219 5.139896 5.981296 4.132591 35 H 6.304744 4.871476 5.719490 4.864050 6.452096 36 H 5.961838 5.803192 4.323033 6.375246 6.415446 37 H 6.876154 4.697795 5.948928 5.370461 7.496865 38 H 3.671177 5.579688 5.076068 5.536369 3.129334 39 H 4.554642 7.206482 3.375042 7.309910 4.103664 40 H 4.637370 8.530627 2.164082 9.965341 5.932466 41 H 5.520199 9.390010 2.146713 9.746080 5.204370 42 H 1.080769 6.922282 4.803368 8.247432 3.149698 43 H 7.584218 1.081200 9.807877 2.945859 8.443365 44 H 3.135141 8.478643 5.778256 8.578744 1.081214 45 H 9.135235 2.738686 11.322551 2.164548 9.573033 46 H 7.324642 4.028951 8.748530 2.148133 7.000889 47 H 10.886029 5.076698 13.148447 3.409854 10.946956 48 H 9.440812 5.892831 11.027260 3.411061 8.806010 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512711 8.386274 33 H 5.731527 4.910548 6.825357 6.149769 7.007737 34 H 7.024380 6.427580 8.244155 7.740426 8.562651 35 H 6.187681 4.660740 7.125544 5.841369 6.979671 36 H 7.661097 6.340281 8.715454 7.574304 8.680289 37 H 6.510425 5.573868 7.606957 6.818135 7.743848 38 H 6.874738 5.163534 7.721812 6.239508 7.448186 39 H 8.704005 6.881465 9.575349 7.946205 9.241389 40 H 11.149884 10.190494 12.375365 11.514553 12.545508 41 H 11.133035 9.363880 12.047856 10.426333 11.729275 42 H 9.279012 8.530667 10.407917 9.744434 10.622075 43 H 2.927626 4.311130 4.259504 5.312231 5.292659 44 H 9.750780 8.196509 10.477620 9.042425 10.155644 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322584 3.301124 0.000000 34 H 9.925584 2.578087 1.778482 0.000000 35 H 8.218936 3.061666 4.289301 4.727587 0.000000 36 H 9.955200 2.501237 4.743044 4.520134 1.775669 37 H 9.049723 2.483912 4.905945 4.855760 1.774302 38 H 8.613347 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310106 4.507686 4.621380 3.490809 40 H 13.895150 4.521077 6.126002 4.662601 6.452904 41 H 12.859393 5.808307 6.570001 6.159628 5.525929 42 H 11.905213 4.726798 3.641129 2.544267 6.711844 43 H 6.626691 5.172364 4.590703 5.262713 5.934193 44 H 11.147130 6.857672 4.779879 5.184206 7.047449 45 H 4.583094 6.842698 5.943336 7.047370 6.647504 46 H 4.597680 5.562929 4.412269 5.915285 3.817427 47 H 2.673675 8.957275 7.720334 9.090134 8.141657 48 H 2.673386 8.041523 6.636361 8.266558 6.066338 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671954 2.394813 0.000000 40 H 4.961518 6.181007 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195792 7.016029 4.496750 5.225012 4.233958 43 H 6.849211 5.674945 6.556667 8.261190 9.375904 44 H 7.091619 8.242642 3.648089 4.460362 6.723915 45 H 7.970109 6.712355 7.409524 9.223188 11.207068 46 H 5.513592 4.974481 4.242508 5.853900 9.416101 47 H 9.700369 8.515582 8.757379 10.637756 13.290270 48 H 7.821799 7.237724 6.324357 7.910289 11.839790 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432904 7.586891 0.000000 44 H 5.409542 4.166842 9.274831 0.000000 45 H 11.589670 9.337595 2.281333 10.236721 0.000000 46 H 8.334577 7.935196 4.777528 7.400672 4.298856 47 H 13.105022 11.246243 4.716264 11.429152 2.459480 48 H 10.351815 10.135784 6.332067 8.995477 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932707551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390110972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001226 -0.000001710 -0.000001458 2 9 0.000000830 -0.000001208 0.000001062 3 9 -0.000000638 0.000000884 0.000002683 4 8 -0.000000572 0.000000746 0.000000549 5 7 0.000000313 -0.000000532 0.000002329 6 7 0.000000103 -0.000000182 -0.000001436 7 7 -0.000000127 0.000000231 0.000002669 8 7 0.000000195 -0.000000484 0.000004144 9 7 -0.000000758 0.000001225 -0.000003410 10 6 0.000000003 0.000000025 0.000000613 11 6 0.000000180 -0.000000233 -0.000000610 12 6 0.000000527 -0.000000718 0.000001220 13 6 -0.000000203 0.000000271 0.000001095 14 6 -0.000000370 0.000000553 -0.000001280 15 6 0.000000408 -0.000000618 -0.000001046 16 6 0.000000199 -0.000000355 0.000001292 17 6 -0.000000815 0.000001114 0.000001494 18 6 0.000000547 -0.000000689 -0.000001880 19 6 0.000000127 -0.000000180 0.000001885 20 6 -0.000000957 0.000001340 0.000002006 21 6 0.000000601 -0.000000925 0.000003138 22 6 0.000001125 -0.000001574 -0.000001818 23 6 -0.000000577 0.000000684 0.000002147 24 6 0.000000298 -0.000000278 -0.000002184 25 6 -0.000000163 0.000000166 0.000003650 26 6 0.000000600 -0.000000754 -0.000002756 27 6 -0.000000363 0.000000583 -0.000001965 28 6 0.000000325 -0.000000332 -0.000003173 29 6 -0.000000538 0.000000941 -0.000002139 30 6 -0.000000211 0.000000544 -0.000002908 31 6 -0.000000850 0.000000803 -0.000002979 32 1 0.000000545 -0.000000729 -0.000000582 33 1 0.000000538 -0.000000801 0.000000882 34 1 0.000000942 -0.000001337 0.000001079 35 1 -0.000000747 0.000001060 -0.000001299 36 1 -0.000000568 0.000000838 -0.000000881 37 1 -0.000000226 0.000000364 -0.000002073 38 1 -0.000000595 0.000000821 0.000001293 39 1 -0.000001163 0.000001609 0.000001342 40 1 0.000000447 -0.000000682 0.000001984 41 1 -0.000001465 0.000002001 0.000002255 42 1 0.000001025 -0.000001493 0.000003052 43 1 0.000001556 -0.000002102 -0.000002203 44 1 -0.000000580 0.000000740 0.000004194 45 1 0.000001055 -0.000001423 -0.000003022 46 1 -0.000000647 0.000000919 -0.000001434 47 1 0.000000570 -0.000000737 -0.000003548 48 1 -0.000001152 0.000001613 -0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004194 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000031 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 116 DE= -5.82D-11 DEPred=-3.99D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00121 0.00224 0.00367 0.00429 0.00651 Eigenvalues --- 0.00687 0.01021 0.01268 0.01481 0.01553 Eigenvalues --- 0.01817 0.01907 0.01920 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02170 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02256 0.02270 0.02284 0.02447 Eigenvalues --- 0.02490 0.02514 0.02786 0.03362 0.04083 Eigenvalues --- 0.04910 0.05219 0.05323 0.05635 0.05662 Eigenvalues --- 0.05683 0.05955 0.06064 0.06583 0.06960 Eigenvalues --- 0.07843 0.08615 0.08784 0.09219 0.12547 Eigenvalues --- 0.14210 0.14888 0.15734 0.15979 0.16000 Eigenvalues --- 0.16002 0.16006 0.16009 0.16010 0.16029 Eigenvalues --- 0.16086 0.16115 0.16208 0.16348 0.17204 Eigenvalues --- 0.17805 0.20375 0.20950 0.21838 0.22171 Eigenvalues --- 0.22525 0.22812 0.23310 0.24019 0.24288 Eigenvalues --- 0.24599 0.24801 0.24982 0.25006 0.25274 Eigenvalues --- 0.25451 0.25886 0.26251 0.26519 0.27607 Eigenvalues --- 0.28161 0.28823 0.30996 0.32198 0.32492 Eigenvalues --- 0.33307 0.33747 0.34269 0.34453 0.34462 Eigenvalues --- 0.34564 0.34739 0.34925 0.35323 0.35341 Eigenvalues --- 0.35388 0.35413 0.35469 0.35545 0.35564 Eigenvalues --- 0.35699 0.35917 0.35992 0.36278 0.36358 Eigenvalues --- 0.37860 0.41251 0.42010 0.42334 0.42768 Eigenvalues --- 0.43509 0.44613 0.45067 0.45884 0.46135 Eigenvalues --- 0.46591 0.46967 0.47315 0.47511 0.47878 Eigenvalues --- 0.49233 0.49424 0.49679 0.50641 0.52552 Eigenvalues --- 0.53525 0.53902 0.55555 0.56856 0.61984 Eigenvalues --- 0.63387 0.67017 1.26493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.71382183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67774 0.32226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 -0.00000 0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 -0.00000 0.00000 -0.00000 2.62427 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 0.00000 1.85977 A3 2.09164 0.00000 -0.00000 0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 -0.00000 0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 -0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 -0.00000 0.00000 1.88358 A21 1.91744 0.00000 -0.00000 0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 -0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 0.00000 -0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90664 0.00000 -0.00000 0.00000 -0.00000 1.90664 A27 2.14232 0.00000 -0.00000 0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 -0.00000 -0.00000 0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 -0.00000 0.00000 -0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89372 0.00000 -0.00000 0.00000 -0.00000 1.89372 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 -0.00000 0.00000 2.15534 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 0.00000 2.05809 A44 2.09293 0.00000 -0.00000 0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 -0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 0.00000 2.20620 A48 2.04856 0.00000 -0.00000 0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 -0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12226 0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 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0.00000 2.10858 A73 2.07374 0.00000 -0.00000 0.00000 -0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 0.00000 -0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 -0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 -0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 -0.00000 0.00000 -0.00000 2.09581 A82 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 0.00000 2.09414 A84 3.14162 0.00000 -0.00000 0.00000 0.00000 3.14162 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00514 0.00000 0.00000 -0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 -0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D4 3.12621 0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 -0.00000 0.00000 -0.00000 -2.85307 D6 -0.76850 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.311712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633101 2.627138 2 9 0 -3.562620 -1.017903 1.751492 3 9 0 -6.953647 -0.906184 -1.480723 4 8 0 -0.769903 0.275578 -1.203615 5 7 0 -2.138762 1.986177 0.764016 6 7 0 1.556319 -1.068441 0.257634 7 7 0 -1.855270 2.696694 -0.349334 8 7 0 -3.726411 3.486116 0.631563 9 7 0 8.613583 0.928051 -1.745851 10 6 0 -1.497815 -0.216155 -0.101784 11 6 0 -0.873089 -1.582555 0.305068 12 6 0 -1.381785 0.793727 1.068057 13 6 0 -2.971742 -0.418636 -0.466325 14 6 0 -0.802271 -2.536229 -0.888879 15 6 0 0.489301 -1.405993 0.914280 16 6 0 -3.934334 -0.803314 0.467780 17 6 0 -3.417785 -0.208282 -1.772193 18 6 0 2.655893 -0.964228 1.077971 19 6 0 -5.274494 -0.973807 0.158900 20 6 0 -4.752350 -0.368196 -2.134187 21 6 0 -3.260898 2.458862 1.325320 22 6 0 2.411826 -1.233711 2.402342 23 6 0 -5.660367 -0.748566 -1.155962 24 6 0 3.943027 -0.572128 0.491621 25 6 0 -2.836167 3.584630 -0.383338 26 6 0 5.139552 -0.645082 1.221775 27 6 0 3.982861 -0.109206 -0.832861 28 6 0 6.342449 -0.258792 0.652509 29 6 0 5.180378 0.278242 -1.413969 30 6 0 6.367822 0.206412 -0.671263 31 6 0 7.605545 0.603966 -1.263530 32 1 0 -1.531099 -2.008901 1.069142 33 1 0 -0.331267 1.063735 1.198467 34 1 0 -1.765305 0.383503 2.000848 35 1 0 -0.133747 -2.135217 -1.652117 36 1 0 -1.794000 -2.674800 -1.327449 37 1 0 -0.424499 -3.511272 -0.570413 38 1 0 -0.985367 1.225244 -1.278077 39 1 0 -2.686358 0.082987 -2.517836 40 1 0 -5.988726 -1.269248 0.918724 41 1 0 -5.088810 -0.202950 -3.151959 42 1 0 -3.686978 2.035973 2.224031 43 1 0 3.095116 -1.209358 3.239907 44 1 0 -2.900677 4.328068 -1.165747 45 1 0 5.137204 -1.017573 2.241132 46 1 0 3.057393 -0.055877 -1.396133 47 1 0 7.264097 -0.319559 1.222240 48 1 0 5.204023 0.638118 -2.437633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454818 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545733 4.266734 6.301749 0.000000 5 N 4.998336 3.467993 6.048779 2.944741 0.000000 6 N 2.562173 5.332701 8.687217 3.058258 4.820865 7 N 5.869864 4.596384 6.344621 2.787404 1.350834 8 N 7.094525 4.644056 5.845434 4.734594 2.188148 9 N 9.345256 12.817100 15.677160 9.421759 11.091978 10 C 3.815807 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395710 3.814237 12 C 3.593740 2.916356 6.358587 2.409019 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826786 14 C 3.952743 4.110523 6.391147 2.829552 4.997042 15 C 1.749197 4.155671 7.834751 2.983078 4.293729 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233196 3.618401 3.615846 2.751123 3.589416 18 C 2.536747 6.255111 9.944524 4.298701 5.638455 19 C 6.554626 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140084 4.557795 21 C 5.883926 3.515758 5.730079 4.167409 1.340777 22 C 1.712540 6.013666 10.143843 5.040266 5.810304 23 C 7.505853 3.595327 1.342716 4.996777 4.854569 24 C 3.975754 7.623695 11.078774 5.079777 6.603581 25 C 7.016601 5.125286 6.190744 3.986494 2.087547 26 C 4.702805 8.726247 12.394238 6.453819 7.752865 27 C 4.966830 8.027384 10.984631 4.782707 6.664452 28 C 6.077177 9.994719 13.481690 7.369959 8.774010 29 C 6.285543 9.388299 12.191878 5.953999 7.824990 30 C 6.759534 10.294774 13.392335 7.157884 8.808493 31 C 8.184088 11.681127 14.638914 8.382097 10.048530 32 H 2.797451 2.361092 6.092769 3.311146 4.052531 33 H 3.241714 3.883387 7.410436 2.565851 2.075255 34 H 3.293165 2.292696 6.379931 3.357240 2.058589 35 H 4.400688 4.958842 6.931879 2.533334 5.181088 36 H 4.822422 3.918316 5.456506 3.125514 5.120332 37 H 3.893462 4.632055 7.088365 3.854929 5.911120 38 H 5.145217 4.566425 6.340696 0.976644 2.465661 39 H 6.426910 4.495215 4.501535 2.331753 3.833086 40 H 6.972804 2.577337 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762141 5.369350 42 H 5.780638 3.092720 5.749141 4.832916 2.128638 43 H 2.449416 6.824770 11.106480 6.073573 6.613241 44 H 7.958322 6.125999 6.627456 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959341 8.008999 46 H 4.893293 7.393079 10.047443 3.846442 5.986339 47 H 6.780829 10.862118 14.484281 8.413330 9.692272 48 H 7.109440 9.856227 12.292660 6.110812 8.123072 6 7 8 9 10 6 N 0.000000 7 N 5.116991 0.000000 8 N 6.985059 2.255330 0.000000 9 N 7.602954 10.708653 12.824634 0.000000 10 C 3.191129 2.945123 4.383064 10.307887 0.000000 11 C 2.483664 4.439020 5.825759 10.025286 1.556553 12 C 3.571682 2.419601 3.596770 10.384772 1.549791 13 C 4.631382 3.311417 4.125769 11.733308 1.531780 14 C 3.005302 5.365017 6.865201 10.069456 2.546771 15 C 1.297557 4.891398 6.464123 8.861604 2.529175 16 C 5.501065 4.152137 4.297588 12.858771 2.570171 17 C 5.440751 3.592334 4.418356 12.084939 2.544919 18 C 1.375819 5.982487 7.793501 6.859210 4.382320 19 C 6.832182 5.042020 4.744563 14.146513 3.860738 20 C 6.783100 4.579555 4.853621 13.434255 3.840023 21 C 6.065261 2.199277 1.324105 12.360371 3.507250 22 C 2.314948 6.420897 7.942945 7.768045 4.753037 23 C 7.360783 5.196078 4.986778 14.384181 4.326845 24 C 2.448970 6.709147 8.678088 5.391745 5.484670 25 C 6.430852 1.323535 1.353612 11.832609 4.039360 26 C 3.734750 7.909702 9.799002 4.832229 6.781624 27 C 2.827971 6.495434 8.631556 4.832498 5.530255 28 C 4.870164 8.771613 10.742752 3.509812 7.876580 29 C 4.212080 7.515498 9.685327 3.509885 6.823820 30 C 5.063463 8.597929 10.693332 2.592093 7.897539 31 C 6.457865 9.732538 11.845311 1.163531 9.213762 32 H 3.327936 4.925423 5.933472 10.929979 2.141522 33 H 2.999053 2.717505 4.209075 9.417949 2.165549 34 H 4.022452 3.298834 3.917536 11.047878 2.202771 35 H 2.764323 5.292282 7.051370 9.268666 2.819045 36 H 4.039494 5.460166 6.747505 11.021496 2.763135 37 H 3.252187 6.374545 7.830122 10.137858 3.497058 38 H 3.752274 1.945370 4.033807 9.614934 1.929741 39 H 5.198974 3.496366 4.752022 11.357762 2.709139 40 H 7.576613 5.867037 5.273899 15.005183 4.724269 41 H 7.518785 5.168986 5.457139 13.820704 4.711580 42 H 6.402833 3.227060 2.154165 12.972712 3.908188 43 H 3.358825 7.255772 8.682406 7.738203 5.766139 44 H 7.142348 2.102566 2.149661 12.019768 4.873398 45 H 4.093848 8.330726 10.071624 5.636195 7.082020 46 H 2.452235 5.727713 7.916897 5.653465 4.738243 47 H 5.836953 9.732959 11.645743 3.491018 8.861988 48 H 4.845880 7.644105 9.863250 3.491092 7.148469 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891950 3.854836 2.489371 0.000000 16 C 3.163054 3.070241 1.395389 3.827967 4.486772 17 C 3.560774 3.635428 1.395885 3.611163 4.890497 18 C 3.665164 4.403788 5.861126 4.277685 2.217223 19 C 4.445706 4.370804 2.449854 4.851782 5.829126 20 C 4.740600 4.792196 2.440261 4.674857 6.151835 21 C 4.803706 2.523871 3.401999 5.991532 5.400930 22 C 3.912917 4.503588 6.154380 4.781120 2.437235 23 C 5.074266 5.062726 2.795202 5.183451 6.522003 24 C 4.924504 5.527337 6.982496 5.318019 3.578016 25 C 5.570223 3.465677 4.006421 6.469716 6.135868 26 C 6.153947 6.679943 8.288187 6.583051 4.722116 27 C 5.200567 5.762656 6.971127 5.365731 4.115717 28 C 7.344185 7.806681 9.382510 7.655692 5.970254 29 C 6.562174 7.034782 8.236549 6.632425 5.501236 30 C 7.522262 7.964080 9.362700 7.679822 6.298477 31 C 8.895426 9.286786 10.656465 8.982904 7.708679 32 H 1.094787 2.806603 2.638571 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187911 2.617948 34 H 2.745378 1.088793 2.861094 4.219335 3.076715 35 H 2.163940 4.187560 3.522353 1.090994 2.739771 36 H 2.169375 4.235452 2.686799 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728871 39 H 3.745766 3.881455 2.131143 3.614358 4.907269 40 H 5.161829 5.049957 3.426965 5.636664 6.479471 41 H 5.623757 5.704729 3.426533 5.379604 7.006920 42 H 4.969319 2.862406 3.711426 6.238331 5.568113 43 H 4.949668 5.363947 7.153192 5.830702 3.498211 44 H 6.419492 4.448425 4.798484 7.183213 6.978389 45 H 6.339651 6.866887 8.569951 6.883360 4.849166 46 H 4.546814 5.147850 6.111187 4.615892 3.708897 47 H 8.285540 8.718627 10.374655 8.627673 6.868264 48 H 7.027452 7.462368 8.476197 6.967832 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620371 6.751626 0.000000 19 C 1.385823 2.786129 7.983472 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439576 4.090581 6.840112 4.147086 4.710082 22 C 6.648422 7.243108 1.373371 8.011248 8.523768 23 C 2.370385 2.387640 8.613777 1.388702 1.387840 24 C 7.880788 7.709655 1.467740 9.232267 9.085485 25 C 4.602655 4.080855 7.279441 5.197962 4.728854 26 C 9.106533 9.076489 2.508205 10.473305 10.449347 27 C 8.053287 7.460679 2.478545 9.350388 8.835408 28 C 10.292856 10.057032 3.777479 11.649389 11.439939 29 C 9.369563 8.619364 3.758526 10.646403 9.979764 30 C 10.413999 9.856070 4.267157 11.731394 11.230697 31 C 11.753581 11.064912 5.695692 13.054045 12.426613 32 H 2.755107 3.856812 4.315359 3.989107 4.830082 33 H 4.123331 4.468718 3.612517 5.446813 5.718652 34 H 2.909212 4.161338 4.713287 4.189209 5.156161 35 H 4.551087 3.809515 4.075131 5.572786 4.968526 36 H 3.362489 2.986334 5.339818 4.149271 3.837067 37 H 4.553001 4.616685 4.323589 5.522054 5.572666 38 H 3.982395 2.866322 4.858346 5.029646 4.178772 39 H 3.355127 1.084346 6.524273 3.870423 2.149203 40 H 2.154292 3.869938 8.651465 1.083857 3.414789 41 H 3.846526 2.167050 8.857329 3.404479 1.084606 42 H 3.347709 4.591182 7.109618 3.980421 5.090099 43 H 7.567213 8.278960 2.219678 8.921797 9.548359 44 H 5.483424 4.605828 7.994882 5.958152 5.140182 45 H 9.245728 9.484174 2.740929 10.617960 10.833669 46 H 7.274412 6.487879 2.665988 8.525319 7.850755 47 H 11.234237 11.094215 4.655315 12.600595 12.476496 48 H 9.696840 8.688772 4.628169 10.915109 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711879 8.834998 0.000000 24 C 7.859929 2.536361 9.745298 0.000000 25 C 2.089800 7.649697 5.229689 8.000104 0.000000 26 C 8.956156 3.029970 11.059050 1.403609 9.169457 27 C 7.982779 3.768183 9.669800 1.403615 7.768246 28 C 10.003128 4.411596 12.148170 2.425137 10.004592 29 C 9.138596 4.951274 10.892321 2.425993 8.732663 30 C 10.088217 5.212572 12.075771 2.799653 9.808602 31 C 11.323531 6.617431 13.335116 4.228214 10.894423 32 H 4.797785 4.233792 4.856994 5.688928 5.924568 33 H 3.247338 3.775199 6.101399 4.630904 3.889929 34 H 2.645799 4.497221 5.139896 5.981309 4.132591 35 H 6.304741 4.871477 5.719484 4.864046 6.452095 36 H 5.961833 5.803193 4.323029 6.375243 6.415445 37 H 6.876151 4.697797 5.948926 5.370453 7.496864 38 H 3.671176 5.579683 5.076068 5.536374 3.129333 39 H 4.554638 7.206478 3.375042 7.309908 4.103661 40 H 4.637366 8.530630 2.164082 9.965345 5.932464 41 H 5.520193 9.390009 2.146713 9.746078 5.204365 42 H 1.080769 6.922285 4.803361 8.247449 3.149698 43 H 7.584220 1.081200 9.807878 2.945860 8.443361 44 H 3.135141 8.478640 5.778252 8.578757 1.081214 45 H 9.135230 2.738685 11.322551 2.164548 9.573023 46 H 7.324685 4.028953 8.748533 2.148133 7.000935 47 H 10.886035 5.076697 13.148447 3.409854 10.946959 48 H 9.440858 5.892833 11.027263 3.411061 8.806061 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810351 6.134347 8.076461 7.512709 8.386273 33 H 5.731532 4.910579 6.825367 6.149801 7.007759 34 H 7.024386 6.427604 8.244164 7.740451 8.562669 35 H 6.187684 4.660725 7.125544 5.841355 6.979663 36 H 7.661099 6.340269 8.715453 7.574292 8.680282 37 H 6.510426 5.573846 7.606954 6.818113 7.743835 38 H 6.874736 5.163551 7.721813 6.239526 7.448196 39 H 8.704002 6.881466 9.575346 7.946206 9.241388 40 H 11.149887 10.190500 12.375369 11.514559 12.545513 41 H 11.133032 9.363878 12.047853 10.426331 11.729273 42 H 9.279020 8.530699 10.407931 9.744469 10.622101 43 H 2.927624 4.311133 4.259504 5.312234 5.292661 44 H 9.750782 8.196543 10.477629 9.042464 10.155670 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322608 3.301123 0.000000 34 H 9.925603 2.578086 1.778482 0.000000 35 H 8.218927 3.061666 4.289305 4.727588 0.000000 36 H 9.955191 2.501237 4.743045 4.520133 1.775669 37 H 9.049707 2.483912 4.905947 4.855761 1.774302 38 H 8.613359 4.033232 2.566554 3.473929 3.486812 39 H 10.381136 4.310109 4.507686 4.621380 3.490806 40 H 13.895156 4.521079 6.126002 4.662602 6.452899 41 H 12.859390 5.808310 6.570000 6.159629 5.525924 42 H 11.905243 4.726795 3.641130 2.544267 6.711841 43 H 6.626693 5.172364 4.590700 5.262715 5.934195 44 H 11.147161 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842701 5.943330 7.047367 6.647513 46 H 4.597680 5.562926 4.412312 5.915315 3.817402 47 H 2.673674 8.957276 7.720338 9.090139 8.141660 48 H 2.673386 8.041521 6.636400 8.266588 6.066317 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983299 4.821819 0.000000 39 H 3.133483 4.671955 2.394812 0.000000 40 H 4.961511 6.181005 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731745 2.501128 4.303173 42 H 6.195786 7.016025 4.496749 5.225007 4.233952 43 H 6.849212 5.674948 6.556661 8.261187 9.375908 44 H 7.091618 8.242641 3.648089 4.460358 6.723913 45 H 7.970117 6.712366 7.409516 9.223185 11.207070 46 H 5.513574 4.974449 4.242536 5.853903 9.416109 47 H 9.700371 8.515583 8.757377 10.637752 13.290273 48 H 7.821781 7.237694 6.324383 7.910292 11.839797 41 42 43 44 45 41 H 0.000000 42 H 5.989923 0.000000 43 H 10.432902 7.586895 0.000000 44 H 5.409537 4.166842 9.274827 0.000000 45 H 11.589668 9.337592 2.281328 10.236710 0.000000 46 H 8.334577 7.935236 4.777531 7.400719 4.298856 47 H 13.105019 11.246251 4.716262 11.429153 2.459479 48 H 10.351814 10.135828 6.332071 8.995531 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1930309966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1387713276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2266 83. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001216 -0.000001729 -0.000001439 2 9 0.000000816 -0.000001188 0.000000970 3 9 -0.000000673 0.000000881 0.000002683 4 8 -0.000000586 0.000000755 0.000000511 5 7 0.000000461 -0.000000657 0.000002282 6 7 0.000000247 -0.000000128 -0.000001374 7 7 -0.000000226 0.000000194 0.000002679 8 7 0.000000353 -0.000000332 0.000003891 9 7 -0.000000824 0.000001231 -0.000003372 10 6 0.000000031 0.000000013 0.000000628 11 6 0.000000164 -0.000000155 -0.000000564 12 6 0.000000478 -0.000000663 0.000001172 13 6 -0.000000174 0.000000278 0.000001102 14 6 -0.000000372 0.000000513 -0.000001284 15 6 0.000000450 -0.000000643 -0.000001045 16 6 0.000000213 -0.000000402 0.000001490 17 6 -0.000000870 0.000001114 0.000001429 18 6 0.000000415 -0.000000725 -0.000001843 19 6 0.000000111 -0.000000167 0.000001861 20 6 -0.000001010 0.000001319 0.000002021 21 6 0.000000630 -0.000000919 0.000003143 22 6 0.000001206 -0.000001548 -0.000001947 23 6 -0.000000489 0.000000720 0.000002091 24 6 0.000000229 -0.000000307 -0.000002168 25 6 -0.000000353 0.000000204 0.000003810 26 6 0.000000626 -0.000000770 -0.000002800 27 6 -0.000000404 0.000000594 -0.000001918 28 6 0.000000293 -0.000000437 -0.000002975 29 6 -0.000000757 0.000000970 -0.000002232 30 6 -0.000000355 0.000000480 -0.000002769 31 6 -0.000000435 0.000000921 -0.000003191 32 1 0.000000524 -0.000000733 -0.000000578 33 1 0.000000557 -0.000000799 0.000000887 34 1 0.000000920 -0.000001367 0.000001104 35 1 -0.000000730 0.000001077 -0.000001313 36 1 -0.000000595 0.000000836 -0.000000893 37 1 -0.000000220 0.000000353 -0.000002067 38 1 -0.000000587 0.000000820 0.000001302 39 1 -0.000001137 0.000001605 0.000001339 40 1 0.000000445 -0.000000677 0.000001991 41 1 -0.000001451 0.000001993 0.000002277 42 1 0.000000992 -0.000001523 0.000003130 43 1 0.000001531 -0.000002099 -0.000002220 44 1 -0.000000558 0.000000683 0.000004234 45 1 0.000001057 -0.000001445 -0.000003038 46 1 -0.000000623 0.000000942 -0.000001420 47 1 0.000000590 -0.000000745 -0.000003581 48 1 -0.000001123 0.000001659 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000033 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 18 19 117 DE= 1.23D-11 DEPred=-8.31D-12 R=-1.48D+00 Trust test=-1.48D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00184 0.00262 0.00369 0.00399 0.00646 Eigenvalues --- 0.00687 0.01018 0.01271 0.01483 0.01554 Eigenvalues --- 0.01820 0.01907 0.01918 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02171 0.02180 Eigenvalues --- 0.02184 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02287 0.02440 Eigenvalues --- 0.02487 0.02512 0.02784 0.03370 0.04037 Eigenvalues --- 0.04907 0.05067 0.05317 0.05632 0.05660 Eigenvalues --- 0.05682 0.05966 0.06094 0.06580 0.06970 Eigenvalues --- 0.07842 0.08601 0.08769 0.09221 0.12361 Eigenvalues --- 0.13846 0.14888 0.15629 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16010 0.16028 Eigenvalues --- 0.16087 0.16116 0.16205 0.16343 0.17179 Eigenvalues --- 0.17795 0.20345 0.20977 0.21808 0.22071 Eigenvalues --- 0.22524 0.22801 0.23092 0.23885 0.24232 Eigenvalues --- 0.24465 0.24799 0.24981 0.25007 0.25277 Eigenvalues --- 0.25417 0.25888 0.26254 0.26362 0.27592 Eigenvalues --- 0.28145 0.28716 0.30943 0.32096 0.32506 Eigenvalues --- 0.33165 0.33720 0.34204 0.34453 0.34463 Eigenvalues --- 0.34562 0.34739 0.34925 0.35172 0.35341 Eigenvalues --- 0.35385 0.35406 0.35469 0.35544 0.35560 Eigenvalues --- 0.35701 0.35917 0.35987 0.36247 0.36354 Eigenvalues --- 0.37864 0.41249 0.41863 0.42341 0.42501 Eigenvalues --- 0.43486 0.44621 0.45022 0.45834 0.46135 Eigenvalues --- 0.46585 0.46952 0.47322 0.47508 0.47897 Eigenvalues --- 0.49218 0.49374 0.49675 0.50733 0.52568 Eigenvalues --- 0.53425 0.53895 0.55332 0.56826 0.61991 Eigenvalues --- 0.63408 0.67020 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.94285173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83602253D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 0.00000 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0.00000 -0.00000 -0.00000 0.00296 D86 -3.12642 0.00000 0.00000 0.00000 0.00000 -3.12641 D87 3.13051 -0.00000 0.00000 -0.00001 -0.00001 3.13050 D88 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96773 0.00000 0.00000 0.00004 0.00004 -2.96769 D90 0.17590 0.00000 0.00000 0.00004 0.00004 0.17594 D91 0.18843 0.00000 0.00000 0.00004 0.00004 0.18848 D92 -2.95112 0.00000 0.00000 0.00005 0.00005 -2.95108 D93 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D102 0.02246 0.00000 0.00000 0.00001 0.00001 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.302801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633131 2.627136 2 9 0 -3.562614 -1.017883 1.751504 3 9 0 -6.953659 -0.906174 -1.480694 4 8 0 -0.769905 0.275548 -1.203635 5 7 0 -2.138738 1.986178 0.763988 6 7 0 1.556312 -1.068448 0.257635 7 7 0 -1.855249 2.696680 -0.349373 8 7 0 -3.726368 3.486137 0.631536 9 7 0 8.613563 0.928117 -1.745825 10 6 0 -1.497813 -0.216169 -0.101793 11 6 0 -0.873095 -1.582568 0.305069 12 6 0 -1.381770 0.793724 1.068037 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802281 -2.536253 -0.888869 15 6 0 0.489296 -1.406009 0.914281 16 6 0 -3.934333 -0.803305 0.467792 17 6 0 -3.417793 -0.208301 -1.772192 18 6 0 2.655888 -0.964241 1.077972 19 6 0 -5.274497 -0.973791 0.158920 20 6 0 -4.752361 -0.368210 -2.134176 21 6 0 -3.260861 2.458884 1.325299 22 6 0 2.411824 -1.233737 2.402341 23 6 0 -5.660375 -0.748562 -1.155942 24 6 0 3.943019 -0.572128 0.491625 25 6 0 -2.836134 3.584629 -0.383376 26 6 0 5.139551 -0.645132 1.221761 27 6 0 3.982843 -0.109142 -0.832835 28 6 0 6.342446 -0.258826 0.652501 29 6 0 5.180357 0.278323 -1.413937 30 6 0 6.367808 0.206444 -0.671247 31 6 0 7.605528 0.604016 -1.263509 32 1 0 -1.531107 -2.008905 1.069147 33 1 0 -0.331249 1.063725 1.198439 34 1 0 -1.765290 0.383512 2.000833 35 1 0 -0.133752 -2.135251 -1.652109 36 1 0 -1.794010 -2.674820 -1.327440 37 1 0 -0.424517 -3.511296 -0.570394 38 1 0 -0.985362 1.225215 -1.278104 39 1 0 -2.686368 0.082954 -2.517842 40 1 0 -5.988727 -1.269218 0.918752 41 1 0 -5.088826 -0.202973 -3.151948 42 1 0 -3.686938 2.036011 2.224019 43 1 0 3.095116 -1.209387 3.239904 44 1 0 -2.900642 4.328059 -1.165792 45 1 0 5.137211 -1.017678 2.241099 46 1 0 3.057368 -0.055775 -1.396094 47 1 0 7.264100 -0.319631 1.222218 48 1 0 5.203994 0.638250 -2.437584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545748 4.266735 6.301749 0.000000 5 N 4.998353 3.467995 6.048782 2.944741 0.000000 6 N 2.562173 5.332692 8.687216 3.058255 4.820843 7 N 5.869884 4.596385 6.344622 2.787403 1.350834 8 N 7.094542 4.644065 5.845453 4.734597 2.188148 9 N 9.345254 12.817079 15.677159 9.421746 11.091917 10 C 3.815817 2.888054 5.669544 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593757 2.916356 6.358587 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826788 14 C 3.952734 4.110530 6.391155 2.829549 4.997042 15 C 1.749197 4.155666 7.834750 2.983083 4.293725 16 C 5.234937 1.353564 3.594927 3.737806 3.330632 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255101 9.944522 4.298705 5.638438 19 C 6.554623 2.338548 2.347869 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883940 3.515766 5.730093 4.167412 1.340777 22 C 1.712540 6.013659 10.143841 5.040278 5.810306 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623682 11.078773 5.079775 6.603550 25 C 7.016620 5.125290 6.190753 3.986495 2.087547 26 C 4.702805 8.726240 12.394238 6.453826 7.752860 27 C 4.966828 8.027362 10.984628 4.782687 6.664380 28 C 6.077176 9.994708 13.481690 7.369961 8.773992 29 C 6.285541 9.388275 12.191875 5.953978 7.824913 30 C 6.759532 10.294755 13.392334 7.157874 8.808443 31 C 8.184086 11.681107 14.638913 8.382086 10.048474 32 H 2.797449 2.361093 6.092764 3.311146 4.052533 33 H 3.241735 3.883386 7.410436 2.565853 2.075255 34 H 3.293179 2.292694 6.379929 3.357240 2.058589 35 H 4.400680 4.958850 6.931893 2.533332 5.181088 36 H 4.822415 3.918328 5.456517 3.125506 5.120333 37 H 3.893447 4.632059 7.088371 3.854928 5.911120 38 H 5.145234 4.566425 6.340696 0.976645 2.465660 39 H 6.426916 4.495215 4.501535 2.331751 3.833088 40 H 6.972799 2.577337 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762140 5.369353 42 H 5.780650 3.092732 5.749158 4.832921 2.128638 43 H 2.449417 6.824762 11.106478 6.073587 6.613245 44 H 7.958341 6.126003 6.627466 4.578681 3.128731 45 H 4.435366 8.713590 12.651217 6.959356 8.009022 46 H 4.893291 7.393050 10.047437 3.846406 5.986238 47 H 6.780829 10.862111 14.484282 8.413337 9.692270 48 H 7.109437 9.856198 12.292656 6.110781 8.122972 6 7 8 9 10 6 N 0.000000 7 N 5.116971 0.000000 8 N 6.985039 2.255330 0.000000 9 N 7.602955 10.708591 12.824555 0.000000 10 C 3.191121 2.945122 4.383070 10.307869 0.000000 11 C 2.483664 4.439018 5.825764 10.025287 1.556553 12 C 3.571661 2.419602 3.596771 10.384727 1.549791 13 C 4.631377 3.311417 4.125781 11.733296 1.531780 14 C 3.005309 5.365015 6.865210 10.069476 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501059 4.152137 4.297601 12.858757 2.570172 17 C 5.440751 3.592335 4.418371 12.084936 2.544919 18 C 1.375819 5.982475 7.793482 6.859209 4.382315 19 C 6.832178 5.042021 4.744579 14.146502 3.860738 20 C 6.783101 4.579556 4.853640 13.434255 3.840023 21 C 6.065240 2.199277 1.324105 12.360300 3.507255 22 C 2.314948 6.420904 7.942944 7.768042 4.753040 23 C 7.360782 5.196079 4.986797 14.384177 4.326846 24 C 2.448970 6.709120 8.678053 5.391744 5.484661 25 C 6.430833 1.323535 1.353611 11.832536 4.039363 26 C 3.734747 7.909703 9.798994 4.832229 6.781623 27 C 2.827975 6.495359 8.631474 4.832498 5.530232 28 C 4.870162 8.771600 10.742728 3.509812 7.876575 29 C 4.212083 7.515417 9.685235 3.509884 6.823797 30 C 5.063464 8.597880 10.693270 2.592093 7.897524 31 C 6.457866 9.732481 11.845239 1.163531 9.213746 32 H 3.327937 4.925424 5.933479 10.929982 2.141521 33 H 2.999027 2.717507 4.209073 9.417895 2.165549 34 H 4.022433 3.298834 3.917536 11.047834 2.202770 35 H 2.764328 5.292281 7.051379 9.268686 2.819046 36 H 4.039499 5.460163 6.747518 11.021515 2.763134 37 H 3.252202 6.374544 7.830130 10.137895 3.497058 38 H 3.752265 1.945368 4.033809 9.614905 1.929741 39 H 5.198974 3.496367 4.752036 11.357762 2.709138 40 H 7.576608 5.867037 5.273914 15.005170 4.724270 41 H 7.518787 5.168987 5.457158 13.820709 4.711580 42 H 6.402812 3.227060 2.154165 12.972641 3.908194 43 H 3.358825 7.255782 8.682406 7.738196 5.766144 44 H 7.142330 2.102566 2.149661 12.019691 4.873400 45 H 4.093841 8.330755 10.071647 5.636196 7.082026 46 H 2.452243 5.727604 7.916787 5.653464 4.738209 47 H 5.836950 9.732963 11.645736 3.491018 8.861988 48 H 4.845885 7.643995 9.863129 3.491091 7.148438 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070241 1.395389 3.827975 4.486769 17 C 3.560774 3.635429 1.395885 3.611166 4.890499 18 C 3.665163 4.403773 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851790 5.829124 20 C 4.740601 4.792196 2.440261 4.674862 6.151836 21 C 4.803710 2.523871 3.402009 5.991540 5.400927 22 C 3.912917 4.503589 6.154382 4.781117 2.437235 23 C 5.074266 5.062726 2.795202 5.183459 6.522002 24 C 4.924504 5.527312 6.982490 5.318028 3.578016 25 C 5.570225 3.465678 4.006428 6.469720 6.135867 26 C 6.153944 6.679938 8.288187 6.583044 4.722113 27 C 5.200571 5.762599 6.971112 5.365763 4.115719 28 C 7.344183 7.806666 9.382507 7.655691 5.970253 29 C 6.562177 7.034724 8.236534 6.632457 5.501238 30 C 7.522262 7.964042 9.362690 7.679839 6.298477 31 C 8.895428 9.286744 10.656455 8.982922 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187907 2.617942 34 H 2.745377 1.088794 2.861092 4.219335 3.076709 35 H 2.163940 4.187558 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225319 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881455 2.131143 3.614358 4.907272 40 H 5.161830 5.049957 3.426965 5.636674 6.479468 41 H 5.623757 5.704730 3.426533 5.379609 7.006921 42 H 4.969325 2.862407 3.711438 6.238342 5.568109 43 H 4.949668 5.363950 7.153194 5.830698 3.498211 44 H 6.419493 4.448425 4.798490 7.183216 6.978389 45 H 6.339643 6.866903 8.569955 6.883337 4.849161 46 H 4.546822 5.147770 6.111166 4.615944 3.708902 47 H 8.285536 8.718624 10.374656 8.627665 6.868261 48 H 7.027459 7.462293 8.476177 6.967878 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439587 4.090593 6.840093 4.147098 4.710096 22 C 6.648418 7.243112 1.373371 8.011244 8.523771 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085486 25 C 4.602661 4.080864 7.279427 5.197969 4.728865 26 C 9.106529 9.076492 2.508205 10.473302 10.449351 27 C 8.053270 7.460672 2.478545 9.350376 8.835405 28 C 10.292850 10.057035 3.777479 11.649384 11.439942 29 C 9.369546 8.619358 3.758526 10.646391 9.979761 30 C 10.413987 9.856068 4.267157 11.731385 11.230697 31 C 11.753568 11.064910 5.695692 13.054035 12.426613 32 H 2.755104 3.856808 4.315359 3.989103 4.830077 33 H 4.123331 4.468719 3.612498 5.446813 5.718653 34 H 2.909210 4.161337 4.713271 4.189206 5.156160 35 H 4.551097 3.809525 4.075131 5.572798 4.968539 36 H 3.362501 2.986334 5.339820 4.149284 3.837071 37 H 4.553005 4.616686 4.323597 5.522059 5.572669 38 H 3.982395 2.866323 4.858344 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347723 4.591195 7.109597 3.980437 5.090115 43 H 7.567210 8.278964 2.219678 8.921792 9.548361 44 H 5.483430 4.605837 7.994869 5.958159 5.140192 45 H 9.245728 9.484180 2.740927 10.617958 10.833673 46 H 7.274391 6.487868 2.665989 8.525303 7.850749 47 H 11.234234 11.094220 4.655314 12.600593 12.476501 48 H 9.696819 8.688763 4.628170 10.915094 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711893 8.834997 0.000000 24 C 7.859894 2.536360 9.745296 0.000000 25 C 2.089800 7.649701 5.229698 8.000074 0.000000 26 C 8.956147 3.029971 11.059050 1.403609 9.169455 27 C 7.982703 3.768180 9.669794 1.403615 7.768166 28 C 10.003105 4.411596 12.148169 2.425137 10.004575 29 C 9.138513 4.951270 10.892315 2.425992 8.732574 30 C 10.088159 5.212569 12.075768 2.799652 9.808545 31 C 11.323466 6.617428 13.335113 4.228213 10.894356 32 H 4.797792 4.233791 4.856990 5.688929 5.924571 33 H 3.247336 3.775203 6.101400 4.630871 3.889929 34 H 2.645798 4.497219 5.139894 5.981283 4.132591 35 H 6.304748 4.871473 5.719498 4.864053 6.452099 36 H 5.961845 5.803191 4.323039 6.375250 6.415449 37 H 6.876158 4.697793 5.948931 5.370471 7.496867 38 H 3.671178 5.579694 5.076068 5.536364 3.129334 39 H 4.554648 7.206485 3.375042 7.309911 4.103670 40 H 4.637378 8.530624 2.164082 9.965337 5.932470 41 H 5.520206 9.390013 2.146713 9.746082 5.204377 42 H 1.080769 6.922278 4.803378 8.247413 3.149698 43 H 7.584218 1.081200 9.807877 2.945858 8.443368 44 H 3.135141 8.478646 5.778262 8.578727 1.081214 45 H 9.135249 2.738688 11.322551 2.164548 9.573052 46 H 7.324583 4.028949 8.748525 2.148134 7.000822 47 H 10.886027 5.076698 13.148448 3.409854 10.946959 48 H 9.440750 5.892828 11.027256 3.411061 8.805940 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810348 6.134352 8.076459 7.512713 8.386275 33 H 5.731526 4.910507 6.825349 6.149729 7.007712 34 H 7.024378 6.427551 8.244147 7.740396 8.562631 35 H 6.187674 4.660759 7.125541 5.841388 6.979678 36 H 7.661092 6.340297 8.715452 7.574320 8.680297 37 H 6.510420 5.573898 7.606958 6.818166 7.743865 38 H 6.874743 5.163509 7.721812 6.239483 7.448173 39 H 8.704008 6.881462 9.575352 7.946203 9.241389 40 H 11.149882 10.190487 12.375362 11.514545 12.545502 41 H 11.133038 9.363880 12.047859 10.426334 11.729278 42 H 9.279006 8.530626 10.407905 9.744389 10.622043 43 H 2.927627 4.311125 4.259503 5.312226 5.292655 44 H 9.750782 8.196461 10.477613 9.042371 10.155612 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322557 3.301125 0.000000 34 H 9.925562 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289298 4.727586 0.000000 36 H 9.955208 2.501238 4.743043 4.520135 1.775669 37 H 9.049742 2.483911 4.905943 4.855760 1.774303 38 H 8.613332 4.033232 2.566556 3.473929 3.486811 39 H 10.381136 4.310104 4.507687 4.621379 3.490813 40 H 13.895144 4.521077 6.126002 4.662600 6.452912 41 H 12.859395 5.808304 6.570002 6.159627 5.525936 42 H 11.905178 4.726804 3.641127 2.544267 6.711850 43 H 6.626687 5.172364 4.590707 5.262714 5.934189 44 H 11.147092 6.857674 4.779880 5.184206 7.047451 45 H 4.583095 6.842694 5.943351 7.047380 6.647487 46 H 4.597680 5.562934 4.412211 5.915244 3.817462 47 H 2.673674 8.957273 7.720335 9.090134 8.141649 48 H 2.673386 8.041528 6.636309 8.266519 6.066367 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133477 4.671954 2.394813 0.000000 40 H 4.961526 6.181011 6.006832 4.954202 0.000000 41 H 4.504961 6.274169 4.731746 2.501129 4.303173 42 H 6.195802 7.016035 4.496751 5.225018 4.233969 43 H 6.849210 5.674942 6.556674 8.261195 9.375901 44 H 7.091621 8.242644 3.648089 4.460367 6.723920 45 H 7.970094 6.712334 7.409538 9.223193 11.207067 46 H 5.513618 4.974528 4.242467 5.853894 9.416092 47 H 9.700362 8.515575 8.757385 10.637760 13.290268 48 H 7.821823 7.237766 6.324321 7.910285 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989938 0.000000 43 H 10.432906 7.586888 0.000000 44 H 5.409549 4.166842 9.274835 0.000000 45 H 11.589673 9.337607 2.281341 10.236741 0.000000 46 H 8.334577 7.935140 4.777522 7.400603 4.298856 47 H 13.105026 11.246239 4.716265 11.429156 2.459481 48 H 10.351816 10.135726 6.332061 8.995402 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934199640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391603289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1658 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3574. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3508 2990. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001325 -0.000001746 -0.000001342 2 9 0.000000868 -0.000001196 0.000001035 3 9 -0.000000794 0.000000880 0.000002620 4 8 -0.000000543 0.000000830 0.000000640 5 7 -0.000000096 -0.000000239 0.000002465 6 7 0.000000022 -0.000000260 -0.000001403 7 7 -0.000000012 0.000000123 0.000002590 8 7 0.000000100 -0.000000776 0.000004289 9 7 -0.000000915 0.000001144 -0.000003322 10 6 -0.000000260 0.000000028 0.000000556 11 6 0.000000162 -0.000000283 -0.000000672 12 6 0.000000507 -0.000000824 0.000001144 13 6 -0.000000331 0.000000229 0.000001186 14 6 -0.000000399 0.000000639 -0.000001203 15 6 0.000000477 -0.000000537 -0.000001239 16 6 0.000000406 -0.000000262 0.000001024 17 6 -0.000000595 0.000001107 0.000001747 18 6 0.000000663 -0.000000613 -0.000001863 19 6 0.000000062 -0.000000179 0.000001830 20 6 -0.000000948 0.000001359 0.000001905 21 6 0.000000731 -0.000000957 0.000003207 22 6 0.000001051 -0.000001577 -0.000001833 23 6 -0.000000476 0.000000621 0.000002396 24 6 0.000000256 -0.000000301 -0.000002229 25 6 0.000000058 0.000000262 0.000003540 26 6 0.000000448 -0.000000751 -0.000002795 27 6 -0.000000390 0.000000492 -0.000001738 28 6 0.000000314 -0.000000353 -0.000003119 29 6 -0.000000661 0.000000965 -0.000002255 30 6 -0.000000401 0.000000422 -0.000002739 31 6 -0.000000291 0.000001040 -0.000003268 32 1 0.000000543 -0.000000737 -0.000000566 33 1 0.000000568 -0.000000805 0.000000863 34 1 0.000000967 -0.000001295 0.000001091 35 1 -0.000000757 0.000001045 -0.000001291 36 1 -0.000000562 0.000000829 -0.000000891 37 1 -0.000000210 0.000000334 -0.000002096 38 1 -0.000000584 0.000000798 0.000001253 39 1 -0.000001219 0.000001612 0.000001313 40 1 0.000000462 -0.000000677 0.000001973 41 1 -0.000001468 0.000002007 0.000002241 42 1 0.000001075 -0.000001462 0.000002969 43 1 0.000001523 -0.000002112 -0.000002186 44 1 -0.000000606 0.000000772 0.000004181 45 1 0.000001081 -0.000001400 -0.000003030 46 1 -0.000000656 0.000000917 -0.000001454 47 1 0.000000614 -0.000000722 -0.000003552 48 1 -0.000001109 0.000001610 -0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004289 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000063 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 19 118 DE= 5.00D-12 DEPred=-1.30D-11 R=-3.84D-01 Trust test=-3.84D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-5.93010434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38680 0.61320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 -0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 0.00000 2.06885 R22 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 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3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 0.00000 -0.00000 0.02246 D103 0.00784 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 0.00000 -0.00000 -0.00226 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 0.000025 0.000004 NO Predicted change in Energy=-2.245514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633112 2.627137 2 9 0 -3.562618 -1.017896 1.751497 3 9 0 -6.953652 -0.906180 -1.480712 4 8 0 -0.769904 0.275566 -1.203623 5 7 0 -2.138753 1.986177 0.764005 6 7 0 1.556316 -1.068444 0.257634 7 7 0 -1.855262 2.696689 -0.349349 8 7 0 -3.726395 3.486124 0.631553 9 7 0 8.613576 0.928076 -1.745841 10 6 0 -1.497814 -0.216160 -0.101787 11 6 0 -0.873091 -1.582560 0.305068 12 6 0 -1.381779 0.793726 1.068049 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802275 -2.536238 -0.888875 15 6 0 0.489299 -1.405999 0.914280 16 6 0 -3.934333 -0.803311 0.467784 17 6 0 -3.417788 -0.208289 -1.772192 18 6 0 2.655891 -0.964233 1.077972 19 6 0 -5.274495 -0.973801 0.158908 20 6 0 -4.752354 -0.368201 -2.134183 21 6 0 -3.260884 2.458870 1.325312 22 6 0 2.411825 -1.233721 2.402342 23 6 0 -5.660370 -0.748565 -1.155954 24 6 0 3.943024 -0.572128 0.491622 25 6 0 -2.836155 3.584630 -0.383353 26 6 0 5.139552 -0.645101 1.221769 27 6 0 3.982854 -0.109182 -0.832851 28 6 0 6.342448 -0.258806 0.652506 29 6 0 5.180370 0.278273 -1.413956 30 6 0 6.367817 0.206424 -0.671257 31 6 0 7.605539 0.603985 -1.263522 32 1 0 -1.531102 -2.008903 1.069144 33 1 0 -0.331260 1.063731 1.198456 34 1 0 -1.765299 0.383506 2.000842 35 1 0 -0.133749 -2.135230 -1.652114 36 1 0 -1.794004 -2.674808 -1.327445 37 1 0 -0.424506 -3.511281 -0.570405 38 1 0 -0.985365 1.225233 -1.278088 39 1 0 -2.686362 0.082974 -2.517838 40 1 0 -5.988726 -1.269237 0.918735 41 1 0 -5.088816 -0.202959 -3.151954 42 1 0 -3.686963 2.035987 2.224027 43 1 0 3.095116 -1.209369 3.239906 44 1 0 -2.900663 4.328065 -1.165764 45 1 0 5.137207 -1.017614 2.241119 46 1 0 3.057384 -0.055837 -1.396118 47 1 0 7.264099 -0.319587 1.222231 48 1 0 5.204012 0.638169 -2.437614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545738 4.266735 6.301749 0.000000 5 N 4.998343 3.467994 6.048780 2.944741 0.000000 6 N 2.562173 5.332698 8.687217 3.058257 4.820856 7 N 5.869872 4.596385 6.344622 2.787404 1.350834 8 N 7.094532 4.644060 5.845441 4.734595 2.188148 9 N 9.345255 12.817093 15.677161 9.421755 11.091955 10 C 3.815811 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593747 2.916356 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952740 4.110525 6.391150 2.829551 4.997042 15 C 1.749197 4.155669 7.834751 2.983080 4.293728 16 C 5.234937 1.353564 3.594927 3.737806 3.330631 17 C 6.233198 3.618401 3.615847 2.751123 3.589417 18 C 2.536747 6.255107 9.944523 4.298703 5.638449 19 C 6.554624 2.338548 2.347870 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557796 21 C 5.883931 3.515761 5.730085 4.167410 1.340777 22 C 1.712540 6.013663 10.143843 5.040271 5.810305 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623690 11.078774 5.079777 6.603569 25 C 7.016609 5.125288 6.190748 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453822 7.752863 27 C 4.966830 8.027376 10.984630 4.782699 6.664424 28 C 6.077177 9.994714 13.481690 7.369960 8.774004 29 C 6.285542 9.388290 12.191878 5.953991 7.824961 30 C 6.759533 10.294767 13.392335 7.157881 8.808475 31 C 8.184087 11.681120 14.638914 8.382093 10.048509 32 H 2.797450 2.361092 6.092767 3.311147 4.052532 33 H 3.241722 3.883387 7.410436 2.565852 2.075255 34 H 3.293171 2.292696 6.379930 3.357240 2.058589 35 H 4.400685 4.958845 6.931884 2.533333 5.181088 36 H 4.822419 3.918320 5.456510 3.125512 5.120332 37 H 3.893456 4.632056 7.088368 3.854929 5.911120 38 H 5.145223 4.566425 6.340696 0.976644 2.465661 39 H 6.426912 4.495215 4.501535 2.331752 3.833087 40 H 6.972802 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369351 42 H 5.780643 3.092725 5.749147 4.832918 2.128638 43 H 2.449416 6.824766 11.106479 6.073579 6.613242 44 H 7.958329 6.126001 6.627460 4.578680 3.128731 45 H 4.435366 8.713591 12.651217 6.959347 8.009008 46 H 4.893292 7.393068 10.047441 3.846429 5.986300 47 H 6.780830 10.862115 14.484282 8.413333 9.692272 48 H 7.109439 9.856216 12.292659 6.110801 8.123034 6 7 8 9 10 6 N 0.000000 7 N 5.116984 0.000000 8 N 6.985051 2.255330 0.000000 9 N 7.602954 10.708630 12.824605 0.000000 10 C 3.191126 2.945122 4.383066 10.307881 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571674 2.419601 3.596771 10.384756 1.549791 13 C 4.631380 3.311417 4.125774 11.733304 1.531780 14 C 3.005305 5.365016 6.865204 10.069464 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152137 4.297593 12.858766 2.570172 17 C 5.440751 3.592334 4.418361 12.084938 2.544919 18 C 1.375819 5.982482 7.793494 6.859210 4.382318 19 C 6.832180 5.042021 4.744569 14.146509 3.860738 20 C 6.783101 4.579555 4.853628 13.434256 3.840023 21 C 6.065253 2.199277 1.324105 12.360344 3.507252 22 C 2.314948 6.420900 7.942945 7.768044 4.753038 23 C 7.360782 5.196078 4.986786 14.384180 4.326845 24 C 2.448970 6.709137 8.678075 5.391745 5.484667 25 C 6.430844 1.323535 1.353612 11.832581 4.039361 26 C 3.734749 7.909703 9.798999 4.832230 6.781624 27 C 2.827972 6.495405 8.631525 4.832498 5.530247 28 C 4.870163 8.771608 10.742743 3.509812 7.876578 29 C 4.212081 7.515467 9.685292 3.509885 6.823812 30 C 5.063464 8.597911 10.693309 2.592093 7.897533 31 C 6.457866 9.732517 11.845284 1.163531 9.213757 32 H 3.327937 4.925423 5.933474 10.929980 2.141522 33 H 2.999043 2.717505 4.209074 9.417929 2.165549 34 H 4.022445 3.298834 3.917536 11.047861 2.202771 35 H 2.764325 5.292282 7.051373 9.268674 2.819045 36 H 4.039496 5.460165 6.747510 11.021504 2.763135 37 H 3.252193 6.374545 7.830125 10.137873 3.497058 38 H 3.752271 1.945369 4.033808 9.614924 1.929741 39 H 5.198974 3.496366 4.752027 11.357763 2.709138 40 H 7.576611 5.867037 5.273905 15.005178 4.724269 41 H 7.518786 5.168987 5.457146 13.820707 4.711580 42 H 6.402825 3.227060 2.154165 12.972686 3.908190 43 H 3.358825 7.255776 8.682406 7.738200 5.766141 44 H 7.142341 2.102566 2.149661 12.019739 4.873399 45 H 4.093845 8.330738 10.071633 5.636196 7.082023 46 H 2.452238 5.727671 7.916855 5.653465 4.738230 47 H 5.836952 9.732961 11.645741 3.491018 8.861989 48 H 4.845882 7.644063 9.863204 3.491092 7.148457 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854836 2.489372 0.000000 16 C 3.163054 3.070241 1.395389 3.827970 4.486771 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403782 5.861125 4.277686 2.217222 19 C 4.445707 4.370804 2.449854 4.851785 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402003 5.991535 5.400929 22 C 3.912917 4.503588 6.154381 4.781119 2.437235 23 C 5.074266 5.062726 2.795202 5.183454 6.522003 24 C 4.924504 5.527328 6.982494 5.318022 3.578016 25 C 5.570224 3.465677 4.006424 6.469718 6.135867 26 C 6.153946 6.679941 8.288187 6.583048 4.722115 27 C 5.200568 5.762634 6.971121 5.365743 4.115718 28 C 7.344184 7.806675 9.382509 7.655692 5.970254 29 C 6.562175 7.034760 8.236543 6.632438 5.501237 30 C 7.522262 7.964066 9.362696 7.679829 6.298477 31 C 8.895427 9.286771 10.656462 8.982911 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088793 2.861093 4.219335 3.076712 35 H 2.163940 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745765 3.881455 2.131143 3.614358 4.907270 40 H 5.161829 5.049957 3.426965 5.636668 6.479470 41 H 5.623757 5.704729 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711431 6.238335 5.568112 43 H 4.949668 5.363948 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339648 6.866893 8.569952 6.883351 4.849164 46 H 4.546817 5.147819 6.111179 4.615912 3.708899 47 H 8.285538 8.718626 10.374656 8.627670 6.868263 48 H 7.027455 7.462340 8.476190 6.967850 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090586 6.840105 4.147091 4.710087 22 C 6.648420 7.243109 1.373371 8.011247 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880785 7.709656 1.467740 9.232264 9.085485 25 C 4.602657 4.080859 7.279436 5.197965 4.728858 26 C 9.106531 9.076490 2.508205 10.473304 10.449349 27 C 8.053280 7.460676 2.478545 9.350383 8.835407 28 C 10.292854 10.057033 3.777479 11.649387 11.439940 29 C 9.369557 8.619362 3.758526 10.646399 9.979763 30 C 10.413994 9.856070 4.267157 11.731391 11.230697 31 C 11.753576 11.064912 5.695692 13.054041 12.426613 32 H 2.755106 3.856811 4.315359 3.989105 4.830080 33 H 4.123331 4.468718 3.612510 5.446813 5.718652 34 H 2.909211 4.161338 4.713281 4.189208 5.156160 35 H 4.551090 3.809519 4.075131 5.572790 4.968531 36 H 3.362493 2.986334 5.339819 4.149276 3.837069 37 H 4.553002 4.616686 4.323592 5.522056 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404480 1.084606 42 H 3.347714 4.591187 7.109610 3.980427 5.090105 43 H 7.567212 8.278962 2.219678 8.921795 9.548360 44 H 5.483427 4.605831 7.994877 5.958155 5.140186 45 H 9.245728 9.484177 2.740928 10.617959 10.833670 46 H 7.274404 6.487875 2.665989 8.525313 7.850753 47 H 11.234236 11.094217 4.655315 12.600595 12.476499 48 H 9.696832 8.688769 4.628170 10.915103 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859916 2.536360 9.745297 0.000000 25 C 2.089800 7.649698 5.229692 8.000093 0.000000 26 C 8.956153 3.029970 11.059050 1.403609 9.169457 27 C 7.982750 3.768182 9.669798 1.403615 7.768216 28 C 10.003120 4.411596 12.148170 2.425137 10.004586 29 C 9.138565 4.951273 10.892319 2.425992 8.732629 30 C 10.088195 5.212571 12.075770 2.799652 9.808581 31 C 11.323507 6.617430 13.335116 4.228214 10.894398 32 H 4.797787 4.233792 4.856992 5.688928 5.924569 33 H 3.247337 3.775201 6.101399 4.630891 3.889929 34 H 2.645798 4.497220 5.139895 5.981299 4.132591 35 H 6.304744 4.871476 5.719489 4.864049 6.452097 36 H 5.961838 5.803192 4.323033 6.375246 6.415447 37 H 6.876154 4.697795 5.948928 5.370460 7.496865 38 H 3.671177 5.579687 5.076068 5.536370 3.129334 39 H 4.554642 7.206481 3.375042 7.309909 4.103664 40 H 4.637371 8.530628 2.164082 9.965342 5.932467 41 H 5.520198 9.390010 2.146713 9.746080 5.204370 42 H 1.080769 6.922283 4.803367 8.247435 3.149698 43 H 7.584219 1.081200 9.807877 2.945859 8.443364 44 H 3.135141 8.478642 5.778257 8.578746 1.081214 45 H 9.135238 2.738686 11.322551 2.164548 9.573035 46 H 7.324646 4.028951 8.748530 2.148133 7.000892 47 H 10.886032 5.076698 13.148448 3.409854 10.946960 48 H 9.440817 5.892831 11.027261 3.411061 8.806015 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512711 8.386274 33 H 5.731530 4.910552 6.825360 6.149773 7.007741 34 H 7.024383 6.427583 8.244158 7.740430 8.562654 35 H 6.187680 4.660739 7.125543 5.841368 6.979669 36 H 7.661096 6.340280 8.715453 7.574303 8.680288 37 H 6.510423 5.573866 7.606955 6.818133 7.743846 38 H 6.874739 5.163535 7.721813 6.239510 7.448187 39 H 8.704004 6.881465 9.575349 7.946205 9.241389 40 H 11.149885 10.190495 12.375366 11.514554 12.545509 41 H 11.133035 9.363879 12.047856 10.426332 11.729275 42 H 9.279015 8.530671 10.407921 9.744438 10.622079 43 H 2.927626 4.311130 4.259504 5.312231 5.292659 44 H 9.750782 8.196512 10.477623 9.042429 10.155648 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322589 3.301124 0.000000 34 H 9.925588 2.578087 1.778482 0.000000 35 H 8.218934 3.061666 4.289302 4.727587 0.000000 36 H 9.955198 2.501237 4.743044 4.520134 1.775669 37 H 9.049721 2.483912 4.905945 4.855760 1.774302 38 H 8.613349 4.033232 2.566555 3.473929 3.486812 39 H 10.381136 4.310107 4.507686 4.621380 3.490809 40 H 13.895152 4.521078 6.126002 4.662601 6.452904 41 H 12.859393 5.808308 6.570001 6.159628 5.525928 42 H 11.905218 4.726799 3.641129 2.544267 6.711844 43 H 6.626691 5.172364 4.590703 5.262715 5.934193 44 H 11.147135 6.857673 4.779879 5.184206 7.047449 45 H 4.583094 6.842698 5.943339 7.047373 6.647503 46 H 4.597680 5.562929 4.412273 5.915288 3.817425 47 H 2.673675 8.957275 7.720337 9.090138 8.141656 48 H 2.673386 8.041523 6.636365 8.266562 6.066337 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821819 0.000000 39 H 3.133481 4.671955 2.394813 0.000000 40 H 4.961517 6.181007 6.006832 4.954202 0.000000 41 H 4.504960 6.274168 4.731746 2.501129 4.303173 42 H 6.195792 7.016029 4.496750 5.225011 4.233959 43 H 6.849211 5.674946 6.556666 8.261190 9.375905 44 H 7.091620 8.242642 3.648089 4.460361 6.723917 45 H 7.970108 6.712354 7.409525 9.223188 11.207069 46 H 5.513591 4.974479 4.242509 5.853900 9.416102 47 H 9.700368 8.515580 8.757380 10.637756 13.290271 48 H 7.821798 7.237722 6.324360 7.910289 11.839791 41 42 43 44 45 41 H 0.000000 42 H 5.989928 0.000000 43 H 10.432904 7.586893 0.000000 44 H 5.409542 4.166842 9.274830 0.000000 45 H 11.589670 9.337598 2.281333 10.236722 0.000000 46 H 8.334577 7.935199 4.777528 7.400675 4.298856 47 H 13.105022 11.246247 4.716263 11.429155 2.459480 48 H 10.351815 10.135789 6.332067 8.995482 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931554773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388958227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3410. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3165 2865. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3410. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2414 761. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001236 -0.000001732 -0.000001411 2 9 0.000000838 -0.000001194 0.000001002 3 9 -0.000000640 0.000000888 0.000002687 4 8 -0.000000565 0.000000771 0.000000564 5 7 0.000000507 -0.000000578 0.000002196 6 7 0.000000175 -0.000000161 -0.000001367 7 7 -0.000000263 0.000000199 0.000002711 8 7 0.000000265 -0.000000340 0.000003938 9 7 -0.000000810 0.000001225 -0.000003375 10 6 0.000000020 0.000000060 0.000000588 11 6 0.000000193 -0.000000212 -0.000000575 12 6 0.000000470 -0.000000703 0.000001192 13 6 -0.000000150 0.000000270 0.000001136 14 6 -0.000000372 0.000000555 -0.000001266 15 6 0.000000415 -0.000000614 -0.000001120 16 6 0.000000220 -0.000000388 0.000001457 17 6 -0.000000875 0.000001115 0.000001397 18 6 0.000000536 -0.000000693 -0.000001826 19 6 0.000000065 -0.000000171 0.000001831 20 6 -0.000000990 0.000001327 0.000002022 21 6 0.000000580 -0.000000926 0.000003186 22 6 0.000001176 -0.000001548 -0.000001963 23 6 -0.000000527 0.000000699 0.000002113 24 6 0.000000214 -0.000000304 -0.000002180 25 6 -0.000000201 0.000000147 0.000003750 26 6 0.000000559 -0.000000768 -0.000002817 27 6 -0.000000374 0.000000566 -0.000001855 28 6 0.000000325 -0.000000405 -0.000003036 29 6 -0.000000725 0.000000978 -0.000002237 30 6 -0.000000346 0.000000475 -0.000002765 31 6 -0.000000505 0.000000911 -0.000003161 32 1 0.000000515 -0.000000734 -0.000000574 33 1 0.000000551 -0.000000812 0.000000876 34 1 0.000000933 -0.000001354 0.000001115 35 1 -0.000000736 0.000001068 -0.000001312 36 1 -0.000000593 0.000000836 -0.000000894 37 1 -0.000000221 0.000000354 -0.000002071 38 1 -0.000000599 0.000000802 0.000001298 39 1 -0.000001154 0.000001605 0.000001335 40 1 0.000000448 -0.000000675 0.000001990 41 1 -0.000001446 0.000001993 0.000002283 42 1 0.000000996 -0.000001537 0.000003145 43 1 0.000001523 -0.000002108 -0.000002208 44 1 -0.000000578 0.000000707 0.000004226 45 1 0.000001071 -0.000001443 -0.000003038 46 1 -0.000000632 0.000000944 -0.000001430 47 1 0.000000590 -0.000000748 -0.000003581 48 1 -0.000001118 0.000001654 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000027 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= -4.09D-11 DEPred=-2.25D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.27079541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67328 0.32672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 -0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 -0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 -0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 -0.00000 0.00000 2.26709 A6 1.95539 0.00000 -0.00000 0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 0.00000 1.79109 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 0.00000 1.90091 A11 1.93595 0.00000 -0.00000 0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 -0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 0.00000 1.85777 A18 1.92589 0.00000 -0.00000 0.00000 -0.00000 1.92589 A19 1.90686 0.00000 -0.00000 0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 0.00000 1.91744 A22 1.90176 0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 0.00000 2.14232 A28 2.10620 0.00000 -0.00000 0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 -0.00000 0.00000 0.00000 2.03461 A30 1.92329 0.00000 -0.00000 0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 0.00000 -0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 0.00000 2.13214 A43 2.05809 -0.00000 -0.00000 0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 -0.00000 0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 0.00000 -0.00000 2.12336 A51 2.06628 0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 0.00000 -0.00000 0.00000 -0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 0.00000 2.10888 A59 2.25273 0.00000 -0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 -0.00000 0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 -0.00000 0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 -0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 -0.00000 0.00000 2.07581 A66 2.00350 0.00000 -0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 -0.00000 0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 0.00000 2.15720 A69 2.10808 0.00000 -0.00000 0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 -0.00000 0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 -0.00000 0.00000 2.07534 A72 2.10858 0.00000 -0.00000 0.00000 -0.00000 2.10858 A73 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3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13429 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.796404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633116 2.627137 2 9 0 -3.562617 -1.017891 1.751499 3 9 0 -6.953653 -0.906179 -1.480707 4 8 0 -0.769904 0.275561 -1.203626 5 7 0 -2.138749 1.986178 0.764000 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855259 2.696687 -0.349356 8 7 0 -3.726389 3.486127 0.631547 9 7 0 8.613573 0.928087 -1.745837 10 6 0 -1.497814 -0.216162 -0.101789 11 6 0 -0.873092 -1.582562 0.305069 12 6 0 -1.381777 0.793726 1.068046 13 6 0 -2.971743 -0.418640 -0.466324 14 6 0 -0.802276 -2.536242 -0.888873 15 6 0 0.489298 -1.406001 0.914281 16 6 0 -3.934333 -0.803309 0.467786 17 6 0 -3.417789 -0.208293 -1.772192 18 6 0 2.655890 -0.964234 1.077972 19 6 0 -5.274496 -0.973798 0.158911 20 6 0 -4.752356 -0.368205 -2.134181 21 6 0 -3.260879 2.458874 1.325307 22 6 0 2.411825 -1.233724 2.402342 23 6 0 -5.660371 -0.748565 -1.155951 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836150 3.584629 -0.383360 26 6 0 5.139552 -0.645113 1.221766 27 6 0 3.982851 -0.109168 -0.832845 28 6 0 6.342448 -0.258814 0.652504 29 6 0 5.180366 0.278290 -1.413950 30 6 0 6.367815 0.206430 -0.671254 31 6 0 7.605536 0.603993 -1.263519 32 1 0 -1.531103 -2.008903 1.069146 33 1 0 -0.331258 1.063730 1.198451 34 1 0 -1.765297 0.383509 2.000840 35 1 0 -0.133750 -2.135236 -1.652112 36 1 0 -1.794005 -2.674812 -1.327443 37 1 0 -0.424509 -3.511285 -0.570401 38 1 0 -0.985364 1.225228 -1.278092 39 1 0 -2.686364 0.082968 -2.517839 40 1 0 -5.988726 -1.269231 0.918740 41 1 0 -5.088818 -0.202964 -3.151953 42 1 0 -3.686958 2.035993 2.224023 43 1 0 3.095116 -1.209373 3.239906 44 1 0 -2.900658 4.328063 -1.165773 45 1 0 5.137209 -1.017637 2.241111 46 1 0 3.057379 -0.055815 -1.396109 47 1 0 7.264100 -0.319605 1.222226 48 1 0 5.204006 0.638197 -2.437604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545741 4.266735 6.301749 0.000000 5 N 4.998346 3.467994 6.048781 2.944741 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820853 7 N 5.869876 4.596385 6.344622 2.787404 1.350834 8 N 7.094535 4.644060 5.845444 4.734595 2.188148 9 N 9.345255 12.817089 15.677160 9.421753 11.091946 10 C 3.815812 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593750 2.916356 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110527 6.391151 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330631 17 C 6.233199 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255106 9.944523 4.298703 5.638446 19 C 6.554624 2.338548 2.347870 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883934 3.515762 5.730086 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040273 5.810306 23 C 7.505853 3.595327 1.342716 4.996776 4.854570 24 C 3.975753 7.623688 11.078774 5.079776 6.603565 25 C 7.016612 5.125288 6.190749 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453824 7.752865 27 C 4.966829 8.027371 10.984629 4.782695 6.664411 28 C 6.077177 9.994713 13.481690 7.369961 8.774003 29 C 6.285542 9.388285 12.191877 5.953987 7.824947 30 C 6.759533 10.294764 13.392335 7.157879 8.808467 31 C 8.184087 11.681117 14.638914 8.382092 10.048501 32 H 2.797450 2.361092 6.092766 3.311147 4.052532 33 H 3.241726 3.883387 7.410436 2.565852 2.075255 34 H 3.293173 2.292695 6.379930 3.357240 2.058589 35 H 4.400684 4.958846 6.931886 2.533333 5.181088 36 H 4.822418 3.918322 5.456511 3.125510 5.120332 37 H 3.893453 4.632057 7.088368 3.854929 5.911120 38 H 5.145226 4.566425 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833088 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780645 3.092726 5.749149 4.832918 2.128638 43 H 2.449417 6.824766 11.106479 6.073581 6.613244 44 H 7.958333 6.126001 6.627462 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959351 8.009015 46 H 4.893292 7.393062 10.047440 3.846421 5.986280 47 H 6.780830 10.862115 14.484282 8.413335 9.692274 48 H 7.109438 9.856211 12.292658 6.110795 8.123015 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985048 2.255330 0.000000 9 N 7.602955 10.708620 12.824593 0.000000 10 C 3.191125 2.945122 4.383067 10.307878 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571671 2.419601 3.596771 10.384749 1.549791 13 C 4.631379 3.311417 4.125775 11.733302 1.531780 14 C 3.005306 5.365016 6.865205 10.069468 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152137 4.297595 12.858764 2.570172 17 C 5.440751 3.592335 4.418363 12.084938 2.544919 18 C 1.375819 5.982481 7.793491 6.859210 4.382318 19 C 6.832180 5.042021 4.744571 14.146507 3.860738 20 C 6.783100 4.579556 4.853631 13.434256 3.840023 21 C 6.065250 2.199277 1.324105 12.360333 3.507252 22 C 2.314948 6.420901 7.942945 7.768043 4.753039 23 C 7.360782 5.196079 4.986788 14.384179 4.326846 24 C 2.448970 6.709133 8.678070 5.391745 5.484666 25 C 6.430841 1.323535 1.353612 11.832570 4.039362 26 C 3.734749 7.909705 9.799001 4.832230 6.781624 27 C 2.827973 6.495391 8.631510 4.832498 5.530242 28 C 4.870163 8.771608 10.742742 3.509812 7.876578 29 C 4.212082 7.515452 9.685276 3.509885 6.823807 30 C 5.063464 8.597903 10.693299 2.592093 7.897531 31 C 6.457866 9.732508 11.845273 1.163531 9.213754 32 H 3.327937 4.925424 5.933475 10.929981 2.141521 33 H 2.999039 2.717505 4.209074 9.417920 2.165549 34 H 4.022442 3.298834 3.917536 11.047855 2.202771 35 H 2.764326 5.292281 7.051374 9.268678 2.819046 36 H 4.039497 5.460165 6.747512 11.021507 2.763135 37 H 3.252195 6.374544 7.830125 10.137879 3.497058 38 H 3.752269 1.945369 4.033808 9.614919 1.929741 39 H 5.198974 3.496367 4.752029 11.357763 2.709138 40 H 7.576610 5.867037 5.273906 15.005176 4.724270 41 H 7.518786 5.168987 5.457149 13.820708 4.711580 42 H 6.402822 3.227060 2.154165 12.972675 3.908191 43 H 3.358825 7.255778 8.682407 7.738199 5.766142 44 H 7.142338 2.102566 2.149661 12.019727 4.873399 45 H 4.093844 8.330746 10.071641 5.636196 7.082025 46 H 2.452240 5.727649 7.916833 5.653465 4.738223 47 H 5.836952 9.732964 11.645744 3.491018 8.861989 48 H 4.845883 7.644042 9.863181 3.491092 7.148451 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486770 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403780 5.861125 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851786 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527324 6.982493 5.318024 3.578016 25 C 5.570224 3.465677 4.006425 6.469718 6.135867 26 C 6.153945 6.679942 8.288188 6.583046 4.722114 27 C 5.200569 5.762624 6.971118 5.365750 4.115718 28 C 7.344184 7.806674 9.382509 7.655691 5.970253 29 C 6.562176 7.034749 8.236540 6.632444 5.501237 30 C 7.522262 7.964060 9.362695 7.679832 6.298477 31 C 8.895427 9.286764 10.656460 8.982914 7.708679 32 H 1.094787 2.806605 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076712 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881455 2.131143 3.614358 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623757 5.704729 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568111 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798487 7.183214 6.978389 45 H 6.339646 6.866898 8.569954 6.883345 4.849163 46 H 4.546819 5.147804 6.111175 4.615923 3.708900 47 H 8.285538 8.718628 10.374657 8.627667 6.868262 48 H 7.027457 7.462326 8.476186 6.967859 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439581 4.090587 6.840102 4.147092 4.710089 22 C 6.648420 7.243110 1.373371 8.011246 8.523770 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709655 1.467740 9.232263 9.085485 25 C 4.602658 4.080860 7.279434 5.197966 4.728860 26 C 9.106531 9.076491 2.508205 10.473304 10.449350 27 C 8.053277 7.460675 2.478545 9.350381 8.835407 28 C 10.292853 10.057034 3.777479 11.649387 11.439941 29 C 9.369554 8.619361 3.758526 10.646396 9.979762 30 C 10.413993 9.856069 4.267157 11.731390 11.230697 31 C 11.753574 11.064911 5.695692 13.054040 12.426614 32 H 2.755105 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612507 5.446813 5.718652 34 H 2.909211 4.161338 4.713279 4.189207 5.156160 35 H 4.551092 3.809520 4.075131 5.572792 4.968532 36 H 3.362495 2.986334 5.339819 4.149278 3.837069 37 H 4.553003 4.616685 4.323593 5.522056 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347716 4.591188 7.109608 3.980428 5.090107 43 H 7.567211 8.278962 2.219678 8.921795 9.548360 44 H 5.483428 4.605833 7.994876 5.958156 5.140188 45 H 9.245728 9.484178 2.740928 10.617960 10.833671 46 H 7.274400 6.487872 2.665989 8.525310 7.850751 47 H 11.234236 11.094219 4.655315 12.600595 12.476500 48 H 9.696828 8.688767 4.628170 10.915100 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859911 2.536360 9.745297 0.000000 25 C 2.089800 7.649700 5.229694 8.000088 0.000000 26 C 8.956154 3.029970 11.059050 1.403609 9.169459 27 C 7.982736 3.768181 9.669796 1.403615 7.768201 28 C 10.003118 4.411596 12.148170 2.425137 10.004585 29 C 9.138550 4.951272 10.892318 2.425992 8.732613 30 C 10.088186 5.212571 12.075769 2.799652 9.808572 31 C 11.323497 6.617430 13.335115 4.228214 10.894388 32 H 4.797788 4.233792 4.856991 5.688928 5.924570 33 H 3.247337 3.775202 6.101400 4.630887 3.889929 34 H 2.645798 4.497220 5.139895 5.981295 4.132591 35 H 6.304745 4.871475 5.719491 4.864050 6.452097 36 H 5.961839 5.803192 4.323034 6.375247 6.415447 37 H 6.876154 4.697794 5.948928 5.370462 7.496866 38 H 3.671177 5.579689 5.076068 5.536369 3.129334 39 H 4.554643 7.206482 3.375042 7.309910 4.103665 40 H 4.637372 8.530627 2.164082 9.965341 5.932467 41 H 5.520199 9.390011 2.146713 9.746080 5.204372 42 H 1.080769 6.922283 4.803369 8.247430 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443366 44 H 3.135141 8.478643 5.778258 8.578741 1.081214 45 H 9.135245 2.738687 11.322551 2.164548 9.573043 46 H 7.324626 4.028950 8.748528 2.148134 7.000870 47 H 10.886035 5.076698 13.148448 3.409854 10.946963 48 H 9.440797 5.892830 11.027259 3.411061 8.805992 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512711 8.386274 33 H 5.731531 4.910538 6.825359 6.149761 7.007734 34 H 7.024383 6.427574 8.244156 7.740420 8.562648 35 H 6.187678 4.660746 7.125542 5.841375 6.979672 36 H 7.661094 6.340286 8.715452 7.574309 8.680291 37 H 6.510421 5.573876 7.606955 6.818143 7.743851 38 H 6.874741 5.163527 7.721814 6.239502 7.448184 39 H 8.704006 6.881464 9.575350 7.946204 9.241389 40 H 11.149885 10.190493 12.375366 11.514551 12.545508 41 H 11.133035 9.363879 12.047857 10.426333 11.729276 42 H 9.279015 8.530658 10.407919 9.744424 10.622070 43 H 2.927626 4.311128 4.259504 5.312229 5.292658 44 H 9.750785 8.196496 10.477623 9.042412 10.155639 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322581 3.301124 0.000000 34 H 9.925581 2.578087 1.778482 0.000000 35 H 8.218937 3.061666 4.289301 4.727587 0.000000 36 H 9.955201 2.501238 4.743044 4.520134 1.775669 37 H 9.049726 2.483912 4.905945 4.855760 1.774302 38 H 8.613345 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310106 4.507686 4.621380 3.490809 40 H 13.895150 4.521077 6.126002 4.662601 6.452906 41 H 12.859394 5.808307 6.570001 6.159628 5.525930 42 H 11.905209 4.726800 3.641128 2.544267 6.711845 43 H 6.626690 5.172364 4.590704 5.262715 5.934192 44 H 11.147124 6.857673 4.779879 5.184206 7.047449 45 H 4.583095 6.842696 5.943345 7.047377 6.647497 46 H 4.597680 5.562931 4.412254 5.915274 3.817438 47 H 2.673675 8.957274 7.720339 9.090139 8.141653 48 H 2.673386 8.041525 6.636349 8.266549 6.066347 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671954 2.394813 0.000000 40 H 4.961519 6.181008 6.006832 4.954202 0.000000 41 H 4.504960 6.274168 4.731746 2.501129 4.303173 42 H 6.195794 7.016030 4.496750 5.225013 4.233960 43 H 6.849211 5.674945 6.556668 8.261191 9.375904 44 H 7.091620 8.242643 3.648089 4.460363 6.723917 45 H 7.970103 6.712346 7.409530 9.223190 11.207069 46 H 5.513600 4.974495 4.242496 5.853898 9.416099 47 H 9.700365 8.515576 8.757383 10.637757 13.290271 48 H 7.821806 7.237736 6.324348 7.910288 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989930 0.000000 43 H 10.432904 7.586893 0.000000 44 H 5.409544 4.166842 9.274832 0.000000 45 H 11.589671 9.337605 2.281336 10.236731 0.000000 46 H 8.334577 7.935181 4.777526 7.400652 4.298856 47 H 13.105023 11.246249 4.716264 11.429159 2.459480 48 H 10.351815 10.135770 6.332065 8.995457 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932264748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389668219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3609 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1518 836. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001266 -0.000001725 -0.000001379 2 9 0.000000853 -0.000001200 0.000001042 3 9 -0.000000644 0.000000889 0.000002680 4 8 -0.000000549 0.000000769 0.000000581 5 7 0.000000355 -0.000000535 0.000002320 6 7 0.000000152 -0.000000168 -0.000001409 7 7 -0.000000173 0.000000214 0.000002618 8 7 0.000000273 -0.000000498 0.000004051 9 7 -0.000000794 0.000001221 -0.000003383 10 6 -0.000000024 0.000000048 0.000000564 11 6 0.000000167 -0.000000228 -0.000000608 12 6 0.000000490 -0.000000754 0.000001185 13 6 -0.000000177 0.000000269 0.000001166 14 6 -0.000000376 0.000000568 -0.000001260 15 6 0.000000449 -0.000000606 -0.000001131 16 6 0.000000208 -0.000000366 0.000001332 17 6 -0.000000839 0.000001114 0.000001447 18 6 0.000000523 -0.000000689 -0.000001825 19 6 0.000000075 -0.000000169 0.000001818 20 6 -0.000000988 0.000001330 0.000002016 21 6 0.000000551 -0.000000870 0.000003171 22 6 0.000001136 -0.000001566 -0.000001915 23 6 -0.000000526 0.000000682 0.000002177 24 6 0.000000239 -0.000000300 -0.000002185 25 6 -0.000000184 0.000000193 0.000003711 26 6 0.000000583 -0.000000760 -0.000002796 27 6 -0.000000364 0.000000569 -0.000001886 28 6 0.000000332 -0.000000354 -0.000003151 29 6 -0.000000604 0.000000967 -0.000002191 30 6 -0.000000285 0.000000492 -0.000002803 31 6 -0.000000673 0.000000864 -0.000003079 32 1 0.000000516 -0.000000734 -0.000000568 33 1 0.000000568 -0.000000803 0.000000874 34 1 0.000000936 -0.000001344 0.000001114 35 1 -0.000000739 0.000001065 -0.000001307 36 1 -0.000000587 0.000000836 -0.000000891 37 1 -0.000000219 0.000000353 -0.000002072 38 1 -0.000000603 0.000000815 0.000001292 39 1 -0.000001161 0.000001610 0.000001330 40 1 0.000000456 -0.000000676 0.000001983 41 1 -0.000001450 0.000001998 0.000002272 42 1 0.000001031 -0.000001518 0.000003082 43 1 0.000001522 -0.000002107 -0.000002207 44 1 -0.000000576 0.000000714 0.000004218 45 1 0.000001064 -0.000001429 -0.000003027 46 1 -0.000000648 0.000000930 -0.000001435 47 1 0.000000571 -0.000000740 -0.000003570 48 1 -0.000001132 0.000001630 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000010 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= -9.09D-12 DEPred=-3.80D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-7.40163806D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.938251D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633112 2.627137 2 9 0 -3.562617 -1.017894 1.751497 3 9 0 -6.953652 -0.906180 -1.480710 4 8 0 -0.769904 0.275566 -1.203623 5 7 0 -2.138752 1.986177 0.764004 6 7 0 1.556316 -1.068444 0.257634 7 7 0 -1.855261 2.696689 -0.349351 8 7 0 -3.726395 3.486123 0.631550 9 7 0 8.613575 0.928078 -1.745840 10 6 0 -1.497814 -0.216160 -0.101788 11 6 0 -0.873091 -1.582560 0.305069 12 6 0 -1.381778 0.793726 1.068048 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802275 -2.536239 -0.888874 15 6 0 0.489299 -1.405999 0.914280 16 6 0 -3.934333 -0.803310 0.467785 17 6 0 -3.417788 -0.208290 -1.772192 18 6 0 2.655891 -0.964233 1.077972 19 6 0 -5.274495 -0.973800 0.158909 20 6 0 -4.752355 -0.368202 -2.134182 21 6 0 -3.260884 2.458870 1.325310 22 6 0 2.411825 -1.233721 2.402342 23 6 0 -5.660370 -0.748565 -1.155953 24 6 0 3.943024 -0.572128 0.491623 25 6 0 -2.836154 3.584629 -0.383355 26 6 0 5.139552 -0.645105 1.221768 27 6 0 3.982853 -0.109177 -0.832849 28 6 0 6.342448 -0.258809 0.652505 29 6 0 5.180369 0.278278 -1.413955 30 6 0 6.367817 0.206425 -0.671256 31 6 0 7.605539 0.603987 -1.263521 32 1 0 -1.531102 -2.008903 1.069145 33 1 0 -0.331259 1.063731 1.198455 34 1 0 -1.765298 0.383507 2.000842 35 1 0 -0.133749 -2.135231 -1.652114 36 1 0 -1.794004 -2.674809 -1.327445 37 1 0 -0.424507 -3.511282 -0.570405 38 1 0 -0.985364 1.225232 -1.278088 39 1 0 -2.686363 0.082973 -2.517839 40 1 0 -5.988726 -1.269235 0.918736 41 1 0 -5.088816 -0.202960 -3.151954 42 1 0 -3.686963 2.035987 2.224025 43 1 0 3.095116 -1.209369 3.239906 44 1 0 -2.900663 4.328064 -1.165767 45 1 0 5.137208 -1.017621 2.241116 46 1 0 3.057382 -0.055830 -1.396115 47 1 0 7.264099 -0.319594 1.222229 48 1 0 5.204010 0.638178 -2.437611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545739 4.266734 6.301749 0.000000 5 N 4.998343 3.467993 6.048780 2.944740 0.000000 6 N 2.562173 5.332697 8.687217 3.058257 4.820856 7 N 5.869872 4.596384 6.344622 2.787404 1.350834 8 N 7.094532 4.644058 5.845439 4.734594 2.188148 9 N 9.345255 12.817092 15.677161 9.421754 11.091954 10 C 3.815811 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593747 2.916355 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952740 4.110526 6.391150 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983080 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233198 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255107 9.944523 4.298703 5.638448 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557796 21 C 5.883931 3.515759 5.730083 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040271 5.810305 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623689 11.078774 5.079777 6.603568 25 C 7.016609 5.125286 6.190746 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453823 7.752864 27 C 4.966829 8.027374 10.984630 4.782698 6.664421 28 C 6.077177 9.994714 13.481690 7.369961 8.774004 29 C 6.285542 9.388288 12.191877 5.953990 7.824958 30 C 6.759533 10.294766 13.392335 7.157880 8.808473 31 C 8.184087 11.681119 14.638914 8.382093 10.048508 32 H 2.797450 2.361092 6.092767 3.311147 4.052532 33 H 3.241723 3.883387 7.410436 2.565851 2.075255 34 H 3.293170 2.292695 6.379931 3.357240 2.058589 35 H 4.400685 4.958845 6.931884 2.533333 5.181088 36 H 4.822419 3.918321 5.456510 3.125511 5.120332 37 H 3.893456 4.632057 7.088367 3.854929 5.911120 38 H 5.145224 4.566425 6.340696 0.976644 2.465661 39 H 6.426912 4.495215 4.501535 2.331752 3.833087 40 H 6.972802 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369351 42 H 5.780643 3.092722 5.749145 4.832917 2.128638 43 H 2.449416 6.824766 11.106479 6.073579 6.613242 44 H 7.958329 6.126000 6.627459 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959348 8.009011 46 H 4.893292 7.393066 10.047440 3.846426 5.986294 47 H 6.780830 10.862115 14.484282 8.413334 9.692273 48 H 7.109438 9.856214 12.292658 6.110799 8.123029 6 7 8 9 10 6 N 0.000000 7 N 5.116983 0.000000 8 N 6.985051 2.255330 0.000000 9 N 7.602954 10.708628 12.824603 0.000000 10 C 3.191126 2.945122 4.383065 10.307880 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571673 2.419601 3.596771 10.384754 1.549791 13 C 4.631380 3.311417 4.125772 11.733303 1.531780 14 C 3.005305 5.365016 6.865203 10.069465 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152137 4.297591 12.858765 2.570171 17 C 5.440751 3.592335 4.418360 12.084938 2.544919 18 C 1.375819 5.982482 7.793493 6.859210 4.382318 19 C 6.832180 5.042020 4.744567 14.146509 3.860738 20 C 6.783100 4.579555 4.853626 13.434256 3.840023 21 C 6.065253 2.199277 1.324105 12.360342 3.507251 22 C 2.314948 6.420900 7.942945 7.768044 4.753038 23 C 7.360782 5.196078 4.986783 14.384180 4.326845 24 C 2.448970 6.709136 8.678074 5.391745 5.484667 25 C 6.430844 1.323535 1.353612 11.832580 4.039361 26 C 3.734749 7.909704 9.799001 4.832230 6.781624 27 C 2.827973 6.495401 8.631522 4.832498 5.530245 28 C 4.870163 8.771609 10.742744 3.509812 7.876578 29 C 4.212081 7.515463 9.685288 3.509885 6.823810 30 C 5.063464 8.597909 10.693308 2.592093 7.897533 31 C 6.457866 9.732515 11.845283 1.163531 9.213756 32 H 3.327937 4.925423 5.933473 10.929981 2.141522 33 H 2.999043 2.717505 4.209075 9.417927 2.165549 34 H 4.022444 3.298834 3.917536 11.047860 2.202771 35 H 2.764325 5.292282 7.051372 9.268675 2.819046 36 H 4.039496 5.460165 6.747509 11.021505 2.763135 37 H 3.252194 6.374545 7.830124 10.137874 3.497058 38 H 3.752271 1.945369 4.033807 9.614923 1.929741 39 H 5.198974 3.496366 4.752026 11.357763 2.709138 40 H 7.576611 5.867037 5.273902 15.005178 4.724269 41 H 7.518786 5.168987 5.457145 13.820707 4.711580 42 H 6.402825 3.227060 2.154165 12.972684 3.908189 43 H 3.358825 7.255775 8.682406 7.738200 5.766141 44 H 7.142341 2.102566 2.149661 12.019737 4.873398 45 H 4.093845 8.330741 10.071637 5.636196 7.082023 46 H 2.452238 5.727665 7.916849 5.653465 4.738228 47 H 5.836952 9.732963 11.645744 3.491018 8.861989 48 H 4.845882 7.644058 9.863199 3.491092 7.148456 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827970 4.486771 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403782 5.861125 4.277686 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402001 5.991534 5.400928 22 C 3.912917 4.503588 6.154381 4.781119 2.437235 23 C 5.074266 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527327 6.982494 5.318023 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153945 6.679942 8.288187 6.583047 4.722115 27 C 5.200569 5.762631 6.971120 5.365745 4.115718 28 C 7.344184 7.806675 9.382509 7.655691 5.970254 29 C 6.562175 7.034757 8.236542 6.632439 5.501237 30 C 7.522262 7.964065 9.362696 7.679830 6.298477 31 C 8.895427 9.286769 10.656461 8.982912 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088793 2.861093 4.219335 3.076712 35 H 2.163940 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745765 3.881455 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636668 6.479470 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711429 6.238334 5.568111 43 H 4.949668 5.363948 7.153193 5.830700 3.498211 44 H 6.419492 4.448424 4.798485 7.183213 6.978389 45 H 6.339648 6.866895 8.569953 6.883349 4.849164 46 H 4.546818 5.147815 6.111178 4.615916 3.708899 47 H 8.285538 8.718627 10.374656 8.627669 6.868263 48 H 7.027456 7.462336 8.476189 6.967853 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090585 6.840105 4.147089 4.710086 22 C 6.648420 7.243109 1.373371 8.011246 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880785 7.709655 1.467740 9.232264 9.085485 25 C 4.602656 4.080858 7.279436 5.197964 4.728857 26 C 9.106531 9.076491 2.508205 10.473304 10.449349 27 C 8.053280 7.460676 2.478545 9.350383 8.835407 28 C 10.292854 10.057033 3.777479 11.649387 11.439940 29 C 9.369556 8.619362 3.758526 10.646398 9.979763 30 C 10.413994 9.856070 4.267157 11.731391 11.230697 31 C 11.753576 11.064912 5.695692 13.054041 12.426613 32 H 2.755106 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612509 5.446813 5.718652 34 H 2.909211 4.161338 4.713280 4.189208 5.156161 35 H 4.551090 3.809519 4.075131 5.572790 4.968531 36 H 3.362494 2.986334 5.339819 4.149276 3.837068 37 H 4.553002 4.616685 4.323593 5.522056 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347712 4.591186 7.109610 3.980425 5.090103 43 H 7.567211 8.278961 2.219678 8.921795 9.548360 44 H 5.483426 4.605830 7.994877 5.958154 5.140185 45 H 9.245728 9.484177 2.740928 10.617959 10.833671 46 H 7.274403 6.487874 2.665988 8.525312 7.850752 47 H 11.234236 11.094218 4.655315 12.600595 12.476499 48 H 9.696831 8.688768 4.628169 10.915102 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711883 8.834997 0.000000 24 C 7.859915 2.536360 9.745297 0.000000 25 C 2.089800 7.649698 5.229691 8.000092 0.000000 26 C 8.956155 3.029970 11.059050 1.403609 9.169458 27 C 7.982747 3.768181 9.669797 1.403615 7.768212 28 C 10.003121 4.411596 12.148170 2.425137 10.004587 29 C 9.138561 4.951272 10.892319 2.425992 8.732625 30 C 10.088194 5.212571 12.075770 2.799652 9.808579 31 C 11.323505 6.617430 13.335115 4.228214 10.894396 32 H 4.797787 4.233792 4.856992 5.688928 5.924569 33 H 3.247338 3.775201 6.101399 4.630890 3.889929 34 H 2.645799 4.497220 5.139896 5.981298 4.132591 35 H 6.304743 4.871476 5.719490 4.864049 6.452096 36 H 5.961837 5.803192 4.323033 6.375246 6.415445 37 H 6.876153 4.697796 5.948928 5.370461 7.496865 38 H 3.671176 5.579687 5.076068 5.536370 3.129333 39 H 4.554641 7.206481 3.375042 7.309910 4.103663 40 H 4.637369 8.530627 2.164082 9.965342 5.932465 41 H 5.520197 9.390010 2.146713 9.746080 5.204369 42 H 1.080769 6.922283 4.803365 8.247435 3.149698 43 H 7.584219 1.081200 9.807877 2.945859 8.443364 44 H 3.135141 8.478642 5.778255 8.578745 1.081214 45 H 9.135241 2.738687 11.322551 2.164548 9.573038 46 H 7.324640 4.028951 8.748530 2.148133 7.000886 47 H 10.886035 5.076698 13.148448 3.409854 10.946962 48 H 9.440812 5.892830 11.027260 3.411061 8.806009 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512711 8.386274 33 H 5.731531 4.910548 6.825360 6.149770 7.007739 34 H 7.024383 6.427580 8.244157 7.740427 8.562653 35 H 6.187680 4.660741 7.125543 5.841370 6.979670 36 H 7.661096 6.340282 8.715453 7.574305 8.680289 37 H 6.510423 5.573869 7.606955 6.818136 7.743847 38 H 6.874740 5.163533 7.721814 6.239507 7.448187 39 H 8.704005 6.881465 9.575349 7.946205 9.241389 40 H 11.149885 10.190495 12.375366 11.514553 12.545509 41 H 11.133035 9.363879 12.047856 10.426332 11.729275 42 H 9.279016 8.530668 10.407922 9.744435 10.622078 43 H 2.927626 4.311129 4.259504 5.312231 5.292658 44 H 9.750784 8.196508 10.477625 9.042425 10.155647 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322587 3.301124 0.000000 34 H 9.925586 2.578087 1.778482 0.000000 35 H 8.218935 3.061666 4.289302 4.727587 0.000000 36 H 9.955199 2.501237 4.743044 4.520134 1.775669 37 H 9.049722 2.483912 4.905945 4.855760 1.774302 38 H 8.613348 4.033232 2.566554 3.473929 3.486812 39 H 10.381137 4.310107 4.507686 4.621380 3.490809 40 H 13.895151 4.521078 6.126002 4.662601 6.452904 41 H 12.859393 5.808307 6.570001 6.159628 5.525928 42 H 11.905217 4.726798 3.641129 2.544267 6.711843 43 H 6.626691 5.172364 4.590703 5.262713 5.934193 44 H 11.147133 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842698 5.943341 7.047374 6.647502 46 H 4.597680 5.562930 4.412267 5.915284 3.817429 47 H 2.673675 8.957275 7.720339 9.090138 8.141655 48 H 2.673386 8.041524 6.636361 8.266558 6.066340 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671954 2.394813 0.000000 40 H 4.961517 6.181007 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195791 7.016028 4.496750 5.225010 4.233956 43 H 6.849212 5.674946 6.556666 8.261190 9.375905 44 H 7.091619 8.242642 3.648089 4.460361 6.723915 45 H 7.970106 6.712351 7.409526 9.223189 11.207069 46 H 5.513594 4.974484 4.242505 5.853899 9.416101 47 H 9.700367 8.515578 8.757381 10.637756 13.290271 48 H 7.821800 7.237726 6.324356 7.910289 11.839790 41 42 43 44 45 41 H 0.000000 42 H 5.989927 0.000000 43 H 10.432903 7.586892 0.000000 44 H 5.409541 4.166842 9.274830 0.000000 45 H 11.589670 9.337601 2.281335 10.236726 0.000000 46 H 8.334577 7.935194 4.777527 7.400668 4.298856 47 H 13.105022 11.246249 4.716264 11.429157 2.459480 48 H 10.351815 10.135784 6.332066 8.995476 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932772263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390175611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2421 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001247 -0.000001732 -0.000001390 2 9 0.000000820 -0.000001199 0.000001027 3 9 -0.000000688 0.000000882 0.000002668 4 8 -0.000000532 0.000000737 0.000000538 5 7 0.000000270 -0.000000574 0.000002462 6 7 0.000000177 -0.000000138 -0.000001409 7 7 -0.000000132 0.000000216 0.000002576 8 7 0.000000338 -0.000000521 0.000004107 9 7 -0.000000839 0.000001215 -0.000003368 10 6 -0.000000048 0.000000009 0.000000604 11 6 0.000000130 -0.000000211 -0.000000645 12 6 0.000000542 -0.000000745 0.000001197 13 6 -0.000000223 0.000000256 0.000001120 14 6 -0.000000382 0.000000546 -0.000001265 15 6 0.000000474 -0.000000616 -0.000001080 16 6 0.000000205 -0.000000359 0.000001305 17 6 -0.000000793 0.000001106 0.000001506 18 6 0.000000455 -0.000000719 -0.000001863 19 6 0.000000131 -0.000000167 0.000001865 20 6 -0.000000994 0.000001335 0.000001996 21 6 0.000000586 -0.000000886 0.000003110 22 6 0.000001141 -0.000001571 -0.000001875 23 6 -0.000000500 0.000000689 0.000002194 24 6 0.000000279 -0.000000290 -0.000002169 25 6 -0.000000291 0.000000260 0.000003690 26 6 0.000000606 -0.000000772 -0.000002776 27 6 -0.000000389 0.000000590 -0.000001945 28 6 0.000000298 -0.000000397 -0.000003069 29 6 -0.000000652 0.000000968 -0.000002191 30 6 -0.000000323 0.000000500 -0.000002821 31 6 -0.000000538 0.000000897 -0.000003133 32 1 0.000000540 -0.000000729 -0.000000568 33 1 0.000000563 -0.000000793 0.000000886 34 1 0.000000933 -0.000001343 0.000001088 35 1 -0.000000734 0.000001071 -0.000001307 36 1 -0.000000572 0.000000840 -0.000000880 37 1 -0.000000221 0.000000359 -0.000002071 38 1 -0.000000605 0.000000831 0.000001292 39 1 -0.000001158 0.000001603 0.000001335 40 1 0.000000451 -0.000000675 0.000001986 41 1 -0.000001462 0.000001999 0.000002250 42 1 0.000001047 -0.000001482 0.000003040 43 1 0.000001535 -0.000002104 -0.000002214 44 1 -0.000000570 0.000000718 0.000004207 45 1 0.000001065 -0.000001443 -0.000003040 46 1 -0.000000638 0.000000941 -0.000001428 47 1 0.000000594 -0.000000754 -0.000003559 48 1 -0.000001141 0.000001651 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004207 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000020 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 Trust test= 0.00D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-9.45236402D-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= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.218285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633160 2.627133 2 9 0 -3.562610 -1.017866 1.751513 3 9 0 -6.953669 -0.906165 -1.480668 4 8 0 -0.769908 0.275523 -1.203653 5 7 0 -2.138718 1.986179 0.763965 6 7 0 1.556307 -1.068452 0.257637 7 7 0 -1.855234 2.696669 -0.349406 8 7 0 -3.726333 3.486156 0.631518 9 7 0 8.613548 0.928170 -1.745804 10 6 0 -1.497812 -0.216180 -0.101802 11 6 0 -0.873099 -1.582578 0.305070 12 6 0 -1.381757 0.793723 1.068019 13 6 0 -2.971746 -0.418650 -0.466323 14 6 0 -0.802288 -2.536272 -0.888862 15 6 0 0.489292 -1.406021 0.914281 16 6 0 -3.934333 -0.803296 0.467801 17 6 0 -3.417800 -0.208317 -1.772191 18 6 0 2.655883 -0.964252 1.077972 19 6 0 -5.274499 -0.973777 0.158938 20 6 0 -4.752371 -0.368221 -2.134167 21 6 0 -3.260830 2.458903 1.325284 22 6 0 2.411822 -1.233761 2.402340 23 6 0 -5.660383 -0.748558 -1.155925 24 6 0 3.943013 -0.572128 0.491628 25 6 0 -2.836110 3.584628 -0.383406 26 6 0 5.139550 -0.645169 1.221752 27 6 0 3.982828 -0.109093 -0.832815 28 6 0 6.342443 -0.258850 0.652497 29 6 0 5.180341 0.278386 -1.413911 30 6 0 6.367797 0.206471 -0.671234 31 6 0 7.605515 0.604057 -1.263491 32 1 0 -1.531112 -2.008908 1.069150 33 1 0 -0.331234 1.063717 1.198416 34 1 0 -1.765276 0.383519 2.000819 35 1 0 -0.133755 -2.135279 -1.652103 36 1 0 -1.794017 -2.674837 -1.327434 37 1 0 -0.424530 -3.511315 -0.570379 38 1 0 -0.985360 1.225190 -1.278129 39 1 0 -2.686377 0.082926 -2.517847 40 1 0 -5.988727 -1.269193 0.918775 41 1 0 -5.088840 -0.202992 -3.151939 42 1 0 -3.686902 2.036043 2.224013 43 1 0 3.095116 -1.209416 3.239901 44 1 0 -2.900617 4.328052 -1.165827 45 1 0 5.137215 -1.017755 2.241075 46 1 0 3.057350 -0.055699 -1.396064 47 1 0 7.264102 -0.319684 1.222204 48 1 0 5.203972 0.638351 -2.437545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770987 4.686017 0.000000 4 O 4.545762 4.266737 6.301748 0.000000 5 N 4.998371 3.467997 6.048783 2.944742 0.000000 6 N 2.562173 5.332685 8.687216 3.058252 4.820824 7 N 5.869905 4.596385 6.344620 2.787403 1.350834 8 N 7.094557 4.644072 5.845469 4.734603 2.188148 9 N 9.345252 12.817062 15.677159 9.421736 11.091868 10 C 3.815826 2.888056 5.669544 1.409146 2.451672 11 C 2.840292 3.105570 6.373361 2.395711 3.814237 12 C 3.593773 2.916357 6.358587 2.409021 1.444781 13 C 4.998348 2.372124 4.137907 2.423556 2.826791 14 C 3.952726 4.110537 6.391164 2.829546 4.997043 15 C 1.749196 4.155662 7.834750 2.983088 4.293722 16 C 5.234937 1.353564 3.594927 3.737806 3.330633 17 C 6.233205 3.618401 3.615846 2.751122 3.589422 18 C 2.536747 6.255093 9.944522 4.298709 5.638426 19 C 6.554621 2.338548 2.347869 4.869163 4.354367 20 C 7.394293 4.115347 2.358422 4.140082 4.557801 21 C 5.883954 3.515773 5.730106 4.167417 1.340777 22 C 1.712541 6.013653 10.143840 5.040290 5.810310 23 C 7.505852 3.595327 1.342716 4.996776 4.854573 24 C 3.975753 7.623671 11.078773 5.079774 6.603526 25 C 7.016640 5.125293 6.190760 3.986499 2.087547 26 C 4.702805 8.726233 12.394239 6.453833 7.752855 27 C 4.966827 8.027344 10.984626 4.782672 6.664323 28 C 6.077176 9.994698 13.481691 7.369964 8.773977 29 C 6.285539 9.388256 12.191875 5.953963 7.824853 30 C 6.759530 10.294741 13.392334 7.157868 8.808403 31 C 8.184084 11.681091 14.638913 8.382077 10.048429 32 H 2.797446 2.361094 6.092761 3.311146 4.052535 33 H 3.241756 3.883387 7.410437 2.565856 2.075255 34 H 3.293192 2.292693 6.379927 3.357240 2.058588 35 H 4.400672 4.958857 6.931907 2.533331 5.181088 36 H 4.822409 3.918340 5.456527 3.125499 5.120335 37 H 3.893431 4.632063 7.088377 3.854927 5.911121 38 H 5.145252 4.566426 6.340695 0.976645 2.465661 39 H 6.426923 4.495215 4.501535 2.331749 3.833091 40 H 6.972795 2.577337 2.611557 5.841825 5.044202 41 H 8.347002 5.199735 2.600997 4.762140 5.369356 42 H 5.780661 3.092744 5.749176 4.832926 2.128638 43 H 2.449418 6.824757 11.106477 6.073600 6.613252 44 H 7.958361 6.126006 6.627472 4.578684 3.128731 45 H 4.435366 8.713588 12.651217 6.959368 8.009037 46 H 4.893290 7.393029 10.047435 3.846379 5.986160 47 H 6.780829 10.862104 14.484284 8.413344 9.692265 48 H 7.109436 9.856176 12.292655 6.110758 8.122893 6 7 8 9 10 6 N 0.000000 7 N 5.116956 0.000000 8 N 6.985021 2.255330 0.000000 9 N 7.602955 10.708543 12.824492 0.000000 10 C 3.191113 2.945122 4.383076 10.307855 0.000000 11 C 2.483664 4.439018 5.825768 10.025288 1.556553 12 C 3.571642 2.419602 3.596772 10.384690 1.549791 13 C 4.631374 3.311417 4.125792 11.733288 1.531781 14 C 3.005316 5.365014 6.865219 10.069492 2.546772 15 C 1.297557 4.891397 6.464120 8.861604 2.529176 16 C 5.501055 4.152136 4.297612 12.858746 2.570173 17 C 5.440751 3.592336 4.418386 12.084934 2.544920 18 C 1.375819 5.982468 7.793467 6.859208 4.382312 19 C 6.832175 5.042019 4.744592 14.146494 3.860739 20 C 6.783102 4.579556 4.853657 13.434257 3.840024 21 C 6.065221 2.199277 1.324105 12.360241 3.507260 22 C 2.314948 6.420915 7.942945 7.768039 4.753045 23 C 7.360781 5.196077 4.986813 14.384174 4.326846 24 C 2.448970 6.709101 8.678024 5.391743 5.484654 25 C 6.430817 1.323536 1.353611 11.832479 4.039367 26 C 3.734745 7.909704 9.798985 4.832229 6.781623 27 C 2.827978 6.495302 8.631411 4.832497 5.530214 28 C 4.870161 8.771590 10.742707 3.509812 7.876572 29 C 4.212086 7.515356 9.685164 3.509884 6.823778 30 C 5.063464 8.597842 10.693220 2.592093 7.897512 31 C 6.457866 9.732438 11.845182 1.163531 9.213733 32 H 3.327938 4.925424 5.933485 10.929983 2.141521 33 H 2.999002 2.717510 4.209072 9.417851 2.165550 34 H 4.022414 3.298835 3.917536 11.047797 2.202769 35 H 2.764333 5.292280 7.051388 9.268701 2.819047 36 H 4.039504 5.460161 6.747530 11.021529 2.763133 37 H 3.252215 6.374543 7.830137 10.137924 3.497058 38 H 3.752258 1.945367 4.033813 9.614883 1.929741 39 H 5.198975 3.496368 4.752050 11.357763 2.709137 40 H 7.576605 5.867036 5.273925 15.005160 4.724271 41 H 7.518790 5.168988 5.457177 13.820715 4.711581 42 H 6.402793 3.227060 2.154164 12.972582 3.908201 43 H 3.358825 7.255796 8.682409 7.738192 5.766150 44 H 7.142316 2.102566 2.149662 12.019633 4.873403 45 H 4.093837 8.330778 10.071662 5.636197 7.082032 46 H 2.452249 5.727521 7.916702 5.653463 4.738182 47 H 5.836948 9.732965 11.645728 3.491019 8.861988 48 H 4.845889 7.643911 9.863036 3.491090 7.148414 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060949 0.000000 15 C 1.502804 2.891942 3.854835 2.489372 0.000000 16 C 3.163055 3.070241 1.395390 3.827982 4.486768 17 C 3.560774 3.635430 1.395885 3.611170 4.890500 18 C 3.665163 4.403761 5.861121 4.277690 2.217222 19 C 4.445708 4.370804 2.449854 4.851798 5.829122 20 C 4.740601 4.792197 2.440261 4.674868 6.151837 21 C 4.803714 2.523871 3.402019 5.991547 5.400923 22 C 3.912917 4.503592 6.154384 4.781114 2.437235 23 C 5.074267 5.062726 2.795202 5.183467 6.522002 24 C 4.924504 5.527291 6.982487 5.318035 3.578016 25 C 5.570227 3.465679 4.006434 6.469725 6.135867 26 C 6.153941 6.679932 8.288187 6.583039 4.722111 27 C 5.200574 5.762553 6.971101 5.365788 4.115721 28 C 7.344181 7.806652 9.382506 7.655692 5.970251 29 C 6.562180 7.034676 8.236523 6.632482 5.501240 30 C 7.522263 7.964010 9.362683 7.679852 6.298477 31 C 8.895428 9.286709 10.656447 8.982937 7.708679 32 H 1.094787 2.806608 2.638565 2.154788 2.114117 33 H 2.845094 1.092474 3.455586 4.187904 2.617938 34 H 2.745375 1.088794 2.861090 4.219335 3.076702 35 H 2.163939 4.187556 3.522369 1.090994 2.739769 36 H 2.169375 4.235452 2.686808 1.093193 3.442191 37 H 2.165098 4.704676 4.007956 1.093087 2.733413 38 H 3.225319 2.418202 2.703141 3.785980 3.728878 39 H 3.745763 3.881456 2.131142 3.614357 4.907274 40 H 5.161831 5.049958 3.426965 5.636683 6.479466 41 H 5.623757 5.704730 3.426533 5.379614 7.006924 42 H 4.969331 2.862408 3.711451 6.238353 5.568106 43 H 4.949668 5.363956 7.153197 5.830694 3.498211 44 H 6.419495 4.448426 4.798495 7.183220 6.978390 45 H 6.339638 6.866913 8.569958 6.883320 4.849156 46 H 4.546828 5.147707 6.111150 4.615983 3.708906 47 H 8.285534 8.718619 10.374657 8.627659 6.868260 48 H 7.027464 7.462234 8.476163 6.967913 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620360 6.751629 0.000000 19 C 1.385823 2.786129 7.983463 0.000000 20 C 2.762013 1.392004 8.096624 2.428507 0.000000 21 C 3.439597 4.090605 6.840076 4.147109 4.710109 22 C 6.648416 7.243117 1.373372 8.011241 8.523774 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880773 7.709656 1.467741 9.232255 9.085488 25 C 4.602666 4.080873 7.279418 5.197974 4.728873 26 C 9.106526 9.076496 2.508204 10.473299 10.449355 27 C 8.053258 7.460669 2.478545 9.350367 8.835405 28 C 10.292845 10.057038 3.777478 11.649380 11.439946 29 C 9.369533 8.619354 3.758526 10.646382 9.979761 30 C 10.413977 9.856068 4.267156 11.731378 11.230699 31 C 11.753557 11.064909 5.695691 13.054027 12.426615 32 H 2.755103 3.856804 4.315358 3.989101 4.830073 33 H 4.123331 4.468721 3.612482 5.446813 5.718655 34 H 2.909207 4.161335 4.713256 4.189204 5.156158 35 H 4.551106 3.809535 4.075132 5.572809 4.968551 36 H 3.362511 2.986335 5.339821 4.149296 3.837076 37 H 4.553010 4.616688 4.323602 5.522065 5.572673 38 H 3.982395 2.866323 4.858345 5.029645 4.178772 39 H 3.355127 1.084346 6.524281 3.870423 2.149204 40 H 2.154292 3.869938 8.651452 1.083857 3.414789 41 H 3.846527 2.167050 8.857336 3.404480 1.084607 42 H 3.347738 4.591210 7.109578 3.980454 5.090132 43 H 7.567208 8.278970 2.219677 8.921789 9.548365 44 H 5.483434 4.605845 7.994862 5.958163 5.140200 45 H 9.245727 9.484185 2.740926 10.617957 10.833677 46 H 7.274375 6.487861 2.665990 8.525292 7.850746 47 H 11.234231 11.094225 4.655314 12.600591 12.476506 48 H 9.696803 8.688757 4.628170 10.915083 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853816 0.000000 23 C 4.711906 8.834997 0.000000 24 C 7.859865 2.536359 9.745294 0.000000 25 C 2.089800 7.649709 5.229704 8.000051 0.000000 26 C 8.956136 3.029971 11.059050 1.403609 9.169453 27 C 7.982642 3.768177 9.669790 1.403615 7.768106 28 C 10.003083 4.411596 12.148169 2.425136 10.004561 29 C 9.138447 4.951268 10.892312 2.425992 8.732506 30 C 10.088111 5.212568 12.075766 2.799651 9.808501 31 C 11.323412 6.617426 13.335111 4.228212 10.894305 32 H 4.797797 4.233790 4.856986 5.688929 5.924574 33 H 3.247333 3.775208 6.101401 4.630844 3.889930 34 H 2.645798 4.497218 5.139892 5.981261 4.132591 35 H 6.304755 4.871469 5.719511 4.864058 6.452105 36 H 5.961856 5.803188 4.323049 6.375255 6.415454 37 H 6.876164 4.697787 5.948936 5.370485 7.496871 38 H 3.671180 5.579708 5.076067 5.536357 3.129337 39 H 4.554659 7.206493 3.375042 7.309914 4.103679 40 H 4.637388 8.530618 2.164082 9.965330 5.932474 41 H 5.520220 9.390018 2.146713 9.746087 5.204386 42 H 1.080769 6.922273 4.803395 8.247382 3.149697 43 H 7.584218 1.081200 9.807876 2.945856 8.443379 44 H 3.135141 8.478656 5.778267 8.578706 1.081214 45 H 9.135260 2.738691 11.322552 2.164547 9.573073 46 H 7.324504 4.028946 8.748519 2.148134 7.000738 47 H 10.886016 5.076699 13.148450 3.409854 10.946959 48 H 9.440665 5.892825 11.027251 3.411061 8.805847 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385728 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810346 6.134355 8.076458 7.512717 8.386275 33 H 5.731519 4.910449 6.825332 6.149671 7.007673 34 H 7.024370 6.427508 8.244132 7.740351 8.562599 35 H 6.187667 4.660786 7.125539 5.841415 6.979691 36 H 7.661087 6.340318 8.715452 7.574343 8.680308 37 H 6.510416 5.573939 7.606962 6.818207 7.743889 38 H 6.874749 5.163479 7.721812 6.239451 7.448156 39 H 8.704014 6.881461 9.575358 7.946202 9.241391 40 H 11.149877 10.190477 12.375356 11.514534 12.545494 41 H 11.133044 9.363884 12.047866 10.426339 11.729284 42 H 9.278991 8.530567 10.407879 9.744324 10.621994 43 H 2.927629 4.311120 4.259503 5.312221 5.292651 44 H 9.750783 8.196401 10.477601 9.042302 10.155568 45 H 1.085285 3.406915 2.133563 3.878243 3.390370 46 H 3.396468 1.084717 3.876817 2.149191 3.398996 47 H 2.149339 3.877397 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322515 3.301127 0.000000 34 H 9.925527 2.578090 1.778482 0.000000 35 H 8.218959 3.061666 4.289292 4.727584 0.000000 36 H 9.955222 2.501239 4.743040 4.520137 1.775669 37 H 9.049769 2.483910 4.905940 4.855759 1.774303 38 H 8.613313 4.033231 2.566559 3.473929 3.486810 39 H 10.381138 4.310099 4.507689 4.621377 3.490820 40 H 13.895135 4.521075 6.126002 4.662597 6.452923 41 H 12.859402 5.808300 6.570004 6.159626 5.525948 42 H 11.905123 4.726813 3.641123 2.544267 6.711859 43 H 6.626682 5.172363 4.590715 5.262716 5.934184 44 H 11.147040 6.857677 4.779881 5.184206 7.047456 45 H 4.583095 6.842688 5.943365 7.047388 6.647467 46 H 4.597680 5.562939 4.412133 5.915188 3.817508 47 H 2.673675 8.957270 7.720329 9.090127 8.141641 48 H 2.673386 8.041533 6.636237 8.266464 6.066405 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983286 4.821817 0.000000 39 H 3.133472 4.671953 2.394813 0.000000 40 H 4.961541 6.181018 6.006831 4.954202 0.000000 41 H 4.504963 6.274172 4.731746 2.501130 4.303173 42 H 6.195819 7.016044 4.496755 5.225031 4.233985 43 H 6.849207 5.674935 6.556690 8.261203 9.375895 44 H 7.091624 8.242647 3.648092 4.460376 6.723923 45 H 7.970078 6.712311 7.409556 9.223200 11.207064 46 H 5.513652 4.974588 4.242416 5.853889 9.416080 47 H 9.700356 8.515569 8.757392 10.637768 13.290264 48 H 7.821855 7.237822 6.324275 7.910281 11.839768 41 42 43 44 45 41 H 0.000000 42 H 5.989955 0.000000 43 H 10.432912 7.586883 0.000000 44 H 5.409558 4.166841 9.274848 0.000000 45 H 11.589678 9.337613 2.281349 10.236766 0.000000 46 H 8.334579 7.935066 4.777516 7.400517 4.298857 47 H 13.105034 11.246224 4.716266 11.429158 2.459482 48 H 10.351820 10.135645 6.332054 8.995305 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0628068 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935223166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392627263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2305 1839. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3309 2958. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001432 -0.000001728 -0.000001181 2 9 0.000000993 -0.000001181 0.000001067 3 9 -0.000000657 0.000000913 0.000002648 4 8 -0.000000620 0.000000949 0.000000817 5 7 0.000000241 -0.000000191 0.000002016 6 7 -0.000000069 -0.000000385 -0.000001376 7 7 -0.000000229 0.000000135 0.000002727 8 7 -0.000000096 -0.000000655 0.000004067 9 7 -0.000000766 0.000001169 -0.000003352 10 6 -0.000000208 0.000000252 0.000000383 11 6 0.000000282 -0.000000471 -0.000000545 12 6 0.000000306 -0.000000891 0.000001118 13 6 -0.000000177 0.000000216 0.000001490 14 6 -0.000000383 0.000000794 -0.000001159 15 6 0.000000398 -0.000000459 -0.000001599 16 6 0.000000518 -0.000000239 0.000001051 17 6 -0.000000766 0.000001129 0.000001524 18 6 0.000000997 -0.000000474 -0.000001652 19 6 -0.000000164 -0.000000179 0.000001651 20 6 -0.000000863 0.000001365 0.000001924 21 6 0.000000575 -0.000000801 0.000003382 22 6 0.000001026 -0.000001556 -0.000002093 23 6 -0.000000630 0.000000557 0.000002407 24 6 0.000000016 -0.000000353 -0.000002274 25 6 0.000000464 0.000000005 0.000003593 26 6 0.000000270 -0.000000763 -0.000002842 27 6 -0.000000368 0.000000377 -0.000001417 28 6 0.000000469 -0.000000259 -0.000003297 29 6 -0.000000687 0.000001012 -0.000002370 30 6 -0.000000333 0.000000355 -0.000002544 31 6 -0.000000408 0.000001033 -0.000003280 32 1 0.000000443 -0.000000751 -0.000000559 33 1 0.000000581 -0.000000845 0.000000814 34 1 0.000001004 -0.000001268 0.000001178 35 1 -0.000000777 0.000001015 -0.000001294 36 1 -0.000000617 0.000000818 -0.000000932 37 1 -0.000000194 0.000000289 -0.000002096 38 1 -0.000000561 0.000000745 0.000001231 39 1 -0.000001233 0.000001624 0.000001275 40 1 0.000000477 -0.000000670 0.000001972 41 1 -0.000001424 0.000001998 0.000002313 42 1 0.000001025 -0.000001645 0.000003163 43 1 0.000001455 -0.000002139 -0.000002179 44 1 -0.000000635 0.000000746 0.000004232 45 1 0.000001095 -0.000001395 -0.000003031 46 1 -0.000000690 0.000000923 -0.000001461 47 1 0.000000563 -0.000000720 -0.000003597 48 1 -0.000001076 0.000001599 -0.000001913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000099 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= 7.73D-12 DEPred=-1.22D-11 R=-6.35D-01 Trust test=-6.35D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.08841687D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26048 0.73952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65020 0.00000 -0.00000 0.00000 0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 -0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 -0.00000 0.00000 1.88358 A21 1.91744 -0.00000 -0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 -0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 -0.00000 -0.00000 -0.00000 1.89985 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 -0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 -0.00000 0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 -0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 -0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 -0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 -0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 -0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 -0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A59 2.25272 0.00000 0.00000 -0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 -0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 -0.00000 -0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 0.00000 2.08284 A65 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 -0.00000 0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 -0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A71 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 -0.00000 0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 -0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 0.00000 -0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 -0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 -0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 0.00000 0.00000 -0.00000 0.00000 3.12621 D5 -2.85307 -0.00000 -0.00000 -0.00000 -0.00000 -2.85307 D6 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.512191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633121 2.627137 2 9 0 -3.562615 -1.017885 1.751501 3 9 0 -6.953655 -0.906179 -1.480701 4 8 0 -0.769905 0.275557 -1.203630 5 7 0 -2.138745 1.986178 0.763995 6 7 0 1.556314 -1.068445 0.257635 7 7 0 -1.855256 2.696685 -0.349363 8 7 0 -3.726384 3.486129 0.631541 9 7 0 8.613571 0.928096 -1.745832 10 6 0 -1.497814 -0.216164 -0.101791 11 6 0 -0.873093 -1.582563 0.305069 12 6 0 -1.381774 0.793727 1.068041 13 6 0 -2.971744 -0.418641 -0.466323 14 6 0 -0.802278 -2.536246 -0.888871 15 6 0 0.489298 -1.406003 0.914281 16 6 0 -3.934333 -0.803306 0.467789 17 6 0 -3.417791 -0.208297 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274496 -0.973794 0.158916 20 6 0 -4.752358 -0.368208 -2.134179 21 6 0 -3.260873 2.458877 1.325303 22 6 0 2.411824 -1.233728 2.402342 23 6 0 -5.660373 -0.748564 -1.155947 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836147 3.584628 -0.383367 26 6 0 5.139553 -0.645125 1.221763 27 6 0 3.982848 -0.109154 -0.832840 28 6 0 6.342448 -0.258824 0.652502 29 6 0 5.180363 0.278307 -1.413943 30 6 0 6.367813 0.206435 -0.671251 31 6 0 7.605534 0.604001 -1.263514 32 1 0 -1.531104 -2.008903 1.069147 33 1 0 -0.331254 1.063730 1.198445 34 1 0 -1.765293 0.383511 2.000837 35 1 0 -0.133750 -2.135242 -1.652111 36 1 0 -1.794007 -2.674815 -1.327441 37 1 0 -0.424511 -3.511288 -0.570398 38 1 0 -0.985364 1.225223 -1.278098 39 1 0 -2.686366 0.082961 -2.517841 40 1 0 -5.988726 -1.269225 0.918746 41 1 0 -5.088821 -0.202970 -3.151951 42 1 0 -3.686951 2.035998 2.224021 43 1 0 3.095116 -1.209377 3.239905 44 1 0 -2.900656 4.328060 -1.165781 45 1 0 5.137211 -1.017661 2.241104 46 1 0 3.057374 -0.055792 -1.396100 47 1 0 7.264102 -0.319624 1.222221 48 1 0 5.204001 0.638225 -2.437593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545744 4.266735 6.301749 0.000000 5 N 4.998349 3.467993 6.048781 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820850 7 N 5.869880 4.596383 6.344622 2.787404 1.350834 8 N 7.094537 4.644058 5.845444 4.734596 2.188148 9 N 9.345255 12.817086 15.677161 9.421752 11.091937 10 C 3.815814 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593753 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952737 4.110529 6.391152 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255104 9.944523 4.298705 5.638444 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883936 3.515760 5.730087 4.167411 1.340777 22 C 1.712540 6.013661 10.143842 5.040275 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854570 24 C 3.975753 7.623685 11.078774 5.079777 6.603560 25 C 7.016616 5.125286 6.190749 3.986495 2.087547 26 C 4.702805 8.726242 12.394239 6.453827 7.752866 27 C 4.966829 8.027367 10.984629 4.782692 6.664398 28 C 6.077176 9.994712 13.481691 7.369963 8.774002 29 C 6.285541 9.388281 12.191877 5.953984 7.824934 30 C 6.759532 10.294761 13.392335 7.157878 8.808459 31 C 8.184086 11.681113 14.638915 8.382091 10.048492 32 H 2.797449 2.361093 6.092765 3.311147 4.052532 33 H 3.241731 3.883386 7.410436 2.565852 2.075255 34 H 3.293174 2.292695 6.379931 3.357240 2.058589 35 H 4.400682 4.958848 6.931889 2.533333 5.181088 36 H 4.822417 3.918326 5.456513 3.125509 5.120333 37 H 3.893451 4.632059 7.088369 3.854928 5.911120 38 H 5.145230 4.566424 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331751 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762140 5.369353 42 H 5.780646 3.092723 5.749150 4.832919 2.128638 43 H 2.449417 6.824764 11.106478 6.073584 6.613245 44 H 7.958337 6.125999 6.627461 4.578681 3.128731 45 H 4.435366 8.713592 12.651218 6.959355 8.009022 46 H 4.893291 7.393057 10.047439 3.846414 5.986260 47 H 6.780830 10.862114 14.484283 8.413338 9.692277 48 H 7.109438 9.856205 12.292658 6.110789 8.122997 6 7 8 9 10 6 N 0.000000 7 N 5.116978 0.000000 8 N 6.985045 2.255330 0.000000 9 N 7.602955 10.708612 12.824582 0.000000 10 C 3.191124 2.945122 4.383067 10.307875 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571667 2.419602 3.596771 10.384741 1.549791 13 C 4.631379 3.311417 4.125775 11.733301 1.531780 14 C 3.005307 5.365016 6.865206 10.069471 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152136 4.297593 12.858762 2.570172 17 C 5.440751 3.592336 4.418365 12.084938 2.544919 18 C 1.375819 5.982480 7.793489 6.859209 4.382317 19 C 6.832179 5.042020 4.744570 14.146506 3.860738 20 C 6.783101 4.579556 4.853632 13.434257 3.840023 21 C 6.065246 2.199277 1.324105 12.360323 3.507252 22 C 2.314948 6.420904 7.942946 7.768043 4.753040 23 C 7.360782 5.196078 4.986788 14.384179 4.326846 24 C 2.448970 6.709130 8.678065 5.391744 5.484664 25 C 6.430839 1.323535 1.353612 11.832561 4.039362 26 C 3.734748 7.909708 9.799003 4.832230 6.781625 27 C 2.827974 6.495378 8.631496 4.832498 5.530238 28 C 4.870162 8.771609 10.742741 3.509812 7.876578 29 C 4.212083 7.515439 9.685260 3.509885 6.823803 30 C 5.063464 8.597897 10.693291 2.592093 7.897529 31 C 6.457866 9.732500 11.845264 1.163531 9.213752 32 H 3.327937 4.925424 5.933475 10.929981 2.141521 33 H 2.999034 2.717506 4.209074 9.417911 2.165549 34 H 4.022438 3.298834 3.917536 11.047846 2.202771 35 H 2.764327 5.292282 7.051375 9.268681 2.819046 36 H 4.039498 5.460164 6.747512 11.021510 2.763135 37 H 3.252198 6.374544 7.830126 10.137885 3.497058 38 H 3.752268 1.945369 4.033808 9.614916 1.929741 39 H 5.198974 3.496368 4.752031 11.357764 2.709138 40 H 7.576610 5.867036 5.273904 15.005174 4.724270 41 H 7.518787 5.168988 5.457151 13.820710 4.711580 42 H 6.402818 3.227060 2.154165 12.972664 3.908191 43 H 3.358825 7.255781 8.682407 7.738198 5.766143 44 H 7.142336 2.102566 2.149662 12.019718 4.873399 45 H 4.093842 8.330755 10.071650 5.636196 7.082027 46 H 2.452242 5.727628 7.916812 5.653465 4.738217 47 H 5.836951 9.732969 11.645748 3.491018 8.861991 48 H 4.845884 7.644022 9.863160 3.491092 7.148446 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829125 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527320 6.982492 5.318025 3.578016 25 C 5.570224 3.465678 4.006425 6.469718 6.135867 26 C 6.153944 6.679942 8.288188 6.583044 4.722114 27 C 5.200570 5.762613 6.971116 5.365756 4.115719 28 C 7.344183 7.806673 9.382509 7.655690 5.970253 29 C 6.562177 7.034738 8.236538 6.632450 5.501238 30 C 7.522262 7.964053 9.362694 7.679834 6.298477 31 C 8.895428 9.286757 10.656459 8.982918 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745377 1.088793 2.861093 4.219335 3.076709 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636672 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568109 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419493 4.448425 4.798487 7.183214 6.978390 45 H 6.339645 6.866903 8.569955 6.883340 4.849161 46 H 4.546821 5.147787 6.111171 4.615934 3.708901 47 H 8.285537 8.718629 10.374657 8.627665 6.868262 48 H 7.027458 7.462311 8.476183 6.967868 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090589 6.840099 4.147091 4.710090 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880782 7.709656 1.467740 9.232262 9.085486 25 C 4.602657 4.080861 7.279433 5.197965 4.728861 26 C 9.106531 9.076492 2.508205 10.473303 10.449351 27 C 8.053275 7.460674 2.478545 9.350379 8.835407 28 C 10.292852 10.057035 3.777479 11.649386 11.439942 29 C 9.369551 8.619360 3.758526 10.646394 9.979763 30 C 10.413991 9.856070 4.267157 11.731388 11.230698 31 C 11.753572 11.064912 5.695692 13.054039 12.426615 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468719 3.612504 5.446813 5.718653 34 H 2.909211 4.161338 4.713274 4.189208 5.156161 35 H 4.551094 3.809521 4.075132 5.572794 4.968534 36 H 3.362498 2.986333 5.339819 4.149281 3.837069 37 H 4.553004 4.616685 4.323594 5.522058 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591190 7.109604 3.980428 5.090109 43 H 7.567211 8.278963 2.219678 8.921793 9.548361 44 H 5.483426 4.605834 7.994875 5.958155 5.140188 45 H 9.245729 9.484180 2.740928 10.617960 10.833672 46 H 7.274396 6.487871 2.665989 8.525307 7.850751 47 H 11.234236 11.094220 4.655314 12.600595 12.476501 48 H 9.696825 8.688766 4.628170 10.915098 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711887 8.834997 0.000000 24 C 7.859906 2.536360 9.745297 0.000000 25 C 2.089800 7.649702 5.229693 8.000085 0.000000 26 C 8.956155 3.029971 11.059051 1.403609 9.169462 27 C 7.982722 3.768180 9.669796 1.403615 7.768187 28 C 10.003117 4.411596 12.148170 2.425137 10.004587 29 C 9.138535 4.951271 10.892317 2.425992 8.732598 30 C 10.088178 5.212570 12.075770 2.799652 9.808565 31 C 11.323487 6.617429 13.335115 4.228213 10.894379 32 H 4.797788 4.233791 4.856990 5.688928 5.924569 33 H 3.247337 3.775203 6.101400 4.630881 3.889929 34 H 2.645799 4.497219 5.139896 5.981289 4.132591 35 H 6.304745 4.871474 5.719494 4.864051 6.452098 36 H 5.961840 5.803191 4.323035 6.375248 6.415447 37 H 6.876155 4.697793 5.948929 5.370465 7.496866 38 H 3.671177 5.579692 5.076068 5.536368 3.129334 39 H 4.554645 7.206484 3.375042 7.309911 4.103668 40 H 4.637371 8.530625 2.164082 9.965339 5.932465 41 H 5.520202 9.390011 2.146713 9.746081 5.204373 42 H 1.080769 6.922281 4.803370 8.247424 3.149698 43 H 7.584219 1.081200 9.807877 2.945858 8.443368 44 H 3.135141 8.478646 5.778257 8.578739 1.081214 45 H 9.135252 2.738688 11.322552 2.164548 9.573053 46 H 7.324606 4.028949 8.748527 2.148134 7.000848 47 H 10.886037 5.076699 13.148449 3.409854 10.946968 48 H 9.440777 5.892829 11.027258 3.411061 8.805970 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731532 4.910524 6.825357 6.149746 7.007725 34 H 7.024382 6.427562 8.244153 7.740408 8.562641 35 H 6.187675 4.660753 7.125541 5.841382 6.979675 36 H 7.661092 6.340292 8.715451 7.574315 8.680293 37 H 6.510418 5.573886 7.606954 6.818153 7.743856 38 H 6.874745 5.163520 7.721816 6.239494 7.448181 39 H 8.704008 6.881464 9.575352 7.946205 9.241390 40 H 11.149884 10.190491 12.375365 11.514549 12.545506 41 H 11.133037 9.363880 12.047859 10.426334 11.729278 42 H 9.279015 8.530644 10.407917 9.744410 10.622061 43 H 2.927627 4.311126 4.259504 5.312228 5.292656 44 H 9.750789 8.196483 10.477625 9.042397 10.155632 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322572 3.301125 0.000000 34 H 9.925573 2.578087 1.778482 0.000000 35 H 8.218941 3.061666 4.289300 4.727586 0.000000 36 H 9.955204 2.501238 4.743044 4.520135 1.775669 37 H 9.049732 2.483911 4.905945 4.855760 1.774302 38 H 8.613342 4.033232 2.566555 3.473929 3.486811 39 H 10.381138 4.310104 4.507687 4.621380 3.490810 40 H 13.895148 4.521077 6.126002 4.662601 6.452908 41 H 12.859396 5.808305 6.570002 6.159629 5.525932 42 H 11.905198 4.726800 3.641128 2.544267 6.711846 43 H 6.626689 5.172364 4.590706 5.262713 5.934191 44 H 11.147116 6.857673 4.779879 5.184206 7.047450 45 H 4.583095 6.842694 5.943352 7.047380 6.647491 46 H 4.597680 5.562933 4.412232 5.915259 3.817451 47 H 2.673675 8.957273 7.720341 9.090138 8.141650 48 H 2.673386 8.041527 6.636330 8.266535 6.066357 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671953 2.394814 0.000000 40 H 4.961523 6.181010 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195795 7.016030 4.496751 5.225015 4.233959 43 H 6.849210 5.674943 6.556672 8.261193 9.375903 44 H 7.091619 8.242643 3.648090 4.460365 6.723915 45 H 7.970097 6.712337 7.409536 9.223192 11.207069 46 H 5.513610 4.974512 4.242482 5.853896 9.416096 47 H 9.700363 8.515573 8.757387 10.637760 13.290270 48 H 7.821815 7.237750 6.324337 7.910287 11.839785 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432905 7.586891 0.000000 44 H 5.409545 4.166841 9.274835 0.000000 45 H 11.589672 9.337610 2.281340 10.236743 0.000000 46 H 8.334577 7.935162 4.777524 7.400630 4.298856 47 H 13.105026 11.246249 4.716265 11.429165 2.459481 48 H 10.351817 10.135751 6.332063 8.995435 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933332819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390736261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2841 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001246 -0.000001734 -0.000001404 2 9 0.000000850 -0.000001190 0.000000989 3 9 -0.000000667 0.000000888 0.000002676 4 8 -0.000000559 0.000000808 0.000000598 5 7 0.000000484 -0.000000538 0.000002180 6 7 0.000000119 -0.000000174 -0.000001348 7 7 -0.000000282 0.000000173 0.000002715 8 7 0.000000244 -0.000000363 0.000003934 9 7 -0.000000792 0.000001235 -0.000003379 10 6 -0.000000019 0.000000069 0.000000560 11 6 0.000000205 -0.000000224 -0.000000542 12 6 0.000000457 -0.000000717 0.000001176 13 6 -0.000000168 0.000000265 0.000001170 14 6 -0.000000378 0.000000563 -0.000001245 15 6 0.000000435 -0.000000609 -0.000001179 16 6 0.000000261 -0.000000378 0.000001425 17 6 -0.000000860 0.000001114 0.000001418 18 6 0.000000562 -0.000000684 -0.000001804 19 6 0.000000053 -0.000000170 0.000001825 20 6 -0.000000982 0.000001331 0.000002010 21 6 0.000000603 -0.000000920 0.000003203 22 6 0.000001161 -0.000001555 -0.000001978 23 6 -0.000000507 0.000000694 0.000002131 24 6 0.000000182 -0.000000312 -0.000002198 25 6 -0.000000147 0.000000150 0.000003743 26 6 0.000000600 -0.000000768 -0.000002803 27 6 -0.000000359 0.000000574 -0.000001871 28 6 0.000000336 -0.000000373 -0.000003131 29 6 -0.000000664 0.000000976 -0.000002203 30 6 -0.000000301 0.000000475 -0.000002765 31 6 -0.000000614 0.000000876 -0.000003114 32 1 0.000000510 -0.000000729 -0.000000582 33 1 0.000000553 -0.000000813 0.000000871 34 1 0.000000935 -0.000001350 0.000001128 35 1 -0.000000732 0.000001068 -0.000001321 36 1 -0.000000596 0.000000834 -0.000000900 37 1 -0.000000218 0.000000351 -0.000002078 38 1 -0.000000599 0.000000789 0.000001286 39 1 -0.000001165 0.000001607 0.000001333 40 1 0.000000449 -0.000000675 0.000001991 41 1 -0.000001444 0.000001994 0.000002290 42 1 0.000000998 -0.000001548 0.000003150 43 1 0.000001527 -0.000002108 -0.000002194 44 1 -0.000000582 0.000000706 0.000004235 45 1 0.000001065 -0.000001436 -0.000003029 46 1 -0.000000638 0.000000936 -0.000001428 47 1 0.000000568 -0.000000745 -0.000003577 48 1 -0.000001127 0.000001640 -0.000001964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000023 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -5.09D-11 DEPred=-4.51D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-6.83190052D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79436 0.20564 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 -0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 0.00000 0.00000 2.65020 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.536166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633129 2.627136 2 9 0 -3.562614 -1.017881 1.751504 3 9 0 -6.953658 -0.906175 -1.480695 4 8 0 -0.769905 0.275549 -1.203634 5 7 0 -2.138739 1.986178 0.763989 6 7 0 1.556313 -1.068448 0.257636 7 7 0 -1.855250 2.696681 -0.349372 8 7 0 -3.726373 3.486134 0.631535 9 7 0 8.613565 0.928114 -1.745826 10 6 0 -1.497813 -0.216167 -0.101792 11 6 0 -0.873094 -1.582567 0.305070 12 6 0 -1.381770 0.793726 1.068037 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802281 -2.536252 -0.888868 15 6 0 0.489296 -1.406007 0.914281 16 6 0 -3.934333 -0.803304 0.467791 17 6 0 -3.417792 -0.208301 -1.772192 18 6 0 2.655888 -0.964240 1.077972 19 6 0 -5.274496 -0.973790 0.158920 20 6 0 -4.752360 -0.368211 -2.134177 21 6 0 -3.260864 2.458882 1.325298 22 6 0 2.411824 -1.233736 2.402341 23 6 0 -5.660374 -0.748563 -1.155943 24 6 0 3.943020 -0.572129 0.491625 25 6 0 -2.836137 3.584628 -0.383376 26 6 0 5.139552 -0.645135 1.221760 27 6 0 3.982843 -0.109141 -0.832834 28 6 0 6.342447 -0.258829 0.652500 29 6 0 5.180357 0.278324 -1.413937 30 6 0 6.367809 0.206443 -0.671248 31 6 0 7.605529 0.604014 -1.263510 32 1 0 -1.531106 -2.008904 1.069148 33 1 0 -0.331249 1.063726 1.198440 34 1 0 -1.765289 0.383513 2.000834 35 1 0 -0.133752 -2.135250 -1.652109 36 1 0 -1.794010 -2.674820 -1.327439 37 1 0 -0.424516 -3.511294 -0.570393 38 1 0 -0.985362 1.225216 -1.278103 39 1 0 -2.686367 0.082954 -2.517842 40 1 0 -5.988726 -1.269217 0.918751 41 1 0 -5.088824 -0.202974 -3.151949 42 1 0 -3.686942 2.036007 2.224018 43 1 0 3.095116 -1.209385 3.239905 44 1 0 -2.900646 4.328058 -1.165792 45 1 0 5.137212 -1.017682 2.241097 46 1 0 3.057368 -0.055772 -1.396092 47 1 0 7.264102 -0.319636 1.222216 48 1 0 5.203994 0.638253 -2.437583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998354 3.467993 6.048781 2.944741 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820844 7 N 5.869885 4.596383 6.344622 2.787403 1.350834 8 N 7.094542 4.644060 5.845448 4.734596 2.188148 9 N 9.345254 12.817080 15.677159 9.421747 11.091921 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593757 2.916355 6.358587 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110530 6.391154 2.829550 4.997042 15 C 1.749197 4.155666 7.834750 2.983083 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638440 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883941 3.515762 5.730090 4.167411 1.340777 22 C 1.712540 6.013659 10.143841 5.040277 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623682 11.078773 5.079775 6.603552 25 C 7.016621 5.125287 6.190750 3.986495 2.087547 26 C 4.702805 8.726240 12.394238 6.453827 7.752863 27 C 4.966828 8.027362 10.984627 4.782686 6.664381 28 C 6.077176 9.994709 13.481690 7.369962 8.773996 29 C 6.285541 9.388275 12.191875 5.953978 7.824915 30 C 6.759532 10.294756 13.392334 7.157875 8.808446 31 C 8.184086 11.681108 14.638913 8.382086 10.048477 32 H 2.797449 2.361093 6.092764 3.311147 4.052533 33 H 3.241736 3.883386 7.410436 2.565852 2.075255 34 H 3.293178 2.292694 6.379930 3.357240 2.058589 35 H 4.400680 4.958849 6.931891 2.533333 5.181088 36 H 4.822415 3.918328 5.456515 3.125507 5.120333 37 H 3.893447 4.632060 7.088369 3.854928 5.911120 38 H 5.145234 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331751 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780650 3.092727 5.749154 4.832919 2.128638 43 H 2.449417 6.824762 11.106478 6.073586 6.613246 44 H 7.958341 6.126000 6.627463 4.578680 3.128731 45 H 4.435366 8.713591 12.651217 6.959357 8.009025 46 H 4.893291 7.393050 10.047437 3.846405 5.986238 47 H 6.780830 10.862112 14.484282 8.413338 9.692274 48 H 7.109437 9.856198 12.292655 6.110781 8.122973 6 7 8 9 10 6 N 0.000000 7 N 5.116973 0.000000 8 N 6.985040 2.255330 0.000000 9 N 7.602955 10.708594 12.824561 0.000000 10 C 3.191121 2.945122 4.383068 10.307870 0.000000 11 C 2.483664 4.439018 5.825762 10.025288 1.556553 12 C 3.571662 2.419602 3.596771 10.384729 1.549791 13 C 4.631377 3.311416 4.125777 11.733297 1.531780 14 C 3.005309 5.365015 6.865207 10.069476 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501060 4.152136 4.297596 12.858758 2.570172 17 C 5.440751 3.592336 4.418368 12.084936 2.544919 18 C 1.375819 5.982476 7.793484 6.859209 4.382316 19 C 6.832178 5.042020 4.744573 14.146503 3.860738 20 C 6.783100 4.579556 4.853636 13.434255 3.840023 21 C 6.065241 2.199277 1.324105 12.360304 3.507253 22 C 2.314948 6.420905 7.942946 7.768042 4.753041 23 C 7.360781 5.196078 4.986792 14.384177 4.326846 24 C 2.448970 6.709122 8.678056 5.391744 5.484662 25 C 6.430834 1.323535 1.353612 11.832540 4.039362 26 C 3.734747 7.909706 9.798999 4.832230 6.781624 27 C 2.827975 6.495360 8.631476 4.832498 5.530232 28 C 4.870162 8.771603 10.742733 3.509812 7.876576 29 C 4.212083 7.515419 9.685238 3.509885 6.823797 30 C 5.063464 8.597883 10.693275 2.592093 7.897524 31 C 6.457866 9.732484 11.845244 1.163531 9.213747 32 H 3.327937 4.925423 5.933476 10.929982 2.141521 33 H 2.999028 2.717506 4.209074 9.417897 2.165549 34 H 4.022433 3.298834 3.917536 11.047835 2.202771 35 H 2.764328 5.292281 7.051376 9.268686 2.819046 36 H 4.039499 5.460163 6.747514 11.021515 2.763134 37 H 3.252202 6.374544 7.830127 10.137894 3.497058 38 H 3.752266 1.945368 4.033808 9.614907 1.929741 39 H 5.198974 3.496368 4.752033 11.357762 2.709138 40 H 7.576609 5.867036 5.273907 15.005171 4.724270 41 H 7.518786 5.168988 5.457155 13.820709 4.711580 42 H 6.402813 3.227060 2.154165 12.972646 3.908192 43 H 3.358825 7.255783 8.682408 7.738197 5.766144 44 H 7.142331 2.102566 2.149661 12.019696 4.873399 45 H 4.093841 8.330759 10.071652 5.636196 7.082028 46 H 2.452243 5.727603 7.916787 5.653465 4.738208 47 H 5.836950 9.732966 11.645743 3.491018 8.861989 48 H 4.845885 7.643996 9.863131 3.491092 7.148438 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403774 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740600 4.792197 2.440261 4.674860 6.151835 21 C 4.803709 2.523871 3.402006 5.991538 5.400927 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074266 5.062726 2.795202 5.183458 6.522002 24 C 4.924504 5.527313 6.982491 5.318027 3.578016 25 C 5.570224 3.465678 4.006425 6.469719 6.135867 26 C 6.153943 6.679940 8.288187 6.583043 4.722113 27 C 5.200571 5.762599 6.971112 5.365763 4.115719 28 C 7.344183 7.806668 9.382508 7.655691 5.970253 29 C 6.562178 7.034724 8.236534 6.632457 5.501238 30 C 7.522263 7.964043 9.362691 7.679839 6.298477 31 C 8.895428 9.286746 10.656455 8.982923 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088794 2.861093 4.219335 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161830 5.049957 3.426965 5.636673 6.479468 41 H 5.623756 5.704730 3.426533 5.379607 7.006921 42 H 4.969323 2.862407 3.711435 6.238340 5.568109 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798487 7.183214 6.978389 45 H 6.339643 6.866905 8.569955 6.883336 4.849161 46 H 4.546822 5.147769 6.111165 4.615945 3.708902 47 H 8.285536 8.718626 10.374657 8.627664 6.868261 48 H 7.027459 7.462294 8.476177 6.967878 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439583 4.090591 6.840095 4.147094 4.710093 22 C 6.648418 7.243112 1.373371 8.011244 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602658 4.080863 7.279429 5.197966 4.728863 26 C 9.106530 9.076492 2.508205 10.473302 10.449351 27 C 8.053270 7.460672 2.478545 9.350376 8.835405 28 C 10.292850 10.057034 3.777479 11.649384 11.439942 29 C 9.369546 8.619357 3.758526 10.646391 9.979761 30 C 10.413987 9.856068 4.267157 11.731385 11.230697 31 C 11.753568 11.064910 5.695692 13.054035 12.426613 32 H 2.755105 3.856808 4.315359 3.989103 4.830077 33 H 4.123331 4.468719 3.612499 5.446813 5.718653 34 H 2.909210 4.161338 4.713271 4.189207 5.156161 35 H 4.551096 3.809523 4.075132 5.572797 4.968536 36 H 3.362500 2.986333 5.339820 4.149283 3.837070 37 H 4.553005 4.616685 4.323597 5.522059 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347718 4.591193 7.109599 3.980432 5.090112 43 H 7.567210 8.278964 2.219678 8.921793 9.548361 44 H 5.483427 4.605835 7.994871 5.958156 5.140190 45 H 9.245729 9.484180 2.740927 10.617959 10.833673 46 H 7.274390 6.487867 2.665989 8.525303 7.850748 47 H 11.234235 11.094220 4.655314 12.600594 12.476501 48 H 9.696819 8.688762 4.628169 10.915093 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711890 8.834997 0.000000 24 C 7.859897 2.536360 9.745295 0.000000 25 C 2.089800 7.649702 5.229695 8.000076 0.000000 26 C 8.956151 3.029971 11.059050 1.403609 9.169459 27 C 7.982704 3.768179 9.669793 1.403615 7.768168 28 C 10.003109 4.411596 12.148169 2.425137 10.004579 29 C 9.138515 4.951270 10.892315 2.425992 8.732576 30 C 10.088163 5.212570 12.075768 2.799652 9.808549 31 C 11.323470 6.617429 13.335113 4.228213 10.894361 32 H 4.797789 4.233791 4.856989 5.688929 5.924570 33 H 3.247337 3.775204 6.101400 4.630873 3.889929 34 H 2.645799 4.497219 5.139895 5.981283 4.132591 35 H 6.304747 4.871474 5.719496 4.864053 6.452098 36 H 5.961842 5.803191 4.323037 6.375250 6.415447 37 H 6.876156 4.697792 5.948930 5.370470 7.496866 38 H 3.671177 5.579695 5.076068 5.536364 3.129334 39 H 4.554647 7.206485 3.375042 7.309910 4.103669 40 H 4.637374 8.530624 2.164082 9.965337 5.932467 41 H 5.520204 9.390012 2.146713 9.746081 5.204375 42 H 1.080769 6.922280 4.803374 8.247416 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443370 44 H 3.135141 8.478647 5.778259 8.578730 1.081214 45 H 9.135254 2.738689 11.322552 2.164548 9.573056 46 H 7.324583 4.028948 8.748524 2.148134 7.000822 47 H 10.886032 5.076699 13.148449 3.409854 10.946965 48 H 9.440751 5.892828 11.027255 3.411061 8.805941 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512713 8.386275 33 H 5.731529 4.910507 6.825351 6.149730 7.007713 34 H 7.024379 6.427551 8.244149 7.740396 8.562632 35 H 6.187674 4.660760 7.125541 5.841389 6.979679 36 H 7.661092 6.340297 8.715452 7.574321 8.680297 37 H 6.510419 5.573898 7.606957 6.818166 7.743864 38 H 6.874744 5.163510 7.721813 6.239483 7.448174 39 H 8.704008 6.881462 9.575352 7.946202 9.241389 40 H 11.149883 10.190487 12.375363 11.514545 12.545503 41 H 11.133037 9.363879 12.047859 10.426333 11.729277 42 H 9.279010 8.530627 10.407909 9.744391 10.622047 43 H 2.927628 4.311125 4.259504 5.312226 5.292656 44 H 9.750786 8.196463 10.477618 9.042374 10.155616 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322559 3.301125 0.000000 34 H 9.925563 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289298 4.727586 0.000000 36 H 9.955209 2.501238 4.743043 4.520135 1.775669 37 H 9.049741 2.483911 4.905944 4.855760 1.774303 38 H 8.613334 4.033232 2.566556 3.473929 3.486811 39 H 10.381136 4.310104 4.507687 4.621380 3.490811 40 H 13.895145 4.521077 6.126002 4.662600 6.452911 41 H 12.859395 5.808304 6.570002 6.159628 5.525934 42 H 11.905182 4.726802 3.641128 2.544267 6.711848 43 H 6.626687 5.172364 4.590707 5.262714 5.934190 44 H 11.147097 6.857673 4.779880 5.184206 7.047450 45 H 4.583095 6.842693 5.943354 7.047382 6.647487 46 H 4.597680 5.562934 4.412211 5.915244 3.817463 47 H 2.673675 8.957273 7.720338 9.090136 8.141649 48 H 2.673386 8.041528 6.636309 8.266519 6.066368 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671953 2.394814 0.000000 40 H 4.961525 6.181011 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195799 7.016032 4.496751 5.225017 4.233963 43 H 6.849210 5.674942 6.556675 8.261194 9.375901 44 H 7.091619 8.242643 3.648089 4.460366 6.723916 45 H 7.970094 6.712332 7.409539 9.223193 11.207068 46 H 5.513619 4.974529 4.242466 5.853893 9.416092 47 H 9.700362 8.515573 8.757387 10.637760 13.290269 48 H 7.821824 7.237767 6.324322 7.910284 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989936 0.000000 43 H 10.432906 7.586890 0.000000 44 H 5.409547 4.166842 9.274837 0.000000 45 H 11.589672 9.337612 2.281342 10.236746 0.000000 46 H 8.334576 7.935141 4.777522 7.400604 4.298856 47 H 13.105026 11.246244 4.716266 11.429161 2.459481 48 H 10.351815 10.135727 6.332061 8.995404 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935108731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392512214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3539 2982. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2727 1978. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001232 -0.000001728 -0.000001356 2 9 0.000000838 -0.000001196 0.000000981 3 9 -0.000000664 0.000000883 0.000002676 4 8 -0.000000559 0.000000774 0.000000604 5 7 0.000000535 -0.000000496 0.000002133 6 7 0.000000092 -0.000000214 -0.000001325 7 7 -0.000000300 0.000000244 0.000002742 8 7 0.000000250 -0.000000361 0.000003884 9 7 -0.000000855 0.000001190 -0.000003352 10 6 -0.000000008 0.000000087 0.000000547 11 6 0.000000239 -0.000000260 -0.000000551 12 6 0.000000468 -0.000000732 0.000001198 13 6 -0.000000151 0.000000261 0.000001163 14 6 -0.000000387 0.000000574 -0.000001240 15 6 0.000000473 -0.000000575 -0.000001229 16 6 0.000000262 -0.000000384 0.000001463 17 6 -0.000000890 0.000001124 0.000001381 18 6 0.000000570 -0.000000670 -0.000001811 19 6 0.000000028 -0.000000179 0.000001798 20 6 -0.000000982 0.000001333 0.000002029 21 6 0.000000525 -0.000000960 0.000003260 22 6 0.000001167 -0.000001544 -0.000001994 23 6 -0.000000485 0.000000694 0.000002138 24 6 0.000000150 -0.000000306 -0.000002196 25 6 -0.000000109 0.000000117 0.000003739 26 6 0.000000571 -0.000000749 -0.000002791 27 6 -0.000000375 0.000000542 -0.000001854 28 6 0.000000323 -0.000000396 -0.000003013 29 6 -0.000000782 0.000000957 -0.000002268 30 6 -0.000000400 0.000000433 -0.000002709 31 6 -0.000000328 0.000000987 -0.000003251 32 1 0.000000509 -0.000000731 -0.000000583 33 1 0.000000553 -0.000000810 0.000000872 34 1 0.000000934 -0.000001346 0.000001127 35 1 -0.000000732 0.000001072 -0.000001320 36 1 -0.000000601 0.000000833 -0.000000901 37 1 -0.000000218 0.000000351 -0.000002079 38 1 -0.000000605 0.000000807 0.000001288 39 1 -0.000001160 0.000001615 0.000001337 40 1 0.000000455 -0.000000682 0.000001994 41 1 -0.000001442 0.000001999 0.000002292 42 1 0.000000994 -0.000001554 0.000003149 43 1 0.000001522 -0.000002113 -0.000002191 44 1 -0.000000587 0.000000704 0.000004246 45 1 0.000001069 -0.000001415 -0.000003028 46 1 -0.000000624 0.000000922 -0.000001435 47 1 0.000000594 -0.000000728 -0.000003569 48 1 -0.000001107 0.000001627 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000035 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 4.64D-11 DEPred=-2.54D-12 R=-1.83D+01 Trust test=-1.83D+01 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.96710496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30551 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 -0.00000 0.00000 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D101 -3.13172 -0.00000 0.00000 -0.00001 -0.00001 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12117 D105 3.13343 0.00000 0.00000 0.00001 0.00001 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000448 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-2.280213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761752 -1.633058 2.627144 2 9 0 -3.562626 -1.017921 1.751482 3 9 0 -6.953633 -0.906201 -1.480757 4 8 0 -0.769900 0.275611 -1.203591 5 7 0 -2.138789 1.986178 0.764045 6 7 0 1.556327 -1.068435 0.257633 7 7 0 -1.855292 2.696711 -0.349294 8 7 0 -3.726464 3.486088 0.631579 9 7 0 8.613606 0.927978 -1.745880 10 6 0 -1.497817 -0.216139 -0.101771 11 6 0 -0.873083 -1.582539 0.305070 12 6 0 -1.381803 0.793733 1.068080 13 6 0 -2.971739 -0.418627 -0.466324 14 6 0 -0.802262 -2.536203 -0.888884 15 6 0 0.489306 -1.405974 0.914281 16 6 0 -3.934333 -0.803324 0.467769 17 6 0 -3.417774 -0.208263 -1.772194 18 6 0 2.655900 -0.964211 1.077972 19 6 0 -5.274491 -0.973826 0.158878 20 6 0 -4.752335 -0.368186 -2.134198 21 6 0 -3.260944 2.458836 1.325335 22 6 0 2.411828 -1.233675 2.402346 23 6 0 -5.660356 -0.748575 -1.155984 24 6 0 3.943036 -0.572128 0.491617 25 6 0 -2.836203 3.584630 -0.383306 26 6 0 5.139557 -0.645051 1.221780 27 6 0 3.982878 -0.109254 -0.832881 28 6 0 6.342457 -0.258780 0.652508 29 6 0 5.180398 0.278177 -1.413996 30 6 0 6.367838 0.206376 -0.671280 31 6 0 7.605565 0.603910 -1.263555 32 1 0 -1.531091 -2.008895 1.069142 33 1 0 -0.331288 1.063750 1.198497 34 1 0 -1.765323 0.383497 2.000867 35 1 0 -0.133743 -2.135180 -1.652122 36 1 0 -1.793991 -2.674779 -1.327452 37 1 0 -0.424481 -3.511246 -0.570427 38 1 0 -0.985370 1.225276 -1.278046 39 1 0 -2.686346 0.083020 -2.517830 40 1 0 -5.988725 -1.269281 0.918694 41 1 0 -5.088790 -0.202932 -3.151971 42 1 0 -3.687032 2.035928 2.224034 43 1 0 3.095116 -1.209315 3.239912 44 1 0 -2.900713 4.328075 -1.165707 45 1 0 5.137204 -1.017504 2.241152 46 1 0 3.057413 -0.055946 -1.396161 47 1 0 7.264102 -0.319523 1.222247 48 1 0 5.204048 0.638016 -2.437673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770994 4.686019 0.000000 4 O 4.545713 4.266732 6.301750 0.000000 5 N 4.998314 3.467990 6.048777 2.944739 0.000000 6 N 2.562173 5.332711 8.687216 3.058262 4.820891 7 N 5.869838 4.596383 6.344625 2.787404 1.350834 8 N 7.094507 4.644042 5.845407 4.734584 2.188148 9 N 9.345259 12.817125 15.677162 9.421775 11.092047 10 C 3.815795 2.888051 5.669543 1.409145 2.451669 11 C 2.840294 3.105566 6.373358 2.395710 3.814238 12 C 3.593720 2.916353 6.358587 2.409017 1.444781 13 C 4.998334 2.372122 4.137907 2.423556 2.826783 14 C 3.952754 4.110514 6.391133 2.829556 4.997040 15 C 1.749198 4.155676 7.834750 2.983071 4.293734 16 C 5.234938 1.353564 3.594928 3.737805 3.330627 17 C 6.233190 3.618400 3.615847 2.751124 3.589412 18 C 2.536748 6.255123 9.944525 4.298697 5.638474 19 C 6.554628 2.338549 2.347870 4.869163 4.354362 20 C 7.394285 4.115346 2.358422 4.140084 4.557792 21 C 5.883909 3.515744 5.730059 4.167402 1.340777 22 C 1.712540 6.013674 10.143845 5.040250 5.810301 23 C 7.505854 3.595327 1.342716 4.996778 4.854567 24 C 3.975754 7.623710 11.078775 5.079779 6.603616 25 C 7.016577 5.125279 6.190734 3.986487 2.087546 26 C 4.702805 8.726259 12.394238 6.453815 7.752884 27 C 4.966831 8.027406 10.984632 4.782724 6.664520 28 C 6.077178 9.994734 13.481690 7.369959 8.774042 29 C 6.285544 9.388322 12.191879 5.954017 7.825064 30 C 6.759535 10.294794 13.392335 7.157894 8.808550 31 C 8.184090 11.681150 14.638915 8.382111 10.048595 32 H 2.797455 2.361091 6.092772 3.311147 4.052528 33 H 3.241688 3.883386 7.410435 2.565846 2.075255 34 H 3.293149 2.292698 6.379935 3.357239 2.058589 35 H 4.400700 4.958833 6.931857 2.533336 5.181087 36 H 4.822430 3.918300 5.456489 3.125525 5.120328 37 H 3.893482 4.632049 7.088355 3.854931 5.911120 38 H 5.145194 4.566423 6.340698 0.976644 2.465661 39 H 6.426902 4.495215 4.501534 2.331755 3.833083 40 H 6.972809 2.577338 2.611559 5.841825 5.044197 41 H 8.346992 5.199733 2.600997 4.762142 5.369346 42 H 5.780626 3.092698 5.749111 4.832907 2.128637 43 H 2.449415 6.824778 11.106482 6.073555 6.613234 44 H 7.958296 6.125993 6.627447 4.578675 3.128730 45 H 4.435367 8.713600 12.651218 6.959330 8.008997 46 H 4.893294 7.393103 10.047444 3.846471 5.986425 47 H 6.780830 10.862130 14.484281 8.413326 9.692294 48 H 7.109441 9.856253 12.292660 6.110839 8.123165 6 7 8 9 10 6 N 0.000000 7 N 5.117013 0.000000 8 N 6.985084 2.255331 0.000000 9 N 7.602955 10.708720 12.824725 0.000000 10 C 3.191140 2.945123 4.383053 10.307908 0.000000 11 C 2.483664 4.439021 5.825751 10.025286 1.556554 12 C 3.571708 2.419600 3.596769 10.384825 1.549791 13 C 4.631387 3.311417 4.125749 11.733321 1.531779 14 C 3.005293 5.365018 6.865185 10.069437 2.546771 15 C 1.297556 4.891399 6.464125 8.861605 2.529175 16 C 5.501071 4.152138 4.297569 12.858788 2.570170 17 C 5.440751 3.592335 4.418331 12.084943 2.544919 18 C 1.375820 5.982499 7.793524 6.859211 4.382325 19 C 6.832186 5.042023 4.744540 14.146525 3.860737 20 C 6.783098 4.579557 4.853593 13.434255 3.840022 21 C 6.065288 2.199278 1.324105 12.360454 3.507241 22 C 2.314947 6.420885 7.942948 7.768048 4.753031 23 C 7.360783 5.196081 4.986752 14.384186 4.326845 24 C 2.448969 6.709176 8.678131 5.391747 5.484680 25 C 6.430873 1.323535 1.353612 11.832689 4.039354 26 C 3.734752 7.909713 9.799030 4.832230 6.781628 27 C 2.827968 6.495500 8.631633 4.832500 5.530277 28 C 4.870165 8.771637 10.742795 3.509812 7.876588 29 C 4.212078 7.515572 9.685415 3.509887 6.823843 30 C 5.063463 8.597982 10.693404 2.592094 7.897555 31 C 6.457866 9.732599 11.845394 1.163531 9.213782 32 H 3.327936 4.925423 5.933461 10.929979 2.141522 33 H 2.999087 2.717499 4.209078 9.418010 2.165548 34 H 4.022478 3.298834 3.917537 11.047929 2.202773 35 H 2.764317 5.292283 7.051354 9.268649 2.819043 36 H 4.039488 5.460170 6.747484 11.021480 2.763137 37 H 3.252170 6.374547 7.830108 10.137821 3.497059 38 H 3.752285 1.945370 4.033800 9.614967 1.929741 39 H 5.198973 3.496366 4.751999 11.357763 2.709140 40 H 7.576618 5.867039 5.273878 15.005198 4.724268 41 H 7.518781 5.168988 5.457110 13.820698 4.711579 42 H 6.402860 3.227061 2.154166 12.972797 3.908176 43 H 3.358825 7.255755 8.682406 7.738208 5.766132 44 H 7.142368 2.102566 2.149661 12.019850 4.873393 45 H 4.093852 8.330714 10.071628 5.636195 7.082018 46 H 2.452229 5.727802 7.916990 5.653467 4.738273 47 H 5.836955 9.732972 11.645776 3.491017 8.861993 48 H 4.845877 7.644202 9.863361 3.491094 7.148497 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520733 2.520339 0.000000 14 C 1.529711 3.905643 3.060934 0.000000 15 C 1.502804 2.891956 3.854835 2.489371 0.000000 16 C 3.163052 3.070240 1.395389 3.827957 4.486774 17 C 3.560774 3.635427 1.395886 3.611156 4.890495 18 C 3.665165 4.403806 5.861129 4.277682 2.217223 19 C 4.445705 4.370804 2.449855 4.851769 5.829128 20 C 4.740599 4.792195 2.440261 4.674847 6.151832 21 C 4.803700 2.523870 3.401981 5.991519 5.400935 22 C 3.912917 4.503586 6.154378 4.781124 2.437235 23 C 5.074264 5.062726 2.795203 5.183439 6.522002 24 C 4.924504 5.527368 6.982502 5.318009 3.578016 25 C 5.570218 3.465676 4.006411 6.469708 6.135867 26 C 6.153949 6.679959 8.288190 6.583051 4.722117 27 C 5.200564 5.762711 6.971139 5.365704 4.115714 28 C 7.344186 7.806707 9.382514 7.655687 5.970256 29 C 6.562171 7.034840 8.236562 6.632397 5.501234 30 C 7.522261 7.964125 9.362709 7.679806 6.298477 31 C 8.895427 9.286836 10.656477 8.982885 7.708679 32 H 1.094787 2.806601 2.638574 2.154788 2.114119 33 H 2.845101 1.092474 3.455582 4.187915 2.617955 34 H 2.745381 1.088794 2.861097 4.219336 3.076723 35 H 2.163940 4.187563 3.522341 1.090994 2.739773 36 H 2.169375 4.235451 2.686792 1.093194 3.442191 37 H 2.165098 4.704680 4.007948 1.093088 2.733411 38 H 3.225320 2.418201 2.703142 3.785988 3.728866 39 H 3.745767 3.881455 2.131144 3.614356 4.907266 40 H 5.161826 5.049957 3.426965 5.636651 6.479474 41 H 5.623755 5.704728 3.426532 5.379595 7.006915 42 H 4.969309 2.862405 3.711403 6.238313 5.568118 43 H 4.949667 5.363941 7.153189 5.830707 3.498211 44 H 6.419488 4.448423 4.798475 7.183206 6.978388 45 H 6.339656 6.866887 8.569950 6.883373 4.849170 46 H 4.546809 5.147920 6.111204 4.615852 3.708893 47 H 8.285542 8.718645 10.374658 8.627674 6.868266 48 H 7.027448 7.462439 8.476214 6.967795 6.135331 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620378 6.751624 0.000000 19 C 1.385823 2.786130 7.983478 0.000000 20 C 2.762011 1.392004 8.096619 2.428506 0.000000 21 C 3.439558 4.090562 6.840138 4.147066 4.710061 22 C 6.648425 7.243102 1.373371 8.011253 8.523764 23 C 2.370385 2.387640 8.613778 1.388701 1.387840 24 C 7.880797 7.709654 1.467740 9.232274 9.085482 25 C 4.602646 4.080842 7.279457 5.197954 4.728841 26 C 9.106540 9.076485 2.508205 10.473311 10.449343 27 C 8.053301 7.460682 2.478544 9.350398 8.835408 28 C 10.292865 10.057029 3.777479 11.649396 11.439935 29 C 9.369579 8.619368 3.758526 10.646414 9.979763 30 C 10.414012 9.856071 4.267158 11.731404 11.230695 31 C 11.753596 11.064915 5.695694 13.054056 12.426612 32 H 2.755109 3.856817 4.315360 3.989109 4.830086 33 H 4.123331 4.468715 3.612540 5.446813 5.718650 34 H 2.909216 4.161341 4.713308 4.189213 5.156164 35 H 4.551073 3.809500 4.075130 5.572768 4.968507 36 H 3.362474 2.986331 5.339816 4.149252 3.837058 37 H 4.552994 4.616681 4.323581 5.522045 5.572659 38 H 3.982395 2.866323 4.858345 5.029648 4.178774 39 H 3.355127 1.084346 6.524269 3.870423 2.149202 40 H 2.154292 3.869938 8.651472 1.083857 3.414789 41 H 3.846525 2.167050 8.857323 3.404479 1.084606 42 H 3.347682 4.591158 7.109648 3.980391 5.090071 43 H 7.567217 8.278953 2.219678 8.921802 9.548354 44 H 5.483417 4.605816 7.994895 5.958145 5.140170 45 H 9.245732 9.484170 2.740930 10.617964 10.833665 46 H 7.274430 6.487885 2.665987 8.525331 7.850756 47 H 11.234244 11.094212 4.655315 12.600602 12.476492 48 H 9.696859 8.688779 4.628169 10.915122 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853826 0.000000 23 C 4.711858 8.834998 0.000000 24 C 7.859972 2.536361 9.745300 0.000000 25 C 2.089801 7.649690 5.229678 8.000138 0.000000 26 C 8.956185 3.029969 11.059050 1.403609 9.169474 27 C 7.982853 3.768184 9.669803 1.403615 7.768318 28 C 10.003171 4.411597 12.148171 2.425138 10.004624 29 C 9.138679 4.951276 10.892325 2.425993 8.732746 30 C 10.088284 5.212574 12.075774 2.799654 9.808664 31 C 11.323608 6.617435 13.335120 4.228216 10.894496 32 H 4.797775 4.233794 4.856997 5.688928 5.924562 33 H 3.247343 3.775196 6.101398 4.630942 3.889927 34 H 2.645800 4.497224 5.139900 5.981339 4.132591 35 H 6.304730 4.871484 5.719465 4.864039 6.452086 36 H 5.961814 5.803196 4.323013 6.375236 6.415436 37 H 6.876141 4.697804 5.948917 5.370433 7.496857 38 H 3.671171 5.579666 5.076070 5.536384 3.129328 39 H 4.554621 7.206469 3.375042 7.309904 4.103647 40 H 4.637348 8.530638 2.164082 9.965354 5.932456 41 H 5.520171 9.390002 2.146713 9.746072 5.204352 42 H 1.080769 6.922297 4.803331 8.247495 3.149699 43 H 7.584223 1.081200 9.807878 2.945862 8.443350 44 H 3.135141 8.478630 5.778244 8.578789 1.081214 45 H 9.135237 2.738684 11.322551 2.164548 9.573016 46 H 7.324773 4.028955 8.748538 2.148133 7.001027 47 H 10.886069 5.076698 13.148448 3.409854 10.946980 48 H 9.440959 5.892835 11.027268 3.411062 8.806168 26 27 28 29 30 26 C 0.000000 27 C 2.417978 0.000000 28 C 1.385729 2.792194 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411176 1.403364 1.402425 0.000000 31 C 3.717256 3.717249 2.451729 2.451564 1.428562 32 H 6.810353 6.134344 8.076462 7.512706 8.386272 33 H 5.731552 4.910648 6.825398 6.149872 7.007813 34 H 7.024404 6.427655 8.244191 7.740505 8.562712 35 H 6.187689 4.660698 7.125543 5.841326 6.979648 36 H 7.661101 6.340248 8.715450 7.574268 8.680269 37 H 6.510422 5.573800 7.606941 6.818064 7.743802 38 H 6.874735 5.163587 7.721820 6.239565 7.448220 39 H 8.703995 6.881466 9.575341 7.946207 9.241386 40 H 11.149895 10.190512 12.375379 11.514572 12.545526 41 H 11.133025 9.363873 12.047845 10.426324 11.729265 42 H 9.279054 8.530771 10.407979 9.744551 10.622171 43 H 2.927624 4.311136 4.259506 5.312239 5.292665 44 H 9.750796 8.196615 10.477659 9.042548 10.155732 45 H 1.085285 3.406914 2.133561 3.878242 3.390369 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159931 48 H 3.878405 2.150587 3.413127 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322667 3.301121 0.000000 34 H 9.925652 2.578084 1.778482 0.000000 35 H 8.218910 3.061667 4.289312 4.727591 0.000000 36 H 9.955176 2.501236 4.743049 4.520130 1.775669 37 H 9.049672 2.483915 4.905951 4.855763 1.774302 38 H 8.613388 4.033232 2.566549 3.473930 3.486813 39 H 10.381135 4.310115 4.507683 4.621383 3.490795 40 H 13.895170 4.521080 6.126002 4.662606 6.452882 41 H 12.859383 5.808314 6.569997 6.159631 5.525904 42 H 11.905322 4.726780 3.641136 2.544268 6.711825 43 H 6.626699 5.172365 4.590691 5.262714 5.934202 44 H 11.147235 6.857667 4.779877 5.184206 7.047439 45 H 4.583094 6.842706 5.943329 7.047370 6.647531 46 H 4.597681 5.562921 4.412399 5.915377 3.817356 47 H 2.673675 8.957278 7.720360 9.090159 8.141665 48 H 2.673387 8.041516 6.636485 8.266653 6.066278 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983308 4.821821 0.000000 39 H 3.133489 4.671955 2.394814 0.000000 40 H 4.961491 6.180995 6.006833 4.954202 0.000000 41 H 4.504952 6.274160 4.731747 2.501127 4.303173 42 H 6.195758 7.016010 4.496743 5.224987 4.233923 43 H 6.849217 5.674957 6.556641 8.261176 9.375917 44 H 7.091612 8.242635 3.648085 4.460345 6.723907 45 H 7.970129 6.712382 7.409502 9.223177 11.207077 46 H 5.513541 4.974386 4.242591 5.853907 9.416121 47 H 9.700373 8.515578 8.757377 10.637745 13.290282 48 H 7.821749 7.237632 6.324437 7.910295 11.839812 41 42 43 44 45 41 H 0.000000 42 H 5.989895 0.000000 43 H 10.432894 7.586907 0.000000 44 H 5.409524 4.166842 9.274812 0.000000 45 H 11.589661 9.337606 2.281323 10.236699 0.000000 46 H 8.334572 7.935319 4.777536 7.400812 4.298856 47 H 13.105010 11.246291 4.716263 11.429171 2.459479 48 H 10.351808 10.135925 6.332077 8.995643 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865716 0.0628059 0.0601893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1929219354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1386621852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001029 -0.000001723 -0.000001726 2 9 0.000000640 -0.000001221 0.000000978 3 9 -0.000000646 0.000000854 0.000002720 4 8 -0.000000482 0.000000538 0.000000246 5 7 0.000000491 -0.000000979 0.000002669 6 7 0.000000442 0.000000149 -0.000001479 7 7 -0.000000073 0.000000166 0.000002643 8 7 0.000000685 -0.000000223 0.000004091 9 7 -0.000000775 0.000001320 -0.000003456 10 6 0.000000196 -0.000000260 0.000000856 11 6 -0.000000002 0.000000127 -0.000000686 12 6 0.000000729 -0.000000476 0.000001298 13 6 -0.000000243 0.000000331 0.000000641 14 6 -0.000000361 0.000000241 -0.000001412 15 6 0.000000409 -0.000000853 -0.000000420 16 6 -0.000000132 -0.000000518 0.000001673 17 6 -0.000000836 0.000001085 0.000001476 18 6 0.000000010 -0.000000975 -0.000002069 19 6 0.000000431 -0.000000161 0.000002103 20 6 -0.000001125 0.000001296 0.000002102 21 6 0.000000692 -0.000001054 0.000002828 22 6 0.000001283 -0.000001578 -0.000001643 23 6 -0.000000461 0.000000842 0.000001866 24 6 0.000000605 -0.000000218 -0.000002061 25 6 -0.000001100 0.000000472 0.000003842 26 6 0.000000909 -0.000000766 -0.000002778 27 6 -0.000000368 0.000000810 -0.000002452 28 6 0.000000130 -0.000000517 -0.000002874 29 6 -0.000000531 0.000000910 -0.000001971 30 6 -0.000000142 0.000000720 -0.000003224 31 6 -0.000001138 0.000000590 -0.000002751 32 1 0.000000647 -0.000000699 -0.000000597 33 1 0.000000517 -0.000000752 0.000000968 34 1 0.000000858 -0.000001441 0.000000986 35 1 -0.000000696 0.000001124 -0.000001319 36 1 -0.000000520 0.000000864 -0.000000825 37 1 -0.000000257 0.000000448 -0.000002045 38 1 -0.000000632 0.000000901 0.000001359 39 1 -0.000001077 0.000001581 0.000001415 40 1 0.000000414 -0.000000685 0.000002000 41 1 -0.000001505 0.000002002 0.000002186 42 1 0.000001032 -0.000001320 0.000002959 43 1 0.000001620 -0.000002057 -0.000002252 44 1 -0.000000502 0.000000720 0.000004151 45 1 0.000001031 -0.000001475 -0.000003031 46 1 -0.000000580 0.000000949 -0.000001409 47 1 0.000000596 -0.000000770 -0.000003526 48 1 -0.000001210 0.000001682 -0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004151 RMS 0.000001471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000133 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -4.09D-12 DEPred=-2.28D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.12975700D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24886 0.75114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30551 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 0.00000 -0.00000 2.69959 A1 1.56205 -0.00000 0.00000 -0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 -0.00000 0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93596 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 -0.00000 -0.00000 0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 0.00000 2.14232 A28 2.10620 -0.00000 -0.00000 0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 -0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 -0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 -0.00000 0.00000 2.07477 A47 2.20620 -0.00000 -0.00000 0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 -0.00000 0.00000 1.92666 A55 2.14138 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-9.092739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633113 2.627138 2 9 0 -3.562617 -1.017894 1.751498 3 9 0 -6.953652 -0.906181 -1.480711 4 8 0 -0.769903 0.275564 -1.203623 5 7 0 -2.138751 1.986178 0.764002 6 7 0 1.556316 -1.068444 0.257635 7 7 0 -1.855260 2.696688 -0.349353 8 7 0 -3.726393 3.486125 0.631546 9 7 0 8.613574 0.928082 -1.745840 10 6 0 -1.497814 -0.216161 -0.101787 11 6 0 -0.873092 -1.582560 0.305070 12 6 0 -1.381779 0.793727 1.068048 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802276 -2.536240 -0.888872 15 6 0 0.489299 -1.406000 0.914281 16 6 0 -3.934333 -0.803310 0.467786 17 6 0 -3.417788 -0.208291 -1.772192 18 6 0 2.655891 -0.964233 1.077972 19 6 0 -5.274495 -0.973800 0.158909 20 6 0 -4.752354 -0.368203 -2.134182 21 6 0 -3.260882 2.458872 1.325308 22 6 0 2.411825 -1.233722 2.402342 23 6 0 -5.660370 -0.748565 -1.155953 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836151 3.584629 -0.383359 26 6 0 5.139553 -0.645112 1.221766 27 6 0 3.982851 -0.109171 -0.832846 28 6 0 6.342448 -0.258814 0.652503 29 6 0 5.180367 0.278286 -1.413952 30 6 0 6.367815 0.206427 -0.671256 31 6 0 7.605537 0.603990 -1.263521 32 1 0 -1.531102 -2.008902 1.069147 33 1 0 -0.331259 1.063731 1.198455 34 1 0 -1.765299 0.383508 2.000842 35 1 0 -0.133750 -2.135233 -1.652112 36 1 0 -1.794005 -2.674810 -1.327442 37 1 0 -0.424508 -3.511283 -0.570402 38 1 0 -0.985364 1.225230 -1.278089 39 1 0 -2.686362 0.082972 -2.517838 40 1 0 -5.988726 -1.269235 0.918736 41 1 0 -5.088816 -0.202962 -3.151954 42 1 0 -3.686962 2.035991 2.224023 43 1 0 3.095116 -1.209370 3.239906 44 1 0 -2.900659 4.328063 -1.165771 45 1 0 5.137209 -1.017634 2.241112 46 1 0 3.057379 -0.055819 -1.396110 47 1 0 7.264101 -0.319604 1.222225 48 1 0 5.204007 0.638191 -2.437607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545739 4.266735 6.301749 0.000000 5 N 4.998345 3.467995 6.048781 2.944740 0.000000 6 N 2.562173 5.332697 8.687216 3.058256 4.820855 7 N 5.869874 4.596386 6.344623 2.787403 1.350834 8 N 7.094534 4.644061 5.845441 4.734594 2.188148 9 N 9.345255 12.817091 15.677159 9.421753 11.091950 10 C 3.815812 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105567 6.373360 2.395711 3.814237 12 C 3.593749 2.916356 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423557 2.826787 14 C 3.952739 4.110525 6.391149 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983080 4.293728 16 C 5.234938 1.353564 3.594928 3.737806 3.330631 17 C 6.233199 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255107 9.944523 4.298702 5.638448 19 C 6.554625 2.338549 2.347869 4.869163 4.354366 20 C 7.394289 4.115347 2.358422 4.140083 4.557796 21 C 5.883934 3.515763 5.730084 4.167409 1.340777 22 C 1.712540 6.013663 10.143843 5.040271 5.810306 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623689 11.078773 5.079776 6.603567 25 C 7.016611 5.125289 6.190748 3.986493 2.087547 26 C 4.702805 8.726245 12.394238 6.453823 7.752867 27 C 4.966829 8.027373 10.984628 4.782695 6.664415 28 C 6.077177 9.994715 13.481690 7.369960 8.774005 29 C 6.285542 9.388287 12.191875 5.953987 7.824952 30 C 6.759533 10.294765 13.392334 7.157879 8.808470 31 C 8.184087 11.681118 14.638913 8.382092 10.048505 32 H 2.797450 2.361091 6.092767 3.311147 4.052532 33 H 3.241724 3.883387 7.410436 2.565852 2.075255 34 H 3.293173 2.292695 6.379930 3.357240 2.058589 35 H 4.400685 4.958844 6.931883 2.533333 5.181087 36 H 4.822419 3.918320 5.456509 3.125512 5.120332 37 H 3.893455 4.632056 7.088367 3.854929 5.911120 38 H 5.145225 4.566425 6.340696 0.976644 2.465660 39 H 6.426913 4.495215 4.501535 2.331752 3.833086 40 H 6.972802 2.577337 2.611558 5.841825 5.044201 41 H 8.346997 5.199734 2.600997 4.762141 5.369351 42 H 5.780646 3.092726 5.749146 4.832917 2.128638 43 H 2.449417 6.824767 11.106479 6.073579 6.613244 44 H 7.958331 6.126002 6.627461 4.578679 3.128731 45 H 4.435366 8.713593 12.651218 6.959349 8.009016 46 H 4.893292 7.393063 10.047438 3.846422 5.986285 47 H 6.780830 10.862116 14.484282 8.413334 9.692276 48 H 7.109438 9.856212 12.292656 6.110795 8.123020 6 7 8 9 10 6 N 0.000000 7 N 5.116982 0.000000 8 N 6.985050 2.255330 0.000000 9 N 7.602955 10.708623 12.824598 0.000000 10 C 3.191125 2.945122 4.383066 10.307879 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571673 2.419601 3.596771 10.384753 1.549791 13 C 4.631380 3.311417 4.125773 11.733302 1.531780 14 C 3.005305 5.365015 6.865203 10.069466 2.546771 15 C 1.297557 4.891397 6.464122 8.861604 2.529175 16 C 5.501062 4.152138 4.297594 12.858765 2.570172 17 C 5.440751 3.592334 4.418360 12.084937 2.544919 18 C 1.375819 5.982481 7.793493 6.859210 4.382318 19 C 6.832180 5.042022 4.744570 14.146508 3.860738 20 C 6.783100 4.579555 4.853627 13.434255 3.840023 21 C 6.065252 2.199277 1.324105 12.360339 3.507251 22 C 2.314948 6.420900 7.942946 7.768043 4.753039 23 C 7.360782 5.196079 4.986785 14.384178 4.326846 24 C 2.448970 6.709134 8.678073 5.391745 5.484666 25 C 6.430842 1.323535 1.353612 11.832574 4.039361 26 C 3.734748 7.909705 9.799004 4.832230 6.781625 27 C 2.827973 6.495394 8.631514 4.832498 5.530243 28 C 4.870163 8.771609 10.742745 3.509812 7.876579 29 C 4.212082 7.515456 9.685281 3.509885 6.823808 30 C 5.063464 8.597906 10.693304 2.592093 7.897532 31 C 6.457866 9.732511 11.845278 1.163531 9.213755 32 H 3.327937 4.925423 5.933475 10.929981 2.141522 33 H 2.999042 2.717505 4.209075 9.417925 2.165549 34 H 4.022445 3.298834 3.917536 11.047859 2.202771 35 H 2.764325 5.292281 7.051372 9.268676 2.819045 36 H 4.039497 5.460165 6.747509 11.021506 2.763135 37 H 3.252194 6.374544 7.830124 10.137876 3.497058 38 H 3.752270 1.945368 4.033806 9.614920 1.929741 39 H 5.198974 3.496365 4.752025 11.357762 2.709138 40 H 7.576611 5.867038 5.273906 15.005177 4.724270 41 H 7.518785 5.168987 5.457145 13.820705 4.711580 42 H 6.402825 3.227060 2.154165 12.972681 3.908190 43 H 3.358825 7.255776 8.682408 7.738200 5.766142 44 H 7.142339 2.102566 2.149661 12.019730 4.873398 45 H 4.093844 8.330745 10.071643 5.636196 7.082024 46 H 2.452239 5.727653 7.916838 5.653465 4.738225 47 H 5.836952 9.732965 11.645747 3.491018 8.861990 48 H 4.845883 7.644047 9.863187 3.491092 7.148453 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827969 4.486771 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403782 5.861125 4.277686 2.217222 19 C 4.445706 4.370804 2.449854 4.851784 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803708 2.523871 3.402002 5.991535 5.400929 22 C 3.912917 4.503590 6.154381 4.781119 2.437235 23 C 5.074266 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527327 6.982493 5.318023 3.578016 25 C 5.570223 3.465677 4.006424 6.469717 6.135867 26 C 6.153945 6.679944 8.288188 6.583046 4.722114 27 C 5.200569 5.762628 6.971118 5.365748 4.115718 28 C 7.344184 7.806677 9.382509 7.655690 5.970253 29 C 6.562176 7.034753 8.236540 6.632442 5.501237 30 C 7.522262 7.964063 9.362695 7.679830 6.298477 31 C 8.895427 9.286768 10.656460 8.982913 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088794 2.861093 4.219336 3.076713 35 H 2.163940 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093194 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745766 3.881455 2.131143 3.614358 4.907270 40 H 5.161829 5.049957 3.426965 5.636667 6.479470 41 H 5.623757 5.704729 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711430 6.238335 5.568112 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448424 4.798486 7.183213 6.978388 45 H 6.339647 6.866899 8.569954 6.883346 4.849163 46 H 4.546819 5.147808 6.111175 4.615921 3.708900 47 H 8.285538 8.718630 10.374656 8.627667 6.868263 48 H 7.027456 7.462330 8.476186 6.967857 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090585 6.840105 4.147091 4.710086 22 C 6.648420 7.243110 1.373371 8.011247 8.523769 23 C 2.370386 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709655 1.467740 9.232263 9.085484 25 C 4.602658 4.080858 7.279435 5.197966 4.728858 26 C 9.106532 9.076490 2.508205 10.473304 10.449349 27 C 8.053278 7.460674 2.478545 9.350381 8.835405 28 C 10.292854 10.057033 3.777479 11.649387 11.439940 29 C 9.369554 8.619360 3.758526 10.646396 9.979761 30 C 10.413993 9.856068 4.267157 11.731390 11.230696 31 C 11.753575 11.064910 5.695692 13.054040 12.426612 32 H 2.755105 3.856811 4.315359 3.989105 4.830080 33 H 4.123331 4.468718 3.612509 5.446813 5.718652 34 H 2.909211 4.161337 4.713281 4.189207 5.156160 35 H 4.551090 3.809518 4.075131 5.572789 4.968530 36 H 3.362493 2.986334 5.339819 4.149275 3.837068 37 H 4.553002 4.616685 4.323592 5.522055 5.572667 38 H 3.982395 2.866323 4.858345 5.029647 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347714 4.591186 7.109611 3.980427 5.090104 43 H 7.567212 8.278962 2.219678 8.921796 9.548360 44 H 5.483428 4.605830 7.994876 5.958156 5.140186 45 H 9.245729 9.484177 2.740928 10.617960 10.833671 46 H 7.274400 6.487872 2.665988 8.525310 7.850750 47 H 11.234237 11.094218 4.655315 12.600595 12.476499 48 H 9.696829 8.688766 4.628169 10.915100 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711884 8.834998 0.000000 24 C 7.859914 2.536360 9.745296 0.000000 25 C 2.089800 7.649699 5.229693 8.000090 0.000000 26 C 8.956157 3.029970 11.059050 1.403609 9.169460 27 C 7.982741 3.768181 9.669795 1.403615 7.768204 28 C 10.003122 4.411596 12.148169 2.425137 10.004587 29 C 9.138555 4.951272 10.892317 2.425992 8.732617 30 C 10.088191 5.212571 12.075769 2.799652 9.808575 31 C 11.323502 6.617430 13.335114 4.228214 10.894391 32 H 4.797788 4.233792 4.856992 5.688928 5.924569 33 H 3.247338 3.775202 6.101399 4.630890 3.889929 34 H 2.645799 4.497222 5.139895 5.981299 4.132591 35 H 6.304743 4.871476 5.719489 4.864049 6.452095 36 H 5.961837 5.803192 4.323032 6.375246 6.415446 37 H 6.876154 4.697795 5.948927 5.370461 7.496865 38 H 3.671176 5.579688 5.076068 5.536369 3.129332 39 H 4.554640 7.206482 3.375042 7.309909 4.103662 40 H 4.637372 8.530628 2.164082 9.965341 5.932468 41 H 5.520197 9.390010 2.146713 9.746079 5.204369 42 H 1.080769 6.922285 4.803366 8.247435 3.149698 43 H 7.584221 1.081200 9.807878 2.945859 8.443365 44 H 3.135141 8.478642 5.778257 8.578742 1.081214 45 H 9.135247 2.738687 11.322551 2.164548 9.573043 46 H 7.324631 4.028950 8.748527 2.148133 7.000874 47 H 10.886038 5.076698 13.148448 3.409854 10.946964 48 H 9.440803 5.892830 11.027258 3.411061 8.805997 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512711 8.386274 33 H 5.731533 4.910543 6.825362 6.149766 7.007738 34 H 7.024386 6.427578 8.244160 7.740424 8.562653 35 H 6.187678 4.660744 7.125542 5.841373 6.979671 36 H 7.661094 6.340284 8.715451 7.574307 8.680289 37 H 6.510420 5.573873 7.606953 6.818140 7.743849 38 H 6.874741 5.163529 7.721814 6.239503 7.448185 39 H 8.704004 6.881463 9.575349 7.946203 9.241387 40 H 11.149886 10.190493 12.375366 11.514551 12.545508 41 H 11.133034 9.363878 12.047855 10.426330 11.729274 42 H 9.279019 8.530663 10.407924 9.744430 10.622076 43 H 2.927627 4.311128 4.259504 5.312230 5.292658 44 H 9.750785 8.196499 10.477624 9.042415 10.155641 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322586 3.301124 0.000000 34 H 9.925586 2.578087 1.778482 0.000000 35 H 8.218936 3.061666 4.289302 4.727587 0.000000 36 H 9.955200 2.501237 4.743044 4.520134 1.775669 37 H 9.049724 2.483912 4.905945 4.855761 1.774302 38 H 8.613346 4.033232 2.566555 3.473929 3.486812 39 H 10.381135 4.310107 4.507686 4.621380 3.490809 40 H 13.895151 4.521077 6.126002 4.662601 6.452903 41 H 12.859392 5.808308 6.570001 6.159628 5.525928 42 H 11.905215 4.726799 3.641129 2.544267 6.711844 43 H 6.626690 5.172364 4.590704 5.262716 5.934193 44 H 11.147127 6.857672 4.779879 5.184206 7.047447 45 H 4.583095 6.842697 5.943346 7.047379 6.647498 46 H 4.597680 5.562930 4.412260 5.915279 3.817435 47 H 2.673675 8.957274 7.720342 9.090142 8.141653 48 H 2.673386 8.041525 6.636355 8.266554 6.066344 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821819 0.000000 39 H 3.133481 4.671955 2.394813 0.000000 40 H 4.961516 6.181006 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195791 7.016029 4.496749 5.225010 4.233959 43 H 6.849211 5.674945 6.556667 8.261190 9.375906 44 H 7.091618 8.242641 3.648087 4.460360 6.723918 45 H 7.970103 6.712346 7.409529 9.223189 11.207070 46 H 5.513598 4.974492 4.242498 5.853897 9.416099 47 H 9.700365 8.515575 8.757383 10.637756 13.290272 48 H 7.821804 7.237732 6.324350 7.910286 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989927 0.000000 43 H 10.432904 7.586895 0.000000 44 H 5.409541 4.166842 9.274830 0.000000 45 H 11.589670 9.337608 2.281337 10.236731 0.000000 46 H 8.334575 7.935186 4.777526 7.400655 4.298856 47 H 13.105022 11.246253 4.716265 11.429159 2.459480 48 H 10.351813 10.135777 6.332065 8.995462 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932494880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389898265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001294 -0.000001719 -0.000001343 2 9 0.000000824 -0.000001212 0.000001088 3 9 -0.000000716 0.000000876 0.000002654 4 8 -0.000000554 0.000000726 0.000000552 5 7 0.000000035 -0.000000417 0.000002491 6 7 0.000000123 -0.000000166 -0.000001518 7 7 -0.000000075 0.000000214 0.000002652 8 7 0.000000149 -0.000000617 0.000004320 9 7 -0.000000825 0.000001192 -0.000003380 10 6 -0.000000138 -0.000000017 0.000000624 11 6 0.000000042 -0.000000218 -0.000000723 12 6 0.000000546 -0.000000734 0.000001231 13 6 -0.000000328 0.000000237 0.000001083 14 6 -0.000000374 0.000000562 -0.000001294 15 6 0.000000557 -0.000000589 -0.000001076 16 6 0.000000255 -0.000000292 0.000001028 17 6 -0.000000653 0.000001097 0.000001725 18 6 0.000000353 -0.000000730 -0.000001918 19 6 0.000000184 -0.000000180 0.000001911 20 6 -0.000000953 0.000001353 0.000001953 21 6 0.000000732 -0.000001060 0.000003165 22 6 0.000001079 -0.000001601 -0.000001687 23 6 -0.000000550 0.000000657 0.000002294 24 6 0.000000337 -0.000000271 -0.000002173 25 6 -0.000000068 0.000000250 0.000003474 26 6 0.000000708 -0.000000745 -0.000002722 27 6 -0.000000356 0.000000615 -0.000002063 28 6 0.000000350 -0.000000275 -0.000003316 29 6 -0.000000371 0.000000943 -0.000002092 30 6 -0.000000236 0.000000535 -0.000002899 31 6 -0.000000884 0.000000802 -0.000002962 32 1 0.000000568 -0.000000734 -0.000000562 33 1 0.000000553 -0.000000792 0.000000892 34 1 0.000000961 -0.000001320 0.000001042 35 1 -0.000000757 0.000001053 -0.000001277 36 1 -0.000000539 0.000000843 -0.000000863 37 1 -0.000000221 0.000000361 -0.000002070 38 1 -0.000000579 0.000000845 0.000001279 39 1 -0.000001185 0.000001608 0.000001330 40 1 0.000000447 -0.000000682 0.000001970 41 1 -0.000001487 0.000002009 0.000002209 42 1 0.000001070 -0.000001423 0.000002933 43 1 0.000001543 -0.000002100 -0.000002214 44 1 -0.000000592 0.000000771 0.000004173 45 1 0.000001041 -0.000001428 -0.000002996 46 1 -0.000000682 0.000000909 -0.000001434 47 1 0.000000542 -0.000000738 -0.000003543 48 1 -0.000001170 0.000001598 -0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004320 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000061 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -3.32D-11 DEPred=-9.09D-11 R= 3.65D-01 Trust test= 3.65D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.27580439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69947 0.30053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 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-0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 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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 0.000017 0.000004 NO Predicted change in Energy=-1.277395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633099 2.627139 2 9 0 -3.562619 -1.017903 1.751493 3 9 0 -6.953648 -0.906185 -1.480722 4 8 0 -0.769903 0.275576 -1.203616 5 7 0 -2.138761 1.986177 0.764014 6 7 0 1.556319 -1.068441 0.257634 7 7 0 -1.855270 2.696694 -0.349337 8 7 0 -3.726411 3.486116 0.631559 9 7 0 8.613583 0.928052 -1.745850 10 6 0 -1.497815 -0.216155 -0.101784 11 6 0 -0.873089 -1.582555 0.305069 12 6 0 -1.381785 0.793728 1.068056 13 6 0 -2.971742 -0.418637 -0.466324 14 6 0 -0.802271 -2.536230 -0.888877 15 6 0 0.489301 -1.405993 0.914280 16 6 0 -3.934333 -0.803314 0.467781 17 6 0 -3.417785 -0.208283 -1.772193 18 6 0 2.655893 -0.964227 1.077972 19 6 0 -5.274494 -0.973807 0.158901 20 6 0 -4.752350 -0.368198 -2.134186 21 6 0 -3.260897 2.458863 1.325318 22 6 0 2.411826 -1.233710 2.402343 23 6 0 -5.660367 -0.748567 -1.155961 24 6 0 3.943027 -0.572128 0.491621 25 6 0 -2.836166 3.584630 -0.383342 26 6 0 5.139553 -0.645090 1.221772 27 6 0 3.982860 -0.109198 -0.832858 28 6 0 6.342450 -0.258800 0.652506 29 6 0 5.180377 0.278252 -1.413965 30 6 0 6.367822 0.206413 -0.671262 31 6 0 7.605545 0.603967 -1.263529 32 1 0 -1.531099 -2.008901 1.069144 33 1 0 -0.331267 1.063735 1.198465 34 1 0 -1.765305 0.383504 2.000847 35 1 0 -0.133747 -2.135219 -1.652116 36 1 0 -1.794000 -2.674802 -1.327447 37 1 0 -0.424500 -3.511273 -0.570410 38 1 0 -0.985366 1.225242 -1.278078 39 1 0 -2.686359 0.082985 -2.517836 40 1 0 -5.988726 -1.269248 0.918725 41 1 0 -5.088810 -0.202952 -3.151958 42 1 0 -3.686978 2.035975 2.224029 43 1 0 3.095116 -1.209356 3.239907 44 1 0 -2.900676 4.328067 -1.165751 45 1 0 5.137206 -1.017589 2.241126 46 1 0 3.057391 -0.055861 -1.396127 47 1 0 7.264099 -0.319573 1.222235 48 1 0 5.204020 0.638135 -2.437628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545733 4.266734 6.301749 0.000000 5 N 4.998336 3.467994 6.048779 2.944740 0.000000 6 N 2.562173 5.332701 8.687217 3.058258 4.820864 7 N 5.869865 4.596385 6.344622 2.787404 1.350834 8 N 7.094526 4.644057 5.845434 4.734593 2.188148 9 N 9.345256 12.817100 15.677161 9.421759 11.091977 10 C 3.815807 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105567 6.373360 2.395710 3.814237 12 C 3.593741 2.916356 6.358587 2.409019 1.444781 13 C 4.998340 2.372123 4.137907 2.423556 2.826786 14 C 3.952743 4.110522 6.391147 2.829552 4.997042 15 C 1.749197 4.155670 7.834751 2.983078 4.293729 16 C 5.234938 1.353564 3.594927 3.737805 3.330630 17 C 6.233196 3.618400 3.615847 2.751123 3.589416 18 C 2.536747 6.255111 9.944524 4.298702 5.638455 19 C 6.554625 2.338549 2.347869 4.869163 4.354365 20 C 7.394288 4.115346 2.358422 4.140084 4.557795 21 C 5.883926 3.515759 5.730080 4.167409 1.340777 22 C 1.712540 6.013666 10.143843 5.040266 5.810304 23 C 7.505853 3.595327 1.342716 4.996777 4.854569 24 C 3.975754 7.623695 11.078775 5.079778 6.603580 25 C 7.016602 5.125286 6.190744 3.986493 2.087547 26 C 4.702805 8.726248 12.394238 6.453821 7.752869 27 C 4.966830 8.027383 10.984631 4.782705 6.664446 28 C 6.077177 9.994719 13.481690 7.369960 8.774013 29 C 6.285543 9.388297 12.191878 5.953997 7.824985 30 C 6.759533 10.294773 13.392335 7.157884 8.808492 31 C 8.184088 11.681126 14.638914 8.382097 10.048529 32 H 2.797451 2.361092 6.092769 3.311147 4.052531 33 H 3.241714 3.883387 7.410436 2.565851 2.075255 34 H 3.293166 2.292696 6.379931 3.357240 2.058589 35 H 4.400688 4.958842 6.931879 2.533334 5.181088 36 H 4.822422 3.918315 5.456506 3.125515 5.120332 37 H 3.893462 4.632054 7.088365 3.854929 5.911120 38 H 5.145217 4.566425 6.340696 0.976644 2.465661 39 H 6.426910 4.495215 4.501535 2.331753 3.833086 40 H 6.972804 2.577337 2.611558 5.841825 5.044200 41 H 8.346996 5.199734 2.600997 4.762141 5.369350 42 H 5.780639 3.092721 5.749140 4.832916 2.128638 43 H 2.449416 6.824769 11.106480 6.073574 6.613241 44 H 7.958322 6.126000 6.627457 4.578679 3.128731 45 H 4.435366 8.713593 12.651218 6.959344 8.009006 46 H 4.893293 7.393076 10.047442 3.846438 5.986328 47 H 6.780830 10.862119 14.484282 8.413332 9.692277 48 H 7.109439 9.856225 12.292660 6.110810 8.123064 6 7 8 9 10 6 N 0.000000 7 N 5.116990 0.000000 8 N 6.985059 2.255330 0.000000 9 N 7.602954 10.708651 12.824633 0.000000 10 C 3.191129 2.945122 4.383064 10.307887 0.000000 11 C 2.483664 4.439019 5.825759 10.025286 1.556553 12 C 3.571682 2.419601 3.596770 10.384772 1.549791 13 C 4.631382 3.311417 4.125769 11.733308 1.531780 14 C 3.005302 5.365016 6.865200 10.069457 2.546771 15 C 1.297557 4.891398 6.464123 8.861604 2.529175 16 C 5.501065 4.152137 4.297589 12.858771 2.570171 17 C 5.440752 3.592334 4.418355 12.084939 2.544919 18 C 1.375819 5.982486 7.793500 6.859210 4.382320 19 C 6.832182 5.042021 4.744564 14.146513 3.860738 20 C 6.783100 4.579555 4.853621 13.434256 3.840023 21 C 6.065261 2.199277 1.324105 12.360369 3.507250 22 C 2.314948 6.420897 7.942945 7.768044 4.753037 23 C 7.360783 5.196078 4.986779 14.384181 4.326845 24 C 2.448970 6.709147 8.678087 5.391745 5.484670 25 C 6.430851 1.323535 1.353612 11.832607 4.039360 26 C 3.734750 7.909706 9.799007 4.832229 6.781625 27 C 2.827971 6.495427 8.631550 4.832498 5.530254 28 C 4.870164 8.771616 10.742755 3.509812 7.876581 29 C 4.212081 7.515492 9.685320 3.509885 6.823819 30 C 5.063463 8.597928 10.693331 2.592093 7.897538 31 C 6.457865 9.732536 11.845310 1.163531 9.213762 32 H 3.327936 4.925423 5.933472 10.929980 2.141522 33 H 2.999053 2.717504 4.209075 9.417948 2.165549 34 H 4.022453 3.298834 3.917536 11.047877 2.202771 35 H 2.764323 5.292282 7.051369 9.268667 2.819045 36 H 4.039494 5.460166 6.747505 11.021497 2.763135 37 H 3.252188 6.374545 7.830121 10.137860 3.497058 38 H 3.752274 1.945369 4.033806 9.614934 1.929741 39 H 5.198974 3.496365 4.752021 11.357763 2.709139 40 H 7.576613 5.867038 5.273900 15.005182 4.724269 41 H 7.518785 5.168986 5.457138 13.820705 4.711580 42 H 6.402833 3.227060 2.154165 12.972711 3.908187 43 H 3.358825 7.255771 8.682406 7.738202 5.766139 44 H 7.142347 2.102566 2.149662 12.019765 4.873397 45 H 4.093847 8.330733 10.071632 5.636195 7.082022 46 H 2.452236 5.727701 7.916886 5.653465 4.738240 47 H 5.836953 9.732964 11.645750 3.491018 8.861990 48 H 4.845881 7.644096 9.863240 3.491092 7.148467 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891950 3.854836 2.489372 0.000000 16 C 3.163053 3.070241 1.395389 3.827967 4.486772 17 C 3.560774 3.635428 1.395885 3.611163 4.890497 18 C 3.665164 4.403788 5.861126 4.277685 2.217222 19 C 4.445706 4.370804 2.449854 4.851781 5.829126 20 C 4.740600 4.792195 2.440261 4.674857 6.151835 21 C 4.803706 2.523870 3.401999 5.991532 5.400930 22 C 3.912917 4.503588 6.154381 4.781120 2.437235 23 C 5.074266 5.062726 2.795202 5.183451 6.522003 24 C 4.924504 5.527337 6.982496 5.318019 3.578016 25 C 5.570222 3.465677 4.006421 6.469716 6.135867 26 C 6.153946 6.679946 8.288188 6.583048 4.722115 27 C 5.200567 5.762652 6.971125 5.365735 4.115717 28 C 7.344185 7.806683 9.382511 7.655690 5.970254 29 C 6.562174 7.034779 8.236548 6.632428 5.501237 30 C 7.522262 7.964080 9.362700 7.679823 6.298477 31 C 8.895427 9.286786 10.656465 8.982905 7.708679 32 H 1.094787 2.806603 2.638571 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187911 2.617947 34 H 2.745379 1.088793 2.861094 4.219335 3.076715 35 H 2.163940 4.187560 3.522353 1.090994 2.739771 36 H 2.169375 4.235452 2.686799 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728871 39 H 3.745766 3.881455 2.131143 3.614358 4.907269 40 H 5.161828 5.049958 3.426965 5.636664 6.479471 41 H 5.623757 5.704728 3.426533 5.379604 7.006920 42 H 4.969319 2.862406 3.711426 6.238331 5.568113 43 H 4.949668 5.363947 7.153192 5.830702 3.498211 44 H 6.419491 4.448424 4.798484 7.183212 6.978389 45 H 6.339650 6.866892 8.569952 6.883356 4.849165 46 H 4.546816 5.147842 6.111185 4.615899 3.708898 47 H 8.285539 8.718631 10.374657 8.627670 6.868264 48 H 7.027454 7.462363 8.476196 6.967837 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620371 6.751626 0.000000 19 C 1.385823 2.786129 7.983472 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439576 4.090581 6.840112 4.147086 4.710082 22 C 6.648421 7.243108 1.373371 8.011248 8.523768 23 C 2.370385 2.387640 8.613777 1.388702 1.387840 24 C 7.880788 7.709656 1.467740 9.232266 9.085485 25 C 4.602655 4.080855 7.279441 5.197963 4.728854 26 C 9.106534 9.076490 2.508205 10.473306 10.449348 27 C 8.053286 7.460678 2.478545 9.350387 8.835408 28 C 10.292856 10.057033 3.777479 11.649389 11.439939 29 C 9.369562 8.619364 3.758526 10.646402 9.979764 30 C 10.413999 9.856070 4.267157 11.731394 11.230697 31 C 11.753581 11.064913 5.695692 13.054045 12.426613 32 H 2.755106 3.856813 4.315359 3.989106 4.830082 33 H 4.123331 4.468717 3.612517 5.446813 5.718652 34 H 2.909212 4.161338 4.713287 4.189209 5.156161 35 H 4.551086 3.809515 4.075131 5.572785 4.968526 36 H 3.362489 2.986334 5.339818 4.149271 3.837067 37 H 4.553000 4.616685 4.323589 5.522053 5.572666 38 H 3.982396 2.866323 4.858345 5.029647 4.178773 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651464 1.083857 3.414789 41 H 3.846526 2.167050 8.857329 3.404479 1.084606 42 H 3.347709 4.591181 7.109619 3.980421 5.090098 43 H 7.567213 8.278960 2.219678 8.921797 9.548359 44 H 5.483425 4.605827 7.994882 5.958153 5.140182 45 H 9.245729 9.484175 2.740929 10.617961 10.833670 46 H 7.274410 6.487878 2.665988 8.525317 7.850754 47 H 11.234238 11.094216 4.655315 12.600596 12.476497 48 H 9.696839 8.688772 4.628170 10.915108 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711879 8.834998 0.000000 24 C 7.859929 2.536361 9.745298 0.000000 25 C 2.089800 7.649697 5.229689 8.000103 0.000000 26 C 8.956161 3.029970 11.059050 1.403609 9.169461 27 C 7.982773 3.768183 9.669799 1.403615 7.768239 28 C 10.003132 4.411596 12.148170 2.425137 10.004596 29 C 9.138591 4.951274 10.892321 2.425993 8.732656 30 C 10.088215 5.212572 12.075771 2.799652 9.808600 31 C 11.323530 6.617431 13.335117 4.228214 10.894421 32 H 4.797785 4.233792 4.856994 5.688928 5.924568 33 H 3.247338 3.775200 6.101399 4.630903 3.889929 34 H 2.645798 4.497222 5.139896 5.981309 4.132591 35 H 6.304741 4.871478 5.719484 4.864046 6.452095 36 H 5.961833 5.803193 4.323029 6.375243 6.415444 37 H 6.876151 4.697797 5.948926 5.370453 7.496864 38 H 3.671176 5.579683 5.076069 5.536374 3.129333 39 H 4.554637 7.206479 3.375042 7.309909 4.103659 40 H 4.637367 8.530630 2.164082 9.965345 5.932465 41 H 5.520192 9.390009 2.146713 9.746078 5.204365 42 H 1.080769 6.922286 4.803360 8.247449 3.149698 43 H 7.584220 1.081200 9.807878 2.945860 8.443361 44 H 3.135141 8.478640 5.778253 8.578756 1.081214 45 H 9.135238 2.738686 11.322551 2.164548 9.573031 46 H 7.324675 4.028952 8.748532 2.148133 7.000923 47 H 10.886041 5.076698 13.148448 3.409854 10.946965 48 H 9.440849 5.892832 11.027263 3.411061 8.806050 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810351 6.134348 8.076460 7.512710 8.386273 33 H 5.731536 4.910574 6.825369 6.149796 7.007758 34 H 7.024389 6.427600 8.244166 7.740447 8.562668 35 H 6.187682 4.660729 7.125543 5.841358 6.979664 36 H 7.661097 6.340273 8.715452 7.574295 8.680283 37 H 6.510423 5.573851 7.606951 6.818117 7.743836 38 H 6.874739 5.163547 7.721815 6.239523 7.448195 39 H 8.704003 6.881466 9.575348 7.946206 9.241388 40 H 11.149888 10.190499 12.375369 11.514558 12.545513 41 H 11.133033 9.363878 12.047854 10.426331 11.729273 42 H 9.279024 8.530694 10.407934 9.744464 10.622100 43 H 2.927625 4.311131 4.259504 5.312233 5.292660 44 H 9.750787 8.196536 10.477632 9.042457 10.155668 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322607 3.301123 0.000000 34 H 9.925603 2.578086 1.778482 0.000000 35 H 8.218928 3.061666 4.289305 4.727588 0.000000 36 H 9.955193 2.501237 4.743045 4.520133 1.775669 37 H 9.049709 2.483912 4.905947 4.855761 1.774302 38 H 8.613358 4.033232 2.566554 3.473929 3.486812 39 H 10.381136 4.310109 4.507685 4.621380 3.490806 40 H 13.895156 4.521078 6.126002 4.662602 6.452899 41 H 12.859391 5.808310 6.570000 6.159628 5.525924 42 H 11.905242 4.726795 3.641130 2.544267 6.711840 43 H 6.626692 5.172364 4.590700 5.262715 5.934195 44 H 11.147159 6.857672 4.779879 5.184206 7.047447 45 H 4.583094 6.842700 5.943337 7.047373 6.647509 46 H 4.597680 5.562927 4.412302 5.915308 3.817410 47 H 2.673674 8.957275 7.720343 9.090143 8.141658 48 H 2.673386 8.041522 6.636393 8.266583 6.066323 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983299 4.821819 0.000000 39 H 3.133484 4.671956 2.394813 0.000000 40 H 4.961511 6.181004 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501128 4.303173 42 H 6.195786 7.016025 4.496749 5.225006 4.233953 43 H 6.849212 5.674948 6.556661 8.261187 9.375908 44 H 7.091618 8.242641 3.648088 4.460357 6.723915 45 H 7.970112 6.712359 7.409520 9.223186 11.207071 46 H 5.513580 4.974458 4.242528 5.853902 9.416107 47 H 9.700368 8.515578 8.757380 10.637754 13.290274 48 H 7.821786 7.237701 6.324378 7.910291 11.839796 41 42 43 44 45 41 H 0.000000 42 H 5.989922 0.000000 43 H 10.432902 7.586895 0.000000 44 H 5.409536 4.166842 9.274826 0.000000 45 H 11.589668 9.337600 2.281331 10.236718 0.000000 46 H 8.334577 7.935226 4.777530 7.400706 4.298856 47 H 13.105020 11.246257 4.716263 11.429160 2.459480 48 H 10.351814 10.135820 6.332069 8.995519 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1930652984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388056262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3251 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001179 -0.000001725 -0.000001530 2 9 0.000000808 -0.000001200 0.000001004 3 9 -0.000000640 0.000000886 0.000002690 4 8 -0.000000552 0.000000742 0.000000487 5 7 0.000000495 -0.000000716 0.000002342 6 7 0.000000187 -0.000000134 -0.000001342 7 7 -0.000000194 0.000000184 0.000002665 8 7 0.000000369 -0.000000353 0.000003925 9 7 -0.000000752 0.000001254 -0.000003412 10 6 0.000000083 0.000000004 0.000000645 11 6 0.000000212 -0.000000153 -0.000000555 12 6 0.000000525 -0.000000674 0.000001192 13 6 -0.000000142 0.000000288 0.000001074 14 6 -0.000000369 0.000000510 -0.000001271 15 6 0.000000356 -0.000000665 -0.000001004 16 6 0.000000164 -0.000000412 0.000001540 17 6 -0.000000906 0.000001120 0.000001355 18 6 0.000000553 -0.000000708 -0.000001843 19 6 0.000000107 -0.000000171 0.000001882 20 6 -0.000001009 0.000001321 0.000002024 21 6 0.000000603 -0.000000844 0.000003040 22 6 0.000001197 -0.000001547 -0.000001950 23 6 -0.000000515 0.000000722 0.000002045 24 6 0.000000281 -0.000000296 -0.000002166 25 6 -0.000000441 0.000000259 0.000003829 26 6 0.000000579 -0.000000775 -0.000002800 27 6 -0.000000408 0.000000590 -0.000001924 28 6 0.000000258 -0.000000443 -0.000002970 29 6 -0.000000742 0.000000958 -0.000002195 30 6 -0.000000231 0.000000536 -0.000002871 31 6 -0.000000646 0.000000853 -0.000003078 32 1 0.000000532 -0.000000725 -0.000000583 33 1 0.000000545 -0.000000804 0.000000887 34 1 0.000000914 -0.000001371 0.000001098 35 1 -0.000000726 0.000001080 -0.000001321 36 1 -0.000000596 0.000000836 -0.000000893 37 1 -0.000000227 0.000000365 -0.000002071 38 1 -0.000000607 0.000000806 0.000001317 39 1 -0.000001137 0.000001603 0.000001347 40 1 0.000000445 -0.000000678 0.000001998 41 1 -0.000001450 0.000001992 0.000002284 42 1 0.000000991 -0.000001521 0.000003136 43 1 0.000001555 -0.000002095 -0.000002215 44 1 -0.000000558 0.000000689 0.000004228 45 1 0.000001062 -0.000001439 -0.000003056 46 1 -0.000000611 0.000000944 -0.000001421 47 1 0.000000600 -0.000000750 -0.000003559 48 1 -0.000001142 0.000001661 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001456 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 0.000000039 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= 2.32D-11 DEPred=-1.28D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.35717245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54359 0.45641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 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-0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 -0.00000 0.00000 -3.13172 D102 0.02246 0.00000 0.00000 -0.00000 0.00000 0.02246 D103 0.00784 -0.00000 0.00000 -0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D106 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 -0.00000 0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 -0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 -0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 -0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13429 D120 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 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 0.000008 0.000004 NO Predicted change in Energy=-4.906386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633105 2.627139 2 9 0 -3.562619 -1.017899 1.751495 3 9 0 -6.953649 -0.906183 -1.480717 4 8 0 -0.769903 0.275571 -1.203619 5 7 0 -2.138757 1.986178 0.764009 6 7 0 1.556317 -1.068442 0.257635 7 7 0 -1.855265 2.696691 -0.349344 8 7 0 -3.726403 3.486120 0.631554 9 7 0 8.613579 0.928065 -1.745846 10 6 0 -1.497815 -0.216158 -0.101785 11 6 0 -0.873090 -1.582557 0.305069 12 6 0 -1.381782 0.793727 1.068052 13 6 0 -2.971743 -0.418638 -0.466324 14 6 0 -0.802273 -2.536235 -0.888875 15 6 0 0.489300 -1.405996 0.914281 16 6 0 -3.934333 -0.803313 0.467783 17 6 0 -3.417786 -0.208287 -1.772193 18 6 0 2.655892 -0.964230 1.077972 19 6 0 -5.274495 -0.973804 0.158904 20 6 0 -4.752352 -0.368200 -2.134184 21 6 0 -3.260891 2.458867 1.325313 22 6 0 2.411826 -1.233715 2.402343 23 6 0 -5.660368 -0.748567 -1.155958 24 6 0 3.943025 -0.572128 0.491622 25 6 0 -2.836160 3.584630 -0.383349 26 6 0 5.139553 -0.645100 1.221769 27 6 0 3.982856 -0.109185 -0.832853 28 6 0 6.342449 -0.258807 0.652505 29 6 0 5.180373 0.278267 -1.413959 30 6 0 6.367819 0.206419 -0.671259 31 6 0 7.605541 0.603976 -1.263526 32 1 0 -1.531100 -2.008901 1.069145 33 1 0 -0.331264 1.063733 1.198461 34 1 0 -1.765303 0.383506 2.000845 35 1 0 -0.133748 -2.135225 -1.652114 36 1 0 -1.794002 -2.674806 -1.327444 37 1 0 -0.424503 -3.511277 -0.570406 38 1 0 -0.985365 1.225237 -1.278083 39 1 0 -2.686360 0.082979 -2.517837 40 1 0 -5.988726 -1.269242 0.918730 41 1 0 -5.088813 -0.202956 -3.151956 42 1 0 -3.686972 2.035982 2.224026 43 1 0 3.095116 -1.209362 3.239907 44 1 0 -2.900669 4.328066 -1.165760 45 1 0 5.137208 -1.017609 2.241120 46 1 0 3.057386 -0.055842 -1.396120 47 1 0 7.264100 -0.319588 1.222230 48 1 0 5.204014 0.638160 -2.437618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454818 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545736 4.266734 6.301749 0.000000 5 N 4.998340 3.467995 6.048780 2.944740 0.000000 6 N 2.562173 5.332699 8.687217 3.058257 4.820860 7 N 5.869869 4.596386 6.344622 2.787404 1.350834 8 N 7.094530 4.644059 5.845438 4.734594 2.188148 9 N 9.345255 12.817096 15.677160 9.421757 11.091966 10 C 3.815809 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395710 3.814237 12 C 3.593744 2.916356 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952741 4.110524 6.391148 2.829552 4.997042 15 C 1.749197 4.155670 7.834751 2.983079 4.293728 16 C 5.234938 1.353564 3.594927 3.737806 3.330631 17 C 6.233198 3.618401 3.615846 2.751123 3.589416 18 C 2.536747 6.255110 9.944524 4.298702 5.638452 19 C 6.554625 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557795 21 C 5.883930 3.515761 5.730082 4.167409 1.340777 22 C 1.712540 6.013665 10.143843 5.040268 5.810305 23 C 7.505854 3.595327 1.342716 4.996777 4.854570 24 C 3.975754 7.623693 11.078774 5.079777 6.603575 25 C 7.016606 5.125288 6.190746 3.986493 2.087547 26 C 4.702805 8.726247 12.394238 6.453822 7.752868 27 C 4.966830 8.027379 10.984630 4.782701 6.664433 28 C 6.077177 9.994718 13.481690 7.369960 8.774010 29 C 6.285542 9.388293 12.191877 5.953993 7.824971 30 C 6.759533 10.294770 13.392335 7.157882 8.808483 31 C 8.184087 11.681123 14.638914 8.382095 10.048519 32 H 2.797451 2.361092 6.092768 3.311147 4.052531 33 H 3.241719 3.883387 7.410436 2.565851 2.075255 34 H 3.293169 2.292696 6.379930 3.357240 2.058589 35 H 4.400687 4.958843 6.931881 2.533334 5.181088 36 H 4.822420 3.918318 5.456508 3.125513 5.120332 37 H 3.893458 4.632055 7.088366 3.854929 5.911120 38 H 5.145220 4.566425 6.340696 0.976644 2.465661 39 H 6.426911 4.495215 4.501535 2.331752 3.833086 40 H 6.972803 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369350 42 H 5.780642 3.092723 5.749143 4.832917 2.128638 43 H 2.449416 6.824769 11.106480 6.073576 6.613242 44 H 7.958326 6.126001 6.627459 4.578680 3.128731 45 H 4.435366 8.713594 12.651218 6.959346 8.009011 46 H 4.893292 7.393071 10.047441 3.846431 5.986309 47 H 6.780830 10.862118 14.484282 8.413333 9.692278 48 H 7.109439 9.856219 12.292658 6.110803 8.123045 6 7 8 9 10 6 N 0.000000 7 N 5.116986 0.000000 8 N 6.985055 2.255330 0.000000 9 N 7.602954 10.708639 12.824618 0.000000 10 C 3.191128 2.945123 4.383065 10.307883 0.000000 11 C 2.483664 4.439019 5.825760 10.025286 1.556553 12 C 3.571678 2.419601 3.596771 10.384764 1.549791 13 C 4.631381 3.311417 4.125771 11.733305 1.531780 14 C 3.005303 5.365016 6.865202 10.069461 2.546771 15 C 1.297557 4.891398 6.464123 8.861604 2.529175 16 C 5.501064 4.152138 4.297591 12.858768 2.570171 17 C 5.440751 3.592334 4.418358 12.084938 2.544919 18 C 1.375819 5.982484 7.793497 6.859209 4.382319 19 C 6.832181 5.042022 4.744567 14.146511 3.860738 20 C 6.783100 4.579555 4.853624 13.434255 3.840023 21 C 6.065257 2.199277 1.324105 12.360356 3.507250 22 C 2.314948 6.420899 7.942946 7.768044 4.753038 23 C 7.360783 5.196079 4.986782 14.384180 4.326845 24 C 2.448970 6.709141 8.678081 5.391745 5.484668 25 C 6.430847 1.323535 1.353612 11.832593 4.039361 26 C 3.734749 7.909706 9.799006 4.832229 6.781625 27 C 2.827972 6.495413 8.631534 4.832498 5.530249 28 C 4.870163 8.771613 10.742751 3.509812 7.876580 29 C 4.212081 7.515476 9.685303 3.509885 6.823814 30 C 5.063464 8.597919 10.693320 2.592093 7.897536 31 C 6.457865 9.732525 11.845296 1.163531 9.213759 32 H 3.327937 4.925423 5.933473 10.929980 2.141522 33 H 2.999048 2.717505 4.209075 9.417938 2.165549 34 H 4.022449 3.298834 3.917536 11.047870 2.202771 35 H 2.764324 5.292282 7.051371 9.268671 2.819045 36 H 4.039495 5.460166 6.747507 11.021501 2.763135 37 H 3.252190 6.374545 7.830123 10.137866 3.497058 38 H 3.752272 1.945369 4.033807 9.614928 1.929741 39 H 5.198974 3.496366 4.752023 11.357762 2.709138 40 H 7.576612 5.867038 5.273903 15.005180 4.724269 41 H 7.518785 5.168986 5.457142 13.820705 4.711580 42 H 6.402829 3.227060 2.154165 12.972698 3.908189 43 H 3.358825 7.255774 8.682407 7.738201 5.766141 44 H 7.142344 2.102566 2.149661 12.019750 4.873398 45 H 4.093846 8.330739 10.071637 5.636195 7.082023 46 H 2.452238 5.727680 7.916864 5.653465 4.738233 47 H 5.836952 9.732965 11.645749 3.491018 8.861990 48 H 4.845882 7.644074 9.863217 3.491092 7.148461 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891950 3.854836 2.489372 0.000000 16 C 3.163053 3.070241 1.395389 3.827968 4.486771 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403786 5.861126 4.277685 2.217222 19 C 4.445706 4.370804 2.449854 4.851783 5.829126 20 C 4.740601 4.792195 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402000 5.991533 5.400930 22 C 3.912917 4.503589 6.154381 4.781119 2.437235 23 C 5.074266 5.062726 2.795202 5.183453 6.522003 24 C 4.924504 5.527333 6.982495 5.318021 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153946 6.679945 8.288188 6.583047 4.722115 27 C 5.200568 5.762642 6.971123 5.365740 4.115717 28 C 7.344184 7.806681 9.382510 7.655690 5.970254 29 C 6.562175 7.034768 8.236545 6.632434 5.501237 30 C 7.522262 7.964073 9.362698 7.679826 6.298477 31 C 8.895427 9.286778 10.656463 8.982908 7.708679 32 H 1.094787 2.806604 2.638570 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187910 2.617947 34 H 2.745378 1.088793 2.861093 4.219335 3.076714 35 H 2.163940 4.187560 3.522354 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225319 2.418202 2.703141 3.785984 3.728871 39 H 3.745766 3.881455 2.131143 3.614358 4.907270 40 H 5.161829 5.049958 3.426965 5.636666 6.479471 41 H 5.623757 5.704729 3.426533 5.379605 7.006920 42 H 4.969320 2.862406 3.711428 6.238333 5.568113 43 H 4.949668 5.363948 7.153193 5.830701 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978389 45 H 6.339648 6.866896 8.569953 6.883351 4.849164 46 H 4.546817 5.147827 6.111181 4.615909 3.708899 47 H 8.285538 8.718631 10.374657 8.627669 6.868263 48 H 7.027455 7.462349 8.476192 6.967846 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620370 6.751626 0.000000 19 C 1.385823 2.786129 7.983471 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090583 6.840109 4.147088 4.710084 22 C 6.648421 7.243109 1.373371 8.011248 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880787 7.709655 1.467740 9.232265 9.085485 25 C 4.602657 4.080857 7.279438 5.197965 4.728856 26 C 9.106533 9.076490 2.508205 10.473305 10.449349 27 C 8.053282 7.460676 2.478545 9.350385 8.835407 28 C 10.292856 10.057033 3.777479 11.649388 11.439940 29 C 9.369559 8.619362 3.758526 10.646400 9.979763 30 C 10.413996 9.856070 4.267157 11.731392 11.230696 31 C 11.753578 11.064912 5.695692 13.054043 12.426613 32 H 2.755106 3.856812 4.315359 3.989106 4.830081 33 H 4.123331 4.468718 3.612514 5.446813 5.718652 34 H 2.909211 4.161338 4.713285 4.189208 5.156160 35 H 4.551088 3.809517 4.075131 5.572787 4.968528 36 H 3.362491 2.986334 5.339818 4.149273 3.837068 37 H 4.553001 4.616685 4.323590 5.522054 5.572667 38 H 3.982396 2.866323 4.858345 5.029647 4.178773 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651463 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404480 1.084606 42 H 3.347711 4.591183 7.109615 3.980423 5.090101 43 H 7.567213 8.278961 2.219678 8.921797 9.548360 44 H 5.483427 4.605829 7.994879 5.958155 5.140184 45 H 9.245729 9.484176 2.740928 10.617961 10.833670 46 H 7.274406 6.487875 2.665989 8.525314 7.850752 47 H 11.234238 11.094217 4.655315 12.600596 12.476498 48 H 9.696834 8.688769 4.628170 10.915105 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711882 8.834998 0.000000 24 C 7.859923 2.536360 9.745297 0.000000 25 C 2.089800 7.649698 5.229691 8.000098 0.000000 26 C 8.956160 3.029970 11.059050 1.403609 9.169461 27 C 7.982759 3.768182 9.669798 1.403615 7.768224 28 C 10.003128 4.411596 12.148170 2.425137 10.004592 29 C 9.138575 4.951273 10.892319 2.425993 8.732639 30 C 10.088205 5.212571 12.075770 2.799652 9.808590 31 C 11.323518 6.617431 13.335116 4.228213 10.894408 32 H 4.797786 4.233792 4.856993 5.688928 5.924568 33 H 3.247338 3.775201 6.101399 4.630898 3.889929 34 H 2.645798 4.497222 5.139895 5.981305 4.132591 35 H 6.304742 4.871477 5.719487 4.864047 6.452095 36 H 5.961835 5.803192 4.323031 6.375244 6.415446 37 H 6.876152 4.697796 5.948927 5.370457 7.496864 38 H 3.671176 5.579685 5.076068 5.536372 3.129333 39 H 4.554639 7.206480 3.375042 7.309909 4.103661 40 H 4.637369 8.530629 2.164082 9.965344 5.932466 41 H 5.520194 9.390010 2.146713 9.746079 5.204367 42 H 1.080769 6.922286 4.803363 8.247443 3.149698 43 H 7.584221 1.081200 9.807878 2.945859 8.443363 44 H 3.135141 8.478641 5.778255 8.578750 1.081214 45 H 9.135242 2.738686 11.322551 2.164548 9.573037 46 H 7.324655 4.028952 8.748530 2.148133 7.000901 47 H 10.886040 5.076698 13.148448 3.409854 10.946966 48 H 9.440829 5.892831 11.027261 3.411061 8.806027 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512710 8.386273 33 H 5.731535 4.910561 6.825367 6.149783 7.007750 34 H 7.024388 6.427591 8.244164 7.740438 8.562662 35 H 6.187680 4.660736 7.125542 5.841365 6.979667 36 H 7.661096 6.340278 8.715451 7.574300 8.680286 37 H 6.510421 5.573861 7.606952 6.818127 7.743841 38 H 6.874740 5.163539 7.721815 6.239514 7.448191 39 H 8.704004 6.881464 9.575348 7.946205 9.241388 40 H 11.149887 10.190497 12.375368 11.514556 12.545511 41 H 11.133034 9.363878 12.047855 10.426331 11.729274 42 H 9.279022 8.530680 10.407931 9.744449 10.622090 43 H 2.927626 4.311130 4.259504 5.312231 5.292659 44 H 9.750786 8.196520 10.477629 9.042439 10.155657 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322598 3.301123 0.000000 34 H 9.925596 2.578086 1.778482 0.000000 35 H 8.218931 3.061666 4.289304 4.727588 0.000000 36 H 9.955196 2.501237 4.743045 4.520133 1.775669 37 H 9.049715 2.483912 4.905946 4.855761 1.774302 38 H 8.613353 4.033232 2.566555 3.473929 3.486812 39 H 10.381136 4.310108 4.507686 4.621380 3.490808 40 H 13.895154 4.521078 6.126002 4.662601 6.452901 41 H 12.859391 5.808309 6.570000 6.159628 5.525926 42 H 11.905230 4.726797 3.641129 2.544267 6.711842 43 H 6.626691 5.172364 4.590702 5.262716 5.934194 44 H 11.147145 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842698 5.943341 7.047376 6.647504 46 H 4.597680 5.562929 4.412283 5.915295 3.817421 47 H 2.673675 8.957275 7.720343 9.090143 8.141655 48 H 2.673386 8.041523 6.636376 8.266571 6.066333 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983298 4.821819 0.000000 39 H 3.133483 4.671955 2.394813 0.000000 40 H 4.961513 6.181005 6.006832 4.954202 0.000000 41 H 4.504960 6.274168 4.731746 2.501129 4.303173 42 H 6.195788 7.016027 4.496749 5.225008 4.233955 43 H 6.849212 5.674946 6.556663 8.261188 9.375907 44 H 7.091619 8.242642 3.648089 4.460359 6.723916 45 H 7.970108 6.712353 7.409524 9.223187 11.207071 46 H 5.513588 4.974473 4.242515 5.853900 9.416104 47 H 9.700367 8.515576 8.757381 10.637755 13.290273 48 H 7.821794 7.237715 6.324366 7.910289 11.839793 41 42 43 44 45 41 H 0.000000 42 H 5.989924 0.000000 43 H 10.432903 7.586896 0.000000 44 H 5.409539 4.166842 9.274828 0.000000 45 H 11.589669 9.337604 2.281333 10.236724 0.000000 46 H 8.334576 7.935209 4.777528 7.400684 4.298856 47 H 13.105021 11.246256 4.716264 11.429160 2.459480 48 H 10.351814 10.135801 6.332067 8.995494 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931024989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388428343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3129 593. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001196 -0.000001717 -0.000001531 2 9 0.000000831 -0.000001195 0.000000987 3 9 -0.000000608 0.000000886 0.000002699 4 8 -0.000000579 0.000000768 0.000000539 5 7 0.000000572 -0.000000652 0.000002216 6 7 0.000000123 -0.000000170 -0.000001367 7 7 -0.000000206 0.000000176 0.000002715 8 7 0.000000338 -0.000000343 0.000003865 9 7 -0.000000656 0.000001271 -0.000003452 10 6 0.000000104 0.000000036 0.000000605 11 6 0.000000272 -0.000000189 -0.000000506 12 6 0.000000480 -0.000000682 0.000001182 13 6 -0.000000106 0.000000293 0.000001111 14 6 -0.000000369 0.000000530 -0.000001257 15 6 0.000000305 -0.000000653 -0.000001039 16 6 0.000000185 -0.000000426 0.000001577 17 6 -0.000000943 0.000001128 0.000001308 18 6 0.000000674 -0.000000677 -0.000001792 19 6 0.000000052 -0.000000175 0.000001825 20 6 -0.000001001 0.000001320 0.000002053 21 6 0.000000547 -0.000000847 0.000003112 22 6 0.000001173 -0.000001540 -0.000001976 23 6 -0.000000535 0.000000717 0.000002040 24 6 0.000000234 -0.000000300 -0.000002189 25 6 -0.000000376 0.000000198 0.000003858 26 6 0.000000571 -0.000000750 -0.000002824 27 6 -0.000000362 0.000000567 -0.000001876 28 6 0.000000294 -0.000000359 -0.000003150 29 6 -0.000000597 0.000000945 -0.000002149 30 6 -0.000000098 0.000000554 -0.000002899 31 6 -0.000001016 0.000000747 -0.000002913 32 1 0.000000518 -0.000000725 -0.000000595 33 1 0.000000539 -0.000000806 0.000000878 34 1 0.000000917 -0.000001365 0.000001118 35 1 -0.000000730 0.000001074 -0.000001326 36 1 -0.000000604 0.000000833 -0.000000901 37 1 -0.000000225 0.000000362 -0.000002077 38 1 -0.000000600 0.000000802 0.000001302 39 1 -0.000001139 0.000001611 0.000001350 40 1 0.000000451 -0.000000682 0.000001997 41 1 -0.000001440 0.000001994 0.000002299 42 1 0.000000983 -0.000001555 0.000003165 43 1 0.000001545 -0.000002099 -0.000002200 44 1 -0.000000558 0.000000695 0.000004227 45 1 0.000001060 -0.000001418 -0.000003033 46 1 -0.000000627 0.000000926 -0.000001439 47 1 0.000000558 -0.000000734 -0.000003561 48 1 -0.000001146 0.000001621 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000042 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= -1.23D-11 DEPred=-4.91D-12 R= 2.50D+00 Trust test= 2.50D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.22936694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 -0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 -0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 -0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 -0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 -0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07534 0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34133 D8 3.00613 0.00000 0.00000 -0.00000 -0.00000 3.00613 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01168 -0.00000 0.00000 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3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.174498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633084 2.627140 2 9 0 -3.562622 -1.017915 1.751487 3 9 0 -6.953641 -0.906189 -1.480738 4 8 0 -0.769901 0.275591 -1.203604 5 7 0 -2.138773 1.986176 0.764029 6 7 0 1.556322 -1.068439 0.257633 7 7 0 -1.855278 2.696700 -0.349317 8 7 0 -3.726431 3.486106 0.631570 9 7 0 8.613591 0.928022 -1.745864 10 6 0 -1.497816 -0.216149 -0.101778 11 6 0 -0.873087 -1.582549 0.305068 12 6 0 -1.381793 0.793728 1.068067 13 6 0 -2.971741 -0.418633 -0.466324 14 6 0 -0.802267 -2.536219 -0.888882 15 6 0 0.489303 -1.405986 0.914280 16 6 0 -3.934333 -0.803320 0.467775 17 6 0 -3.417781 -0.208272 -1.772193 18 6 0 2.655896 -0.964221 1.077971 19 6 0 -5.274493 -0.973816 0.158890 20 6 0 -4.752344 -0.368189 -2.134191 21 6 0 -3.260916 2.458852 1.325327 22 6 0 2.411827 -1.233697 2.402344 23 6 0 -5.660362 -0.748569 -1.155972 24 6 0 3.943030 -0.572128 0.491619 25 6 0 -2.836179 3.584630 -0.383324 26 6 0 5.139553 -0.645064 1.221778 27 6 0 3.982869 -0.109231 -0.832871 28 6 0 6.342451 -0.258781 0.652510 29 6 0 5.180387 0.278210 -1.413982 30 6 0 6.367828 0.206398 -0.671270 31 6 0 7.605552 0.603944 -1.263541 32 1 0 -1.531096 -2.008900 1.069142 33 1 0 -0.331276 1.063739 1.198481 34 1 0 -1.765315 0.383499 2.000856 35 1 0 -0.133745 -2.135202 -1.652119 36 1 0 -1.793996 -2.674792 -1.327451 37 1 0 -0.424492 -3.511262 -0.570420 38 1 0 -0.985367 1.225257 -1.278063 39 1 0 -2.686354 0.083004 -2.517833 40 1 0 -5.988725 -1.269264 0.918710 41 1 0 -5.088802 -0.202937 -3.151963 42 1 0 -3.687000 2.035955 2.224033 43 1 0 3.095116 -1.209341 3.239909 44 1 0 -2.900688 4.328072 -1.165729 45 1 0 5.137203 -1.017534 2.241143 46 1 0 3.057402 -0.055915 -1.396147 47 1 0 7.264097 -0.319533 1.222245 48 1 0 5.204034 0.638067 -2.437654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454818 0.000000 3 F 8.770993 4.686018 0.000000 4 O 4.545724 4.266734 6.301750 0.000000 5 N 4.998327 3.467995 6.048778 2.944739 0.000000 6 N 2.562173 5.332705 8.687217 3.058259 4.820875 7 N 5.869852 4.596387 6.344623 2.787403 1.350834 8 N 7.094518 4.644055 5.845424 4.734589 2.188148 9 N 9.345256 12.817110 15.677160 9.421764 11.092005 10 C 3.815801 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395710 3.814237 12 C 3.593731 2.916356 6.358586 2.409018 1.444781 13 C 4.998337 2.372123 4.137907 2.423557 2.826785 14 C 3.952748 4.110517 6.391142 2.829554 4.997041 15 C 1.749197 4.155672 7.834751 2.983074 4.293731 16 C 5.234938 1.353564 3.594928 3.737805 3.330630 17 C 6.233194 3.618401 3.615846 2.751124 3.589413 18 C 2.536747 6.255116 9.944525 4.298699 5.638462 19 C 6.554627 2.338549 2.347869 4.869163 4.354364 20 C 7.394287 4.115347 2.358422 4.140084 4.557792 21 C 5.883919 3.515757 5.730071 4.167406 1.340777 22 C 1.712540 6.013669 10.143844 5.040258 5.810302 23 C 7.505854 3.595327 1.342716 4.996777 4.854568 24 C 3.975754 7.623701 11.078774 5.079777 6.603594 25 C 7.016591 5.125287 6.190740 3.986490 2.087546 26 C 4.702805 8.726251 12.394238 6.453816 7.752869 27 C 4.966831 8.027394 10.984631 4.782714 6.664482 28 C 6.077177 9.994724 13.481689 7.369957 8.774020 29 C 6.285543 9.388309 12.191878 5.954006 7.825022 30 C 6.759534 10.294782 13.392334 7.157887 8.808516 31 C 8.184088 11.681136 14.638913 8.382101 10.048555 32 H 2.797453 2.361090 6.092771 3.311147 4.052530 33 H 3.241702 3.883387 7.410435 2.565850 2.075255 34 H 3.293160 2.292697 6.379931 3.357240 2.058589 35 H 4.400693 4.958837 6.931870 2.533335 5.181087 36 H 4.822426 3.918307 5.456500 3.125519 5.120330 37 H 3.893471 4.632050 7.088362 3.854930 5.911120 38 H 5.145206 4.566425 6.340697 0.976644 2.465660 39 H 6.426907 4.495215 4.501535 2.331754 3.833083 40 H 6.972806 2.577338 2.611558 5.841825 5.044200 41 H 8.346995 5.199734 2.600997 4.762141 5.369347 42 H 5.780634 3.092716 5.749129 4.832913 2.128638 43 H 2.449415 6.824773 11.106481 6.073565 6.613237 44 H 7.958310 6.126000 6.627454 4.578677 3.128730 45 H 4.435366 8.713594 12.651218 6.959335 8.008993 46 H 4.893294 7.393089 10.047443 3.846456 5.986379 47 H 6.780830 10.862122 14.484280 8.413326 9.692276 48 H 7.109440 9.856238 12.292659 6.110823 8.123113 6 7 8 9 10 6 N 0.000000 7 N 5.116999 0.000000 8 N 6.985069 2.255330 0.000000 9 N 7.602954 10.708677 12.824669 0.000000 10 C 3.191133 2.945122 4.383060 10.307894 0.000000 11 C 2.483664 4.439019 5.825756 10.025285 1.556554 12 C 3.571693 2.419601 3.596770 10.384794 1.549791 13 C 4.631384 3.311417 4.125762 11.733312 1.531780 14 C 3.005298 5.365017 6.865195 10.069447 2.546771 15 C 1.297557 4.891398 6.464124 8.861604 2.529175 16 C 5.501067 4.152138 4.297584 12.858777 2.570171 17 C 5.440752 3.592333 4.418344 12.084939 2.544919 18 C 1.375819 5.982490 7.793509 6.859210 4.382322 19 C 6.832184 5.042023 4.744557 14.146517 3.860738 20 C 6.783100 4.579554 4.853609 13.434254 3.840023 21 C 6.065273 2.199277 1.324105 12.360403 3.507247 22 C 2.314947 6.420890 7.942945 7.768045 4.753034 23 C 7.360783 5.196079 4.986769 14.384181 4.326845 24 C 2.448970 6.709157 8.678104 5.391745 5.484674 25 C 6.430860 1.323535 1.353612 11.832638 4.039358 26 C 3.734751 7.909702 9.799009 4.832229 6.781625 27 C 2.827969 6.495462 8.631590 4.832498 5.530265 28 C 4.870165 8.771618 10.742765 3.509811 7.876582 29 C 4.212079 7.515529 9.685364 3.509885 6.823830 30 C 5.063463 8.597949 10.693360 2.592093 7.897545 31 C 6.457865 9.732560 11.845342 1.163531 9.213769 32 H 3.327936 4.925423 5.933469 10.929978 2.141522 33 H 2.999068 2.717503 4.209076 9.417974 2.165549 34 H 4.022464 3.298834 3.917536 11.047900 2.202772 35 H 2.764320 5.292282 7.051364 9.268658 2.819044 36 H 4.039492 5.460167 6.747498 11.021488 2.763136 37 H 3.252180 6.374545 7.830117 10.137842 3.497058 38 H 3.752278 1.945369 4.033803 9.614945 1.929741 39 H 5.198974 3.496363 4.752010 11.357761 2.709139 40 H 7.576615 5.867040 5.273895 15.005188 4.724269 41 H 7.518784 5.168985 5.457125 13.820700 4.711580 42 H 6.402845 3.227060 2.154165 12.972746 3.908184 43 H 3.358825 7.255763 8.682405 7.738205 5.766136 44 H 7.142355 2.102566 2.149661 12.019797 4.873396 45 H 4.093850 8.330714 10.071619 5.636194 7.082017 46 H 2.452231 5.727754 7.916940 5.653465 4.738257 47 H 5.836954 9.732958 11.645750 3.491017 8.861989 48 H 4.845878 7.644148 9.863299 3.491093 7.148481 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520339 0.000000 14 C 1.529712 3.905643 3.060938 0.000000 15 C 1.502804 2.891953 3.854836 2.489371 0.000000 16 C 3.163053 3.070240 1.395389 3.827962 4.486773 17 C 3.560775 3.635427 1.395886 3.611162 4.890497 18 C 3.665164 4.403796 5.861127 4.277684 2.217223 19 C 4.445706 4.370804 2.449854 4.851776 5.829127 20 C 4.740601 4.792194 2.440261 4.674854 6.151834 21 C 4.803704 2.523870 3.401993 5.991528 5.400932 22 C 3.912917 4.503587 6.154379 4.781122 2.437235 23 C 5.074265 5.062725 2.795203 5.183447 6.522003 24 C 4.924504 5.527350 6.982498 5.318015 3.578016 25 C 5.570221 3.465677 4.006418 6.469713 6.135867 26 C 6.153948 6.679948 8.288187 6.583052 4.722117 27 C 5.200565 5.762681 6.971132 5.365718 4.115716 28 C 7.344185 7.806690 9.382511 7.655691 5.970255 29 C 6.562172 7.034808 8.236554 6.632412 5.501235 30 C 7.522261 7.964099 9.362703 7.679815 6.298477 31 C 8.895426 9.286807 10.656469 8.982895 7.708678 32 H 1.094787 2.806602 2.638572 2.154788 2.114118 33 H 2.845099 1.092474 3.455583 4.187913 2.617950 34 H 2.745380 1.088794 2.861094 4.219336 3.076720 35 H 2.163940 4.187561 3.522348 1.090994 2.739772 36 H 2.169375 4.235451 2.686796 1.093194 3.442191 37 H 2.165098 4.704679 4.007950 1.093088 2.733412 38 H 3.225320 2.418201 2.703142 3.785986 3.728868 39 H 3.745768 3.881454 2.131143 3.614359 4.907268 40 H 5.161827 5.049957 3.426965 5.636658 6.479472 41 H 5.623757 5.704727 3.426533 5.379602 7.006919 42 H 4.969317 2.862406 3.711418 6.238325 5.568116 43 H 4.949667 5.363944 7.153191 5.830704 3.498211 44 H 6.419490 4.448424 4.798481 7.183210 6.978388 45 H 6.339654 6.866883 8.569949 6.883368 4.849169 46 H 4.546811 5.147883 6.111195 4.615872 3.708895 47 H 8.285541 8.718632 10.374655 8.627675 6.868265 48 H 7.027450 7.462400 8.476204 6.967814 6.135332 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620374 6.751625 0.000000 19 C 1.385823 2.786130 7.983475 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439571 4.090572 6.840123 4.147080 4.710072 22 C 6.648423 7.243105 1.373371 8.011250 8.523767 23 C 2.370385 2.387640 8.613778 1.388701 1.387840 24 C 7.880792 7.709655 1.467740 9.232269 9.085483 25 C 4.602654 4.080848 7.279446 5.197961 4.728848 26 C 9.106535 9.076487 2.508205 10.473307 10.449345 27 C 8.053293 7.460680 2.478545 9.350392 8.835408 28 C 10.292859 10.057030 3.777479 11.649391 11.439936 29 C 9.369570 8.619365 3.758526 10.646408 9.979763 30 C 10.414004 9.856070 4.267157 11.731398 11.230695 31 C 11.753586 11.064912 5.695692 13.054048 12.426611 32 H 2.755107 3.856815 4.315360 3.989108 4.830084 33 H 4.123331 4.468716 3.612526 5.446813 5.718650 34 H 2.909212 4.161338 4.713297 4.189209 5.156161 35 H 4.551080 3.809510 4.075131 5.572778 4.968519 36 H 3.362482 2.986334 5.339817 4.149263 3.837065 37 H 4.552997 4.616685 4.323586 5.522050 5.572665 38 H 3.982396 2.866323 4.858344 5.029647 4.178773 39 H 3.355127 1.084346 6.524272 3.870423 2.149203 40 H 2.154292 3.869938 8.651468 1.083857 3.414789 41 H 3.846526 2.167050 8.857327 3.404479 1.084606 42 H 3.347701 4.591171 7.109631 3.980411 5.090087 43 H 7.567215 8.278957 2.219678 8.921799 9.548357 44 H 5.483424 4.605822 7.994885 5.958152 5.140176 45 H 9.245728 9.484172 2.740929 10.617961 10.833667 46 H 7.274420 6.487882 2.665988 8.525324 7.850755 47 H 11.234239 11.094213 4.655315 12.600597 12.476494 48 H 9.696848 8.688775 4.628169 10.915114 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853823 0.000000 23 C 4.711871 8.834998 0.000000 24 C 7.859946 2.536361 9.745298 0.000000 25 C 2.089800 7.649692 5.229685 8.000116 0.000000 26 C 8.956165 3.029969 11.059050 1.403609 9.169459 27 C 7.982812 3.768184 9.669801 1.403615 7.768277 28 C 10.003142 4.411596 12.148169 2.425137 10.004600 29 C 9.138632 4.951275 10.892322 2.425993 8.732697 30 C 10.088243 5.212573 12.075771 2.799653 9.808625 31 C 11.323561 6.617432 13.335117 4.228214 10.894449 32 H 4.797782 4.233793 4.856996 5.688928 5.924566 33 H 3.247340 3.775197 6.101399 4.630920 3.889928 34 H 2.645799 4.497224 5.139896 5.981323 4.132591 35 H 6.304737 4.871480 5.719477 4.864043 6.452091 36 H 5.961827 5.803195 4.323023 6.375240 6.415441 37 H 6.876148 4.697800 5.948923 5.370445 7.496861 38 H 3.671174 5.579675 5.076069 5.536377 3.129330 39 H 4.554629 7.206475 3.375042 7.309906 4.103652 40 H 4.637362 8.530634 2.164082 9.965349 5.932464 41 H 5.520182 9.390006 2.146713 9.746075 5.204358 42 H 1.080769 6.922291 4.803349 8.247468 3.149698 43 H 7.584221 1.081200 9.807878 2.945861 8.443355 44 H 3.135141 8.478633 5.778250 8.578767 1.081214 45 H 9.135227 2.738683 11.322550 2.164548 9.573013 46 H 7.324726 4.028954 8.748536 2.148133 7.000978 47 H 10.886044 5.076697 13.148446 3.409854 10.946960 48 H 9.440903 5.892834 11.027265 3.411061 8.806108 26 27 28 29 30 26 C 0.000000 27 C 2.417978 0.000000 28 C 1.385729 2.792194 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810352 6.134346 8.076461 7.512707 8.386273 33 H 5.731538 4.910611 6.825378 6.149833 7.007782 34 H 7.024393 6.427628 8.244175 7.740476 8.562688 35 H 6.187687 4.660712 7.125545 5.841341 6.979657 36 H 7.661101 6.340259 8.715453 7.574280 8.680276 37 H 6.510427 5.573825 7.606951 6.818090 7.743821 38 H 6.874733 5.163566 7.721813 6.239542 7.448204 39 H 8.703998 6.881466 9.575343 7.946206 9.241386 40 H 11.149890 10.190506 12.375372 11.514564 12.545518 41 H 11.133029 9.363876 12.047849 10.426328 11.729269 42 H 9.279031 8.530731 10.407948 9.744505 10.622129 43 H 2.927624 4.311135 4.259505 5.312237 5.292663 44 H 9.750782 8.196573 10.477634 9.042498 10.155691 45 H 1.085285 3.406914 2.133561 3.878242 3.390368 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413127 1.085338 2.158903 31 32 33 34 35 31 C 0.000000 32 H 9.785023 0.000000 33 H 8.322632 3.301121 0.000000 34 H 9.925624 2.578085 1.778482 0.000000 35 H 8.218919 3.061667 4.289308 4.727589 0.000000 36 H 9.955184 2.501236 4.743047 4.520131 1.775669 37 H 9.049692 2.483913 4.905948 4.855762 1.774302 38 H 8.613369 4.033232 2.566553 3.473929 3.486813 39 H 10.381134 4.310112 4.507684 4.621380 3.490803 40 H 13.895161 4.521079 6.126002 4.662602 6.452891 41 H 12.859386 5.808313 6.569999 6.159628 5.525917 42 H 11.905274 4.726791 3.641132 2.544267 6.711835 43 H 6.626695 5.172365 4.590695 5.262716 5.934198 44 H 11.147186 6.857670 4.779878 5.184206 7.047443 45 H 4.583093 6.842704 5.943325 7.047367 6.647523 46 H 4.597680 5.562923 4.412354 5.915346 3.817379 47 H 2.673674 8.957277 7.720344 9.090147 8.141664 48 H 2.673386 8.041518 6.636440 8.266619 6.066298 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983303 4.821820 0.000000 39 H 3.133488 4.671957 2.394812 0.000000 40 H 4.961502 6.181000 6.006833 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501128 4.303173 42 H 6.195776 7.016020 4.496746 5.224997 4.233944 43 H 6.849214 5.674952 6.556651 8.261182 9.375912 44 H 7.091616 8.242638 3.648086 4.460349 6.723915 45 H 7.970125 6.712377 7.409506 9.223181 11.207073 46 H 5.513556 4.974418 4.242561 5.853905 9.416114 47 H 9.700374 8.515584 8.757373 10.637748 13.290276 48 H 7.821765 7.237665 6.324407 7.910293 11.839803 41 42 43 44 45 41 H 0.000000 42 H 5.989910 0.000000 43 H 10.432899 7.586900 0.000000 44 H 5.409529 4.166842 9.274818 0.000000 45 H 11.589665 9.337594 2.281325 10.236697 0.000000 46 H 8.334575 7.935275 4.777534 7.400761 4.298856 47 H 13.105014 11.246263 4.716262 11.429152 2.459479 48 H 10.351811 10.135872 6.332074 8.995579 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865708 0.0628061 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1930233933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1387636973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. 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 3609 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2242 2080. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001185 -0.000001737 -0.000001408 2 9 0.000000728 -0.000001204 0.000000989 3 9 -0.000000743 0.000000862 0.000002666 4 8 -0.000000518 0.000000637 0.000000422 5 7 0.000000211 -0.000000645 0.000002618 6 7 0.000000304 -0.000000021 -0.000001478 7 7 -0.000000112 0.000000246 0.000002557 8 7 0.000000492 -0.000000454 0.000004162 9 7 -0.000000994 0.000001196 -0.000003317 10 6 -0.000000031 -0.000000103 0.000000678 11 6 0.000000021 -0.000000107 -0.000000707 12 6 0.000000627 -0.000000643 0.000001237 13 6 -0.000000328 0.000000254 0.000000928 14 6 -0.000000389 0.000000436 -0.000001327 15 6 0.000000638 -0.000000658 -0.000000857 16 6 0.000000116 -0.000000386 0.000001318 17 6 -0.000000720 0.000001085 0.000001629 18 6 0.000000043 -0.000000858 -0.000001996 19 6 0.000000312 -0.000000162 0.000001993 20 6 -0.000001024 0.000001330 0.000002005 21 6 0.000000642 -0.000001054 0.000003073 22 6 0.000001176 -0.000001590 -0.000001710 23 6 -0.000000450 0.000000740 0.000002148 24 6 0.000000362 -0.000000259 -0.000002133 25 6 -0.000000530 0.000000352 0.000003651 26 6 0.000000834 -0.000000780 -0.000002692 27 6 -0.000000409 0.000000710 -0.000002258 28 6 0.000000231 -0.000000489 -0.000002876 29 6 -0.000000734 0.000000949 -0.000002157 30 6 -0.000000458 0.000000522 -0.000002881 31 6 -0.000000229 0.000000954 -0.000003242 32 1 0.000000597 -0.000000725 -0.000000574 33 1 0.000000562 -0.000000768 0.000000926 34 1 0.000000911 -0.000001376 0.000001041 35 1 -0.000000718 0.000001094 -0.000001303 36 1 -0.000000539 0.000000853 -0.000000849 37 1 -0.000000232 0.000000388 -0.000002057 38 1 -0.000000606 0.000000868 0.000001318 39 1 -0.000001135 0.000001590 0.000001362 40 1 0.000000433 -0.000000678 0.000001986 41 1 -0.000001493 0.000002002 0.000002199 42 1 0.000001062 -0.000001383 0.000002950 43 1 0.000001568 -0.000002089 -0.000002225 44 1 -0.000000547 0.000000719 0.000004187 45 1 0.000001044 -0.000001466 -0.000003029 46 1 -0.000000616 0.000000939 -0.000001404 47 1 0.000000617 -0.000000761 -0.000003545 48 1 -0.000001158 0.000001670 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004187 RMS 0.000001459 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 0.000000071 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= -4.55D-12 DEPred=-4.17D-12 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.83395533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18105 0.81895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 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-0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 0.00000 2.65020 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.324776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633106 2.627138 2 9 0 -3.562619 -1.017903 1.751494 3 9 0 -6.953649 -0.906181 -1.480719 4 8 0 -0.769903 0.275572 -1.203617 5 7 0 -2.138757 1.986177 0.764011 6 7 0 1.556318 -1.068443 0.257634 7 7 0 -1.855265 2.696691 -0.349341 8 7 0 -3.726402 3.486121 0.631556 9 7 0 8.613578 0.928064 -1.745848 10 6 0 -1.497815 -0.216158 -0.101784 11 6 0 -0.873090 -1.582558 0.305069 12 6 0 -1.381783 0.793726 1.068054 13 6 0 -2.971742 -0.418638 -0.466324 14 6 0 -0.802273 -2.536234 -0.888876 15 6 0 0.489300 -1.405996 0.914280 16 6 0 -3.934333 -0.803314 0.467782 17 6 0 -3.417786 -0.208284 -1.772192 18 6 0 2.655892 -0.964230 1.077972 19 6 0 -5.274495 -0.973805 0.158902 20 6 0 -4.752352 -0.368197 -2.134185 21 6 0 -3.260891 2.458867 1.325315 22 6 0 2.411826 -1.233715 2.402342 23 6 0 -5.660368 -0.748565 -1.155959 24 6 0 3.943025 -0.572128 0.491621 25 6 0 -2.836159 3.584630 -0.383346 26 6 0 5.139552 -0.645090 1.221772 27 6 0 3.982857 -0.109195 -0.832856 28 6 0 6.342448 -0.258798 0.652507 29 6 0 5.180374 0.278257 -1.413964 30 6 0 6.367819 0.206418 -0.671261 31 6 0 7.605541 0.603976 -1.263527 32 1 0 -1.531100 -2.008902 1.069144 33 1 0 -0.331265 1.063732 1.198464 34 1 0 -1.765305 0.383504 2.000846 35 1 0 -0.133748 -2.135224 -1.652115 36 1 0 -1.794002 -2.674804 -1.327446 37 1 0 -0.424503 -3.511277 -0.570409 38 1 0 -0.985365 1.225238 -1.278080 39 1 0 -2.686360 0.082984 -2.517836 40 1 0 -5.988726 -1.269245 0.918727 41 1 0 -5.088812 -0.202951 -3.151956 42 1 0 -3.686972 2.035981 2.224028 43 1 0 3.095116 -1.209363 3.239907 44 1 0 -2.900666 4.328067 -1.165756 45 1 0 5.137206 -1.017591 2.241125 46 1 0 3.057388 -0.055859 -1.396126 47 1 0 7.264098 -0.319570 1.222235 48 1 0 5.204016 0.638142 -2.437625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770992 4.686018 0.000000 4 O 4.545735 4.266735 6.301749 0.000000 5 N 4.998339 3.467997 6.048779 2.944740 0.000000 6 N 2.562173 5.332699 8.687217 3.058257 4.820861 7 N 5.869867 4.596387 6.344622 2.787403 1.350834 8 N 7.094529 4.644063 5.845438 4.734593 2.188148 9 N 9.345255 12.817096 15.677159 9.421755 11.091966 10 C 3.815808 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105567 6.373360 2.395710 3.814237 12 C 3.593743 2.916356 6.358586 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423557 2.826787 14 C 3.952742 4.110522 6.391148 2.829552 4.997042 15 C 1.749197 4.155669 7.834751 2.983078 4.293728 16 C 5.234938 1.353564 3.594927 3.737806 3.330632 17 C 6.233198 3.618401 3.615846 2.751123 3.589415 18 C 2.536747 6.255110 9.944524 4.298701 5.638452 19 C 6.554626 2.338549 2.347869 4.869163 4.354366 20 C 7.394289 4.115347 2.358422 4.140084 4.557794 21 C 5.883930 3.515764 5.730082 4.167409 1.340777 22 C 1.712540 6.013665 10.143843 5.040267 5.810304 23 C 7.505854 3.595327 1.342716 4.996777 4.854569 24 C 3.975754 7.623693 11.078774 5.079776 6.603575 25 C 7.016604 5.125290 6.190747 3.986493 2.087547 26 C 4.702805 8.726246 12.394238 6.453820 7.752864 27 C 4.966830 8.027380 10.984630 4.782702 6.664438 28 C 6.077177 9.994717 13.481689 7.369958 8.774006 29 C 6.285542 9.388294 12.191877 5.953994 7.824976 30 C 6.759533 10.294770 13.392334 7.157881 8.808484 31 C 8.184087 11.681123 14.638912 8.382094 10.048519 32 H 2.797451 2.361090 6.092769 3.311147 4.052531 33 H 3.241716 3.883387 7.410435 2.565852 2.075255 34 H 3.293170 2.292696 6.379929 3.357240 2.058589 35 H 4.400687 4.958842 6.931881 2.533334 5.181088 36 H 4.822421 3.918316 5.456508 3.125514 5.120332 37 H 3.893459 4.632053 7.088366 3.854929 5.911120 38 H 5.145219 4.566426 6.340696 0.976644 2.465660 39 H 6.426911 4.495215 4.501535 2.331752 3.833084 40 H 6.972804 2.577337 2.611558 5.841825 5.044202 41 H 8.346997 5.199734 2.600997 4.762141 5.369349 42 H 5.780643 3.092727 5.749143 4.832917 2.128638 43 H 2.449416 6.824769 11.106480 6.073575 6.613241 44 H 7.958324 6.126004 6.627460 4.578679 3.128731 45 H 4.435366 8.713592 12.651217 6.959343 8.009003 46 H 4.893293 7.393073 10.047441 3.846435 5.986320 47 H 6.780829 10.862116 14.484281 8.413330 9.692271 48 H 7.109439 9.856221 12.292658 6.110805 8.123053 6 7 8 9 10 6 N 0.000000 7 N 5.116986 0.000000 8 N 6.985055 2.255330 0.000000 9 N 7.602954 10.708639 12.824618 0.000000 10 C 3.191128 2.945122 4.383065 10.307883 0.000000 11 C 2.483664 4.439019 5.825760 10.025286 1.556553 12 C 3.571679 2.419601 3.596771 10.384765 1.549791 13 C 4.631381 3.311417 4.125772 11.733305 1.531780 14 C 3.005303 5.365016 6.865202 10.069459 2.546771 15 C 1.297557 4.891397 6.464123 8.861604 2.529175 16 C 5.501064 4.152139 4.297594 12.858768 2.570172 17 C 5.440752 3.592333 4.418357 12.084937 2.544919 18 C 1.375819 5.982483 7.793497 6.859209 4.382319 19 C 6.832181 5.042022 4.744569 14.146510 3.860738 20 C 6.783100 4.579554 4.853623 13.434254 3.840023 21 C 6.065258 2.199277 1.324105 12.360357 3.507251 22 C 2.314947 6.420897 7.942945 7.768044 4.753037 23 C 7.360783 5.196079 4.986783 14.384179 4.326846 24 C 2.448970 6.709140 8.678081 5.391744 5.484668 25 C 6.430847 1.323535 1.353612 11.832592 4.039361 26 C 3.734750 7.909700 9.799000 4.832229 6.781623 27 C 2.827971 6.495418 8.631540 4.832498 5.530251 28 C 4.870164 8.771608 10.742746 3.509812 7.876579 29 C 4.212081 7.515481 9.685309 3.509884 6.823816 30 C 5.063463 8.597918 10.693319 2.592093 7.897535 31 C 6.457865 9.732525 11.845296 1.163531 9.213758 32 H 3.327937 4.925423 5.933474 10.929979 2.141522 33 H 2.999049 2.717505 4.209075 9.417940 2.165549 34 H 4.022451 3.298834 3.917536 11.047872 2.202771 35 H 2.764324 5.292281 7.051371 9.268669 2.819045 36 H 4.039495 5.460166 6.747508 11.021499 2.763135 37 H 3.252190 6.374544 7.830123 10.137865 3.497058 38 H 3.752272 1.945368 4.033806 9.614927 1.929741 39 H 5.198974 3.496363 4.752021 11.357760 2.709139 40 H 7.576612 5.867039 5.273906 15.005180 4.724270 41 H 7.518785 5.168985 5.457140 13.820703 4.711580 42 H 6.402831 3.227060 2.154165 12.972700 3.908189 43 H 3.358825 7.255772 8.682406 7.738201 5.766140 44 H 7.142343 2.102566 2.149661 12.019748 4.873398 45 H 4.093847 8.330729 10.071627 5.636195 7.082021 46 H 2.452236 5.727691 7.916876 5.653464 4.738237 47 H 5.836953 9.732957 11.645741 3.491018 8.861988 48 H 4.845881 7.644083 9.863226 3.491092 7.148463 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891950 3.854836 2.489372 0.000000 16 C 3.163053 3.070241 1.395389 3.827967 4.486771 17 C 3.560775 3.635427 1.395885 3.611164 4.890498 18 C 3.665164 4.403786 5.861126 4.277686 2.217223 19 C 4.445706 4.370804 2.449854 4.851782 5.829126 20 C 4.740601 4.792195 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402001 5.991534 5.400930 22 C 3.912917 4.503589 6.154381 4.781120 2.437235 23 C 5.074266 5.062725 2.795202 5.183453 6.522003 24 C 4.924504 5.527334 6.982495 5.318020 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153946 6.679942 8.288187 6.583049 4.722115 27 C 5.200567 5.762647 6.971123 5.365737 4.115717 28 C 7.344184 7.806679 9.382509 7.655692 5.970254 29 C 6.562174 7.034772 8.236545 6.632431 5.501237 30 C 7.522262 7.964074 9.362697 7.679825 6.298477 31 C 8.895426 9.286779 10.656462 8.982907 7.708678 32 H 1.094787 2.806603 2.638570 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187910 2.617946 34 H 2.745379 1.088794 2.861092 4.219335 3.076715 35 H 2.163940 4.187560 3.522354 1.090994 2.739771 36 H 2.169375 4.235451 2.686799 1.093194 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225319 2.418202 2.703142 3.785984 3.728871 39 H 3.745767 3.881454 2.131143 3.614360 4.907270 40 H 5.161828 5.049958 3.426965 5.636665 6.479471 41 H 5.623758 5.704728 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711428 6.238334 5.568114 43 H 4.949668 5.363948 7.153193 5.830701 3.498211 44 H 6.419492 4.448424 4.798485 7.183213 6.978388 45 H 6.339650 6.866890 8.569951 6.883356 4.849165 46 H 4.546815 5.147836 6.111183 4.615901 3.708898 47 H 8.285539 8.718627 10.374655 8.627672 6.868263 48 H 7.027453 7.462355 8.476193 6.967840 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620370 6.751626 0.000000 19 C 1.385823 2.786129 7.983472 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090582 6.840109 4.147090 4.710083 22 C 6.648421 7.243109 1.373371 8.011248 8.523769 23 C 2.370386 2.387639 8.613777 1.388702 1.387840 24 C 7.880787 7.709655 1.467740 9.232265 9.085484 25 C 4.602658 4.080855 7.279437 5.197966 4.728855 26 C 9.106532 9.076489 2.508205 10.473304 10.449348 27 C 8.053283 7.460677 2.478545 9.350385 8.835407 28 C 10.292855 10.057032 3.777479 11.649388 11.439938 29 C 9.369560 8.619362 3.758526 10.646400 9.979762 30 C 10.413996 9.856069 4.267157 11.731392 11.230695 31 C 11.753578 11.064910 5.695692 13.054042 12.426611 32 H 2.755106 3.856813 4.315359 3.989106 4.830082 33 H 4.123331 4.468718 3.612514 5.446813 5.718652 34 H 2.909210 4.161337 4.713287 4.189207 5.156159 35 H 4.551087 3.809517 4.075131 5.572787 4.968528 36 H 3.362490 2.986335 5.339818 4.149272 3.837069 37 H 4.553000 4.616686 4.323591 5.522054 5.572668 38 H 3.982396 2.866323 4.858344 5.029647 4.178773 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651464 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347713 4.591183 7.109616 3.980425 5.090100 43 H 7.567213 8.278961 2.219678 8.921797 9.548359 44 H 5.483428 4.605828 7.994877 5.958157 5.140183 45 H 9.245728 9.484175 2.740928 10.617960 10.833669 46 H 7.274408 6.487876 2.665988 8.525315 7.850753 47 H 11.234236 11.094215 4.655314 12.600595 12.476497 48 H 9.696836 8.688769 4.628169 10.915105 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711882 8.834998 0.000000 24 C 7.859923 2.536361 9.745297 0.000000 25 C 2.089800 7.649696 5.229691 8.000097 0.000000 26 C 8.956155 3.029970 11.059050 1.403609 9.169455 27 C 7.982765 3.768182 9.669798 1.403615 7.768230 28 C 10.003124 4.411596 12.148169 2.425137 10.004586 29 C 9.138581 4.951273 10.892319 2.425992 8.732644 30 C 10.088206 5.212572 12.075769 2.799652 9.808589 31 C 11.323518 6.617430 13.335114 4.228213 10.894407 32 H 4.797787 4.233792 4.856994 5.688928 5.924569 33 H 3.247338 3.775199 6.101399 4.630899 3.889929 34 H 2.645799 4.497223 5.139894 5.981306 4.132591 35 H 6.304743 4.871477 5.719486 4.864047 6.452095 36 H 5.961836 5.803193 4.323030 6.375244 6.415445 37 H 6.876153 4.697797 5.948927 5.370456 7.496864 38 H 3.671175 5.579683 5.076068 5.536371 3.129332 39 H 4.554637 7.206480 3.375042 7.309908 4.103659 40 H 4.637372 8.530630 2.164082 9.965344 5.932469 41 H 5.520193 9.390009 2.146713 9.746078 5.204365 42 H 1.080769 6.922286 4.803363 8.247444 3.149698 43 H 7.584220 1.081200 9.807878 2.945860 8.443361 44 H 3.135141 8.478639 5.778256 8.578749 1.081214 45 H 9.135234 2.738685 11.322551 2.164548 9.573026 46 H 7.324666 4.028952 8.748531 2.148133 7.000913 47 H 10.886033 5.076697 13.148447 3.409854 10.946956 48 H 9.440838 5.892832 11.027260 3.411061 8.806036 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810351 6.134348 8.076461 7.512710 8.386273 33 H 5.731531 4.910568 6.825364 6.149790 7.007752 34 H 7.024387 6.427596 8.244163 7.740443 8.562664 35 H 6.187682 4.660731 7.125543 5.841361 6.979666 36 H 7.661098 6.340274 8.715453 7.574297 8.680285 37 H 6.510425 5.573855 7.606955 6.818122 7.743840 38 H 6.874736 5.163542 7.721811 6.239517 7.448190 39 H 8.704002 6.881464 9.575346 7.946204 9.241387 40 H 11.149887 10.190498 12.375368 11.514556 12.545511 41 H 11.133033 9.363878 12.047853 10.426330 11.729272 42 H 9.279019 8.530686 10.407928 9.744455 10.622091 43 H 2.927625 4.311131 4.259504 5.312233 5.292660 44 H 9.750779 8.196525 10.477622 9.042443 10.155655 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322600 3.301123 0.000000 34 H 9.925598 2.578086 1.778482 0.000000 35 H 8.218930 3.061666 4.289304 4.727588 0.000000 36 H 9.955194 2.501237 4.743045 4.520133 1.775669 37 H 9.049713 2.483912 4.905946 4.855761 1.774302 38 H 8.613352 4.033232 2.566555 3.473929 3.486812 39 H 10.381134 4.310109 4.507686 4.621379 3.490809 40 H 13.895153 4.521078 6.126002 4.662601 6.452900 41 H 12.859389 5.808310 6.570000 6.159626 5.525927 42 H 11.905231 4.726798 3.641129 2.544267 6.711843 43 H 6.626692 5.172364 4.590701 5.262717 5.934194 44 H 11.147143 6.857672 4.779879 5.184206 7.047447 45 H 4.583094 6.842700 5.943334 7.047372 6.647509 46 H 4.597680 5.562927 4.412295 5.915304 3.817412 47 H 2.673674 8.957276 7.720338 9.090141 8.141658 48 H 2.673386 8.041522 6.636385 8.266578 6.066326 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983298 4.821819 0.000000 39 H 3.133485 4.671957 2.394812 0.000000 40 H 4.961512 6.181004 6.006833 4.954202 0.000000 41 H 4.504961 6.274169 4.731746 2.501129 4.303173 42 H 6.195789 7.016028 4.496749 5.225007 4.233958 43 H 6.849212 5.674947 6.556662 8.261188 9.375908 44 H 7.091619 8.242641 3.648087 4.460356 6.723919 45 H 7.970113 6.712361 7.409518 9.223186 11.207070 46 H 5.513581 4.974463 4.242522 5.853900 9.416105 47 H 9.700370 8.515582 8.757376 10.637753 13.290272 48 H 7.821788 7.237707 6.324371 7.910289 11.839794 41 42 43 44 45 41 H 0.000000 42 H 5.989923 0.000000 43 H 10.432903 7.586896 0.000000 44 H 5.409537 4.166842 9.274826 0.000000 45 H 11.589668 9.337597 2.281331 10.236713 0.000000 46 H 8.334576 7.935219 4.777530 7.400695 4.298856 47 H 13.105019 11.246250 4.716263 11.429150 2.459480 48 H 10.351813 10.135810 6.332069 8.995503 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931267364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388670764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1538 434. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001235 -0.000001722 -0.000001397 2 9 0.000000823 -0.000001205 0.000001044 3 9 -0.000000657 0.000000882 0.000002678 4 8 -0.000000569 0.000000729 0.000000550 5 7 0.000000274 -0.000000508 0.000002387 6 7 0.000000170 -0.000000155 -0.000001424 7 7 -0.000000120 0.000000209 0.000002629 8 7 0.000000301 -0.000000519 0.000004109 9 7 -0.000000926 0.000001180 -0.000003326 10 6 -0.000000011 0.000000020 0.000000583 11 6 0.000000174 -0.000000234 -0.000000618 12 6 0.000000532 -0.000000722 0.000001197 13 6 -0.000000206 0.000000262 0.000001096 14 6 -0.000000384 0.000000547 -0.000001264 15 6 0.000000449 -0.000000613 -0.000001059 16 6 0.000000193 -0.000000361 0.000001301 17 6 -0.000000806 0.000001111 0.000001498 18 6 0.000000535 -0.000000688 -0.000001891 19 6 0.000000113 -0.000000169 0.000001843 20 6 -0.000000987 0.000001330 0.000002024 21 6 0.000000572 -0.000000937 0.000003161 22 6 0.000001134 -0.000001564 -0.000001878 23 6 -0.000000524 0.000000687 0.000002182 24 6 0.000000297 -0.000000286 -0.000002164 25 6 -0.000000247 0.000000235 0.000003673 26 6 0.000000456 -0.000000775 -0.000002804 27 6 -0.000000447 0.000000531 -0.000001818 28 6 0.000000255 -0.000000498 -0.000002773 29 6 -0.000000922 0.000000966 -0.000002342 30 6 -0.000000448 0.000000452 -0.000002757 31 6 -0.000000037 0.000001064 -0.000003374 32 1 0.000000544 -0.000000729 -0.000000580 33 1 0.000000556 -0.000000794 0.000000889 34 1 0.000000933 -0.000001345 0.000001092 35 1 -0.000000738 0.000001068 -0.000001305 36 1 -0.000000572 0.000000840 -0.000000881 37 1 -0.000000224 0.000000364 -0.000002074 38 1 -0.000000594 0.000000829 0.000001293 39 1 -0.000001157 0.000001606 0.000001346 40 1 0.000000456 -0.000000680 0.000001987 41 1 -0.000001461 0.000002001 0.000002252 42 1 0.000001042 -0.000001482 0.000003028 43 1 0.000001531 -0.000002104 -0.000002210 44 1 -0.000000571 0.000000732 0.000004196 45 1 0.000001083 -0.000001411 -0.000003056 46 1 -0.000000608 0.000000931 -0.000001443 47 1 0.000000656 -0.000000725 -0.000003558 48 1 -0.000001097 0.000001649 -0.000002037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004196 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000046 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 3.18D-12 DEPred=-2.32D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.37979821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81369 0.18631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50220 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-0.00162 D96 3.13993 0.00000 -0.00000 0.00000 -0.00000 3.13993 D97 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02246 -0.00000 -0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 0.00000 -0.00000 0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 0.00000 -0.00000 -3.12116 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 -0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00274 D122 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.641734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633100 2.627139 2 9 0 -3.562620 -1.017906 1.751492 3 9 0 -6.953648 -0.906184 -1.480723 4 8 0 -0.769903 0.275576 -1.203615 5 7 0 -2.138761 1.986177 0.764015 6 7 0 1.556319 -1.068441 0.257634 7 7 0 -1.855268 2.696694 -0.349336 8 7 0 -3.726409 3.486118 0.631560 9 7 0 8.613582 0.928053 -1.745851 10 6 0 -1.497815 -0.216156 -0.101783 11 6 0 -0.873089 -1.582555 0.305069 12 6 0 -1.381786 0.793727 1.068057 13 6 0 -2.971742 -0.418637 -0.466324 14 6 0 -0.802271 -2.536230 -0.888877 15 6 0 0.489301 -1.405993 0.914280 16 6 0 -3.934334 -0.803316 0.467780 17 6 0 -3.417785 -0.208282 -1.772193 18 6 0 2.655893 -0.964228 1.077972 19 6 0 -5.274494 -0.973808 0.158900 20 6 0 -4.752350 -0.368196 -2.134186 21 6 0 -3.260897 2.458864 1.325318 22 6 0 2.411826 -1.233710 2.402343 23 6 0 -5.660367 -0.748567 -1.155962 24 6 0 3.943027 -0.572128 0.491621 25 6 0 -2.836164 3.584631 -0.383341 26 6 0 5.139552 -0.645086 1.221773 27 6 0 3.982860 -0.109202 -0.832859 28 6 0 6.342449 -0.258796 0.652508 29 6 0 5.180377 0.278247 -1.413967 30 6 0 6.367822 0.206413 -0.671263 31 6 0 7.605545 0.603968 -1.263530 32 1 0 -1.531099 -2.008902 1.069143 33 1 0 -0.331268 1.063734 1.198468 34 1 0 -1.765308 0.383503 2.000847 35 1 0 -0.133747 -2.135218 -1.652116 36 1 0 -1.794000 -2.674802 -1.327447 37 1 0 -0.424499 -3.511273 -0.570411 38 1 0 -0.985366 1.225242 -1.278077 39 1 0 -2.686359 0.082988 -2.517835 40 1 0 -5.988726 -1.269250 0.918724 41 1 0 -5.088811 -0.202949 -3.151958 42 1 0 -3.686979 2.035975 2.224029 43 1 0 3.095116 -1.209357 3.239907 44 1 0 -2.900672 4.328069 -1.165749 45 1 0 5.137205 -1.017581 2.241129 46 1 0 3.057391 -0.055869 -1.396130 47 1 0 7.264098 -0.319566 1.222237 48 1 0 5.204021 0.638127 -2.437631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770992 4.686018 0.000000 4 O 4.545733 4.266735 6.301749 0.000000 5 N 4.998336 3.467997 6.048779 2.944740 0.000000 6 N 2.562173 5.332701 8.687217 3.058258 4.820864 7 N 5.869864 4.596388 6.344623 2.787404 1.350834 8 N 7.094526 4.644062 5.845437 4.734593 2.188148 9 N 9.345256 12.817101 15.677161 9.421759 11.091977 10 C 3.815807 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105567 6.373360 2.395710 3.814238 12 C 3.593741 2.916357 6.358586 2.409019 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826787 14 C 3.952743 4.110521 6.391147 2.829552 4.997042 15 C 1.749197 4.155670 7.834751 2.983078 4.293729 16 C 5.234938 1.353564 3.594927 3.737806 3.330631 17 C 6.233197 3.618401 3.615846 2.751123 3.589415 18 C 2.536747 6.255111 9.944524 4.298701 5.638455 19 C 6.554626 2.338549 2.347869 4.869163 4.354366 20 C 7.394289 4.115347 2.358422 4.140083 4.557794 21 C 5.883927 3.515763 5.730080 4.167409 1.340777 22 C 1.712540 6.013666 10.143844 5.040266 5.810304 23 C 7.505854 3.595327 1.342716 4.996777 4.854569 24 C 3.975754 7.623695 11.078774 5.079777 6.603580 25 C 7.016601 5.125290 6.190746 3.986493 2.087547 26 C 4.702805 8.726248 12.394238 6.453820 7.752866 27 C 4.966830 8.027383 10.984631 4.782706 6.664448 28 C 6.077177 9.994719 13.481690 7.369959 8.774011 29 C 6.285543 9.388298 12.191878 5.953998 7.824987 30 C 6.759534 10.294774 13.392335 7.157884 8.808492 31 C 8.184088 11.681127 14.638914 8.382097 10.048529 32 H 2.797451 2.361091 6.092769 3.311146 4.052531 33 H 3.241713 3.883387 7.410435 2.565852 2.075255 34 H 3.293167 2.292696 6.379929 3.357240 2.058589 35 H 4.400688 4.958841 6.931879 2.533333 5.181088 36 H 4.822422 3.918314 5.456507 3.125514 5.120332 37 H 3.893462 4.632053 7.088366 3.854929 5.911120 38 H 5.145216 4.566426 6.340697 0.976644 2.465661 39 H 6.426910 4.495215 4.501535 2.331752 3.833084 40 H 6.972804 2.577337 2.611558 5.841825 5.044201 41 H 8.346997 5.199734 2.600997 4.762141 5.369348 42 H 5.780640 3.092725 5.749140 4.832916 2.128638 43 H 2.449416 6.824770 11.106481 6.073573 6.613241 44 H 7.958321 6.126004 6.627460 4.578680 3.128731 45 H 4.435366 8.713593 12.651218 6.959342 8.009002 46 H 4.893293 7.393077 10.047442 3.846440 5.986333 47 H 6.780829 10.862118 14.484281 8.413331 9.692274 48 H 7.109439 9.856226 12.292659 6.110810 8.123067 6 7 8 9 10 6 N 0.000000 7 N 5.116990 0.000000 8 N 6.985059 2.255330 0.000000 9 N 7.602954 10.708650 12.824631 0.000000 10 C 3.191129 2.945123 4.383065 10.307887 0.000000 11 C 2.483664 4.439020 5.825760 10.025286 1.556553 12 C 3.571682 2.419601 3.596771 10.384773 1.549791 13 C 4.631382 3.311418 4.125771 11.733308 1.531780 14 C 3.005302 5.365017 6.865202 10.069457 2.546771 15 C 1.297557 4.891398 6.464123 8.861604 2.529175 16 C 5.501065 4.152139 4.297593 12.858771 2.570172 17 C 5.440752 3.592334 4.418356 12.084939 2.544919 18 C 1.375819 5.982486 7.793500 6.859210 4.382320 19 C 6.832182 5.042023 4.744568 14.146513 3.860738 20 C 6.783101 4.579555 4.853622 13.434256 3.840023 21 C 6.065262 2.199277 1.324105 12.360369 3.507250 22 C 2.314947 6.420896 7.942945 7.768045 4.753037 23 C 7.360783 5.196079 4.986781 14.384181 4.326846 24 C 2.448970 6.709145 8.678087 5.391745 5.484670 25 C 6.430851 1.323535 1.353612 11.832605 4.039361 26 C 3.734750 7.909702 9.799003 4.832230 6.781624 27 C 2.827971 6.495429 8.631551 4.832498 5.530254 28 C 4.870164 8.771612 10.742752 3.509812 7.876580 29 C 4.212080 7.515493 9.685322 3.509885 6.823819 30 C 5.063464 8.597927 10.693330 2.592093 7.897538 31 C 6.457865 9.732535 11.845308 1.163531 9.213762 32 H 3.327936 4.925424 5.933474 10.929980 2.141522 33 H 2.999054 2.717505 4.209075 9.417949 2.165549 34 H 4.022454 3.298834 3.917536 11.047880 2.202771 35 H 2.764323 5.292282 7.051370 9.268667 2.819045 36 H 4.039494 5.460167 6.747507 11.021497 2.763135 37 H 3.252187 6.374545 7.830123 10.137859 3.497058 38 H 3.752273 1.945369 4.033806 9.614933 1.929741 39 H 5.198974 3.496364 4.752020 11.357762 2.709138 40 H 7.576613 5.867040 5.273905 15.005183 4.724269 41 H 7.518786 5.168985 5.457138 13.820704 4.711580 42 H 6.402834 3.227060 2.154165 12.972712 3.908188 43 H 3.358825 7.255771 8.682406 7.738202 5.766139 44 H 7.142346 2.102566 2.149661 12.019762 4.873398 45 H 4.093847 8.330728 10.071627 5.636196 7.082020 46 H 2.452235 5.727705 7.916890 5.653465 4.738241 47 H 5.836953 9.732960 11.645745 3.491018 8.861989 48 H 4.845881 7.644098 9.863243 3.491092 7.148467 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891951 3.854836 2.489372 0.000000 16 C 3.163053 3.070241 1.395389 3.827967 4.486772 17 C 3.560775 3.635427 1.395885 3.611164 4.890498 18 C 3.665164 4.403789 5.861126 4.277685 2.217223 19 C 4.445706 4.370804 2.449854 4.851781 5.829126 20 C 4.740601 4.792195 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402000 5.991533 5.400931 22 C 3.912917 4.503588 6.154381 4.781120 2.437235 23 C 5.074266 5.062725 2.795202 5.183452 6.522003 24 C 4.924504 5.527338 6.982496 5.318019 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153946 6.679945 8.288187 6.583049 4.722115 27 C 5.200567 5.762655 6.971126 5.365732 4.115717 28 C 7.344184 7.806682 9.382510 7.655691 5.970254 29 C 6.562174 7.034781 8.236548 6.632426 5.501236 30 C 7.522262 7.964081 9.362699 7.679823 6.298477 31 C 8.895427 9.286787 10.656465 8.982904 7.708679 32 H 1.094787 2.806603 2.638571 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187911 2.617947 34 H 2.745379 1.088794 2.861092 4.219335 3.076716 35 H 2.163940 4.187560 3.522353 1.090994 2.739771 36 H 2.169375 4.235451 2.686799 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225319 2.418202 2.703142 3.785984 3.728870 39 H 3.745767 3.881454 2.131143 3.614360 4.907270 40 H 5.161828 5.049958 3.426965 5.636664 6.479471 41 H 5.623758 5.704728 3.426533 5.379606 7.006920 42 H 4.969321 2.862406 3.711426 6.238332 5.568115 43 H 4.949667 5.363947 7.153192 5.830702 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339650 6.866890 8.569951 6.883357 4.849166 46 H 4.546815 5.147846 6.111186 4.615895 3.708898 47 H 8.285539 8.718629 10.374656 8.627672 6.868264 48 H 7.027453 7.462366 8.476196 6.967835 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620371 6.751627 0.000000 19 C 1.385823 2.786129 7.983472 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090580 6.840113 4.147088 4.710081 22 C 6.648422 7.243108 1.373371 8.011248 8.523769 23 C 2.370385 2.387639 8.613777 1.388702 1.387840 24 C 7.880788 7.709656 1.467740 9.232266 9.085485 25 C 4.602659 4.080855 7.279440 5.197966 4.728855 26 C 9.106533 9.076489 2.508205 10.473305 10.449348 27 C 8.053286 7.460678 2.478545 9.350387 8.835408 28 C 10.292856 10.057032 3.777479 11.649389 11.439939 29 C 9.369562 8.619364 3.758526 10.646403 9.979763 30 C 10.413999 9.856070 4.267157 11.731394 11.230697 31 C 11.753581 11.064912 5.695693 13.054045 12.426613 32 H 2.755106 3.856813 4.315359 3.989107 4.830083 33 H 4.123331 4.468718 3.612517 5.446813 5.718651 34 H 2.909211 4.161337 4.713289 4.189207 5.156159 35 H 4.551086 3.809516 4.075131 5.572785 4.968527 36 H 3.362488 2.986335 5.339818 4.149270 3.837069 37 H 4.553000 4.616686 4.323589 5.522053 5.572668 38 H 3.982396 2.866323 4.858345 5.029647 4.178773 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651465 1.083857 3.414789 41 H 3.846526 2.167050 8.857329 3.404479 1.084606 42 H 3.347711 4.591181 7.109620 3.980422 5.090098 43 H 7.567213 8.278960 2.219678 8.921797 9.548359 44 H 5.483429 4.605829 7.994880 5.958157 5.140183 45 H 9.245728 9.484175 2.740929 10.617960 10.833669 46 H 7.274411 6.487878 2.665988 8.525318 7.850754 47 H 11.234238 11.094216 4.655315 12.600596 12.476497 48 H 9.696839 8.688772 4.628169 10.915108 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711880 8.834998 0.000000 24 C 7.859929 2.536361 9.745298 0.000000 25 C 2.089800 7.649696 5.229691 8.000102 0.000000 26 C 8.956158 3.029970 11.059050 1.403609 9.169457 27 C 7.982776 3.768183 9.669799 1.403615 7.768241 28 C 10.003130 4.411596 12.148170 2.425137 10.004592 29 C 9.138593 4.951274 10.892321 2.425993 8.732657 30 C 10.088215 5.212572 12.075771 2.799653 9.808599 31 C 11.323530 6.617431 13.335117 4.228214 10.894419 32 H 4.797786 4.233792 4.856994 5.688928 5.924569 33 H 3.247338 3.775199 6.101399 4.630904 3.889929 34 H 2.645799 4.497224 5.139894 5.981311 4.132591 35 H 6.304742 4.871477 5.719485 4.864046 6.452095 36 H 5.961834 5.803193 4.323029 6.375243 6.415446 37 H 6.876152 4.697797 5.948927 5.370453 7.496865 38 H 3.671176 5.579682 5.076069 5.536373 3.129333 39 H 4.554636 7.206479 3.375042 7.309908 4.103659 40 H 4.637370 8.530630 2.164082 9.965345 5.932469 41 H 5.520191 9.390009 2.146713 9.746078 5.204365 42 H 1.080769 6.922287 4.803360 8.247450 3.149698 43 H 7.584220 1.081200 9.807878 2.945860 8.443360 44 H 3.135141 8.478638 5.778256 8.578754 1.081214 45 H 9.135234 2.738685 11.322551 2.164548 9.573026 46 H 7.324679 4.028953 8.748533 2.148133 7.000927 47 H 10.886038 5.076697 13.148448 3.409854 10.946960 48 H 9.440853 5.892832 11.027263 3.411061 8.806053 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810351 6.134347 8.076460 7.512709 8.386273 33 H 5.731534 4.910577 6.825369 6.149800 7.007759 34 H 7.024389 6.427603 8.244167 7.740450 8.562670 35 H 6.187683 4.660727 7.125543 5.841356 6.979663 36 H 7.661098 6.340271 8.715452 7.574293 8.680283 37 H 6.510424 5.573848 7.606952 6.818114 7.743835 38 H 6.874736 5.163548 7.721813 6.239523 7.448195 39 H 8.704002 6.881465 9.575347 7.946206 9.241388 40 H 11.149888 10.190500 12.375369 11.514558 12.545513 41 H 11.133032 9.363878 12.047853 10.426331 11.729273 42 H 9.279023 8.530697 10.407934 9.744466 10.622101 43 H 2.927625 4.311132 4.259504 5.312234 5.292660 44 H 9.750782 8.196536 10.477627 9.042457 10.155665 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322609 3.301122 0.000000 34 H 9.925605 2.578086 1.778482 0.000000 35 H 8.218927 3.061666 4.289305 4.727588 0.000000 36 H 9.955192 2.501237 4.743046 4.520132 1.775669 37 H 9.049708 2.483912 4.905947 4.855761 1.774302 38 H 8.613358 4.033232 2.566555 3.473929 3.486812 39 H 10.381136 4.310110 4.507685 4.621379 3.490807 40 H 13.895156 4.521078 6.126002 4.662601 6.452898 41 H 12.859391 5.808311 6.570000 6.159626 5.525925 42 H 11.905243 4.726797 3.641130 2.544267 6.711841 43 H 6.626693 5.172364 4.590700 5.262717 5.934195 44 H 11.147156 6.857673 4.779879 5.184206 7.047447 45 H 4.583094 6.842700 5.943334 7.047372 6.647511 46 H 4.597680 5.562927 4.412308 5.915313 3.817405 47 H 2.673675 8.957276 7.720341 9.090144 8.141659 48 H 2.673387 8.041521 6.636398 8.266587 6.066320 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983299 4.821819 0.000000 39 H 3.133485 4.671957 2.394812 0.000000 40 H 4.961510 6.181004 6.006833 4.954202 0.000000 41 H 4.504961 6.274169 4.731746 2.501129 4.303173 42 H 6.195787 7.016027 4.496749 5.225005 4.233955 43 H 6.849212 5.674948 6.556660 8.261187 9.375909 44 H 7.091620 8.242642 3.648088 4.460357 6.723919 45 H 7.970114 6.712362 7.409517 9.223185 11.207071 46 H 5.513576 4.974454 4.242531 5.853902 9.416107 47 H 9.700370 8.515580 8.757377 10.637753 13.290273 48 H 7.821784 7.237697 6.324379 7.910291 11.839796 41 42 43 44 45 41 H 0.000000 42 H 5.989920 0.000000 43 H 10.432902 7.586897 0.000000 44 H 5.409537 4.166842 9.274825 0.000000 45 H 11.589668 9.337597 2.281329 10.236712 0.000000 46 H 8.334577 7.935231 4.777530 7.400710 4.298856 47 H 13.105019 11.246255 4.716263 11.429153 2.459480 48 H 10.351814 10.135824 6.332070 8.995521 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1929366298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1386769704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3609 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2810 2470. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001260 -0.000001736 -0.000001406 2 9 0.000000829 -0.000001191 0.000001001 3 9 -0.000000699 0.000000883 0.000002668 4 8 -0.000000555 0.000000771 0.000000548 5 7 0.000000314 -0.000000608 0.000002384 6 7 0.000000187 -0.000000142 -0.000001416 7 7 -0.000000170 0.000000190 0.000002646 8 7 0.000000281 -0.000000455 0.000004058 9 7 -0.000000828 0.000001218 -0.000003371 10 6 -0.000000050 0.000000012 0.000000598 11 6 0.000000108 -0.000000178 -0.000000610 12 6 0.000000493 -0.000000718 0.000001188 13 6 -0.000000254 0.000000259 0.000001135 14 6 -0.000000370 0.000000546 -0.000001286 15 6 0.000000480 -0.000000614 -0.000001084 16 6 0.000000244 -0.000000354 0.000001307 17 6 -0.000000777 0.000001104 0.000001548 18 6 0.000000376 -0.000000734 -0.000001861 19 6 0.000000156 -0.000000170 0.000001901 20 6 -0.000000974 0.000001339 0.000001970 21 6 0.000000662 -0.000000906 0.000003117 22 6 0.000001161 -0.000001563 -0.000001855 23 6 -0.000000532 0.000000687 0.000002169 24 6 0.000000264 -0.000000292 -0.000002185 25 6 -0.000000263 0.000000237 0.000003692 26 6 0.000000685 -0.000000758 -0.000002779 27 6 -0.000000341 0.000000615 -0.000001981 28 6 0.000000344 -0.000000340 -0.000003195 29 6 -0.000000541 0.000000967 -0.000002142 30 6 -0.000000349 0.000000489 -0.000002802 31 6 -0.000000687 0.000000851 -0.000003066 32 1 0.000000531 -0.000000734 -0.000000568 33 1 0.000000564 -0.000000800 0.000000883 34 1 0.000000940 -0.000001347 0.000001088 35 1 -0.000000740 0.000001063 -0.000001301 36 1 -0.000000575 0.000000839 -0.000000884 37 1 -0.000000218 0.000000350 -0.000002066 38 1 -0.000000587 0.000000811 0.000001294 39 1 -0.000001163 0.000001602 0.000001327 40 1 0.000000440 -0.000000675 0.000001980 41 1 -0.000001464 0.000001995 0.000002253 42 1 0.000001031 -0.000001496 0.000003068 43 1 0.000001534 -0.000002101 -0.000002209 44 1 -0.000000571 0.000000710 0.000004212 45 1 0.000001055 -0.000001451 -0.000003017 46 1 -0.000000653 0.000000935 -0.000001423 47 1 0.000000560 -0.000000750 -0.000003581 48 1 -0.000001138 0.000001638 -0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004212 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000025 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= -7.73D-12 DEPred=-1.64D-12 R= 4.71D+00 Trust test= 4.71D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.11963047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 -0.00001 -0.00001 3.12620 D5 -2.85307 0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00001 0.00001 3.00614 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01168 0.00000 0.00000 0.00001 0.00001 -1.01167 D11 1.06825 0.00000 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0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.352335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633155 2.627133 2 9 0 -3.562611 -1.017876 1.751509 3 9 0 -6.953667 -0.906164 -1.480676 4 8 0 -0.769906 0.275528 -1.203647 5 7 0 -2.138722 1.986177 0.763972 6 7 0 1.556308 -1.068452 0.257636 7 7 0 -1.855235 2.696670 -0.349396 8 7 0 -3.726337 3.486154 0.631525 9 7 0 8.613549 0.928159 -1.745811 10 6 0 -1.497812 -0.216178 -0.101799 11 6 0 -0.873098 -1.582577 0.305070 12 6 0 -1.381761 0.793721 1.068025 13 6 0 -2.971746 -0.418649 -0.466323 14 6 0 -0.802286 -2.536268 -0.888864 15 6 0 0.489293 -1.406020 0.914281 16 6 0 -3.934334 -0.803301 0.467797 17 6 0 -3.417798 -0.208310 -1.772191 18 6 0 2.655884 -0.964250 1.077972 19 6 0 -5.274499 -0.973782 0.158931 20 6 0 -4.752369 -0.368214 -2.134170 21 6 0 -3.260836 2.458899 1.325289 22 6 0 2.411823 -1.233757 2.402340 23 6 0 -5.660381 -0.748557 -1.155930 24 6 0 3.943014 -0.572128 0.491627 25 6 0 -2.836112 3.584630 -0.383396 26 6 0 5.139549 -0.645150 1.221757 27 6 0 3.982832 -0.109115 -0.832823 28 6 0 6.342441 -0.258833 0.652501 29 6 0 5.180345 0.278361 -1.413922 30 6 0 6.367799 0.206465 -0.671238 31 6 0 7.605517 0.604048 -1.263496 32 1 0 -1.531111 -2.008909 1.069149 33 1 0 -0.331238 1.063715 1.198425 34 1 0 -1.765283 0.383515 2.000823 35 1 0 -0.133754 -2.135273 -1.652105 36 1 0 -1.794015 -2.674833 -1.327436 37 1 0 -0.424527 -3.511311 -0.570384 38 1 0 -0.985359 1.225196 -1.278120 39 1 0 -2.686374 0.082937 -2.517844 40 1 0 -5.988728 -1.269202 0.918767 41 1 0 -5.088836 -0.202980 -3.151941 42 1 0 -3.686910 2.036037 2.224016 43 1 0 3.095116 -1.209411 3.239902 44 1 0 -2.900618 4.328056 -1.165816 45 1 0 5.137211 -1.017718 2.241086 46 1 0 3.057356 -0.055735 -1.396077 47 1 0 7.264098 -0.319652 1.222212 48 1 0 5.203978 0.638310 -2.437561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686017 0.000000 4 O 4.545758 4.266737 6.301748 0.000000 5 N 4.998367 3.468000 6.048783 2.944741 0.000000 6 N 2.562173 5.332686 8.687216 3.058252 4.820828 7 N 5.869900 4.596389 6.344621 2.787402 1.350834 8 N 7.094554 4.644078 5.845468 4.734602 2.188149 9 N 9.345253 12.817066 15.677157 9.421736 11.091878 10 C 3.815824 2.888056 5.669544 1.409146 2.451672 11 C 2.840292 3.105569 6.373362 2.395711 3.814237 12 C 3.593770 2.916358 6.358586 2.409021 1.444781 13 C 4.998347 2.372124 4.137907 2.423557 2.826790 14 C 3.952728 4.110533 6.391163 2.829547 4.997043 15 C 1.749196 4.155663 7.834751 2.983087 4.293723 16 C 5.234938 1.353564 3.594927 3.737807 3.330635 17 C 6.233205 3.618401 3.615846 2.751122 3.589419 18 C 2.536747 6.255095 9.944522 4.298706 5.638428 19 C 6.554623 2.338548 2.347869 4.869163 4.354368 20 C 7.394293 4.115347 2.358422 4.140082 4.557799 21 C 5.883952 3.515779 5.730104 4.167416 1.340777 22 C 1.712541 6.013655 10.143842 5.040286 5.810309 23 C 7.505853 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623674 11.078772 5.079773 6.603530 25 C 7.016635 5.125298 6.190760 3.986498 2.087547 26 C 4.702805 8.726234 12.394238 6.453828 7.752850 27 C 4.966828 8.027349 10.984626 4.782676 6.664340 28 C 6.077176 9.994700 13.481690 7.369960 8.773975 29 C 6.285540 9.388262 12.191874 5.953966 7.824870 30 C 6.759531 10.294744 13.392333 7.157867 8.808411 31 C 8.184085 11.681095 14.638911 8.382077 10.048437 32 H 2.797447 2.361092 6.092763 3.311146 4.052535 33 H 3.241749 3.883387 7.410436 2.565857 2.075255 34 H 3.293191 2.292693 6.379924 3.357240 2.058588 35 H 4.400674 4.958853 6.931905 2.533331 5.181088 36 H 4.822410 3.918334 5.456526 3.125501 5.120335 37 H 3.893435 4.632059 7.088377 3.854927 5.911120 38 H 5.145247 4.566427 6.340695 0.976645 2.465660 39 H 6.426922 4.495215 4.501535 2.331749 3.833088 40 H 6.972798 2.577337 2.611557 5.841826 5.044204 41 H 8.347002 5.199735 2.600997 4.762140 5.369353 42 H 5.780660 3.092749 5.749173 4.832926 2.128638 43 H 2.449418 6.824759 11.106478 6.073596 6.613250 44 H 7.958356 6.126011 6.627473 4.578683 3.128731 45 H 4.435366 8.713587 12.651217 6.959362 8.009024 46 H 4.893291 7.393036 10.047435 3.846388 5.986188 47 H 6.780829 10.862104 14.484282 8.413338 9.692258 48 H 7.109436 9.856183 12.292654 6.110765 8.122918 6 7 8 9 10 6 N 0.000000 7 N 5.116958 0.000000 8 N 6.985024 2.255330 0.000000 9 N 7.602954 10.708551 12.824503 0.000000 10 C 3.191115 2.945122 4.383076 10.307857 0.000000 11 C 2.483664 4.439018 5.825769 10.025287 1.556553 12 C 3.571647 2.419602 3.596772 10.384699 1.549791 13 C 4.631374 3.311417 4.125793 11.733288 1.531781 14 C 3.005314 5.365014 6.865219 10.069487 2.546772 15 C 1.297557 4.891396 6.464120 8.861604 2.529175 16 C 5.501056 4.152139 4.297615 12.858747 2.570173 17 C 5.440751 3.592334 4.418383 12.084932 2.544920 18 C 1.375819 5.982467 7.793469 6.859208 4.382313 19 C 6.832175 5.042021 4.744594 14.146494 3.860739 20 C 6.783102 4.579554 4.853654 13.434254 3.840024 21 C 6.065225 2.199277 1.324105 12.360252 3.507260 22 C 2.314948 6.420911 7.942944 7.768040 4.753044 23 C 7.360781 5.196077 4.986812 14.384173 4.326846 24 C 2.448970 6.709102 8.678028 5.391743 5.484655 25 C 6.430819 1.323536 1.353611 11.832487 4.039367 26 C 3.734746 7.909696 9.798979 4.832229 6.781621 27 C 2.827977 6.495319 8.631429 4.832497 5.530219 28 C 4.870162 8.771585 10.742703 3.509812 7.876570 29 C 4.212085 7.515372 9.685183 3.509883 6.823783 30 C 5.063464 8.597848 10.693228 2.592093 7.897514 31 C 6.457866 9.732444 11.845191 1.163531 9.213735 32 H 3.327937 4.925424 5.933485 10.929982 2.141521 33 H 2.999008 2.717510 4.209072 9.417862 2.165550 34 H 4.022421 3.298835 3.917536 11.047808 2.202769 35 H 2.764332 5.292280 7.051387 9.268696 2.819047 36 H 4.039502 5.460161 6.747530 11.021524 2.763133 37 H 3.252212 6.374543 7.830137 10.137917 3.497058 38 H 3.752258 1.945366 4.033812 9.614885 1.929741 39 H 5.198975 3.496364 4.752045 11.357760 2.709137 40 H 7.576605 5.867038 5.273929 15.005161 4.724271 41 H 7.518790 5.168985 5.457172 13.820711 4.711581 42 H 6.402798 3.227060 2.154164 12.972594 3.908201 43 H 3.358825 7.255791 8.682407 7.738194 5.766149 44 H 7.142317 2.102566 2.149661 12.019639 4.873403 45 H 4.093839 8.330762 10.071646 5.636197 7.082028 46 H 2.452246 5.727550 7.916732 5.653463 4.738191 47 H 5.836950 9.732954 11.645718 3.491019 8.861986 48 H 4.845887 7.643937 9.863064 3.491090 7.148421 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520734 2.520341 0.000000 14 C 1.529712 3.905641 3.060949 0.000000 15 C 1.502804 2.891943 3.854836 2.489372 0.000000 16 C 3.163055 3.070241 1.395390 3.827979 4.486768 17 C 3.560775 3.635428 1.395885 3.611171 4.890501 18 C 3.665163 4.403764 5.861121 4.277690 2.217222 19 C 4.445708 4.370804 2.449854 4.851796 5.829123 20 C 4.740602 4.792196 2.440261 4.674869 6.151838 21 C 4.803714 2.523871 3.402019 5.991547 5.400925 22 C 3.912917 4.503592 6.154384 4.781114 2.437235 23 C 5.074268 5.062725 2.795202 5.183466 6.522003 24 C 4.924504 5.527296 6.982487 5.318033 3.578016 25 C 5.570227 3.465679 4.006434 6.469724 6.135867 26 C 6.153942 6.679930 8.288186 6.583043 4.722112 27 C 5.200572 5.762568 6.971104 5.365778 4.115720 28 C 7.344182 7.806653 9.382504 7.655694 5.970252 29 C 6.562179 7.034691 8.236525 6.632473 5.501239 30 C 7.522262 7.964017 9.362684 7.679848 6.298477 31 C 8.895428 9.286717 10.656448 8.982933 7.708679 32 H 1.094787 2.806607 2.638566 2.154788 2.114117 33 H 2.845094 1.092474 3.455586 4.187905 2.617938 34 H 2.745376 1.088794 2.861089 4.219335 3.076706 35 H 2.163939 4.187556 3.522367 1.090994 2.739769 36 H 2.169375 4.235452 2.686807 1.093193 3.442191 37 H 2.165098 4.704676 4.007956 1.093087 2.733413 38 H 3.225319 2.418202 2.703142 3.785981 3.728876 39 H 3.745765 3.881454 2.131142 3.614360 4.907274 40 H 5.161831 5.049958 3.426965 5.636680 6.479467 41 H 5.623759 5.704729 3.426533 5.379615 7.006924 42 H 4.969332 2.862408 3.711451 6.238353 5.568108 43 H 4.949668 5.363955 7.153197 5.830695 3.498211 44 H 6.419495 4.448426 4.798495 7.183219 6.978389 45 H 6.339640 6.866905 8.569955 6.883329 4.849158 46 H 4.546825 5.147730 6.111155 4.615967 3.708904 47 H 8.285535 8.718615 10.374655 8.627664 6.868261 48 H 7.027461 7.462254 8.476167 6.967899 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620361 6.751629 0.000000 19 C 1.385823 2.786129 7.983464 0.000000 20 C 2.762013 1.392004 8.096624 2.428507 0.000000 21 C 3.439599 4.090602 6.840079 4.147111 4.710106 22 C 6.648417 7.243116 1.373372 8.011242 8.523774 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880774 7.709655 1.467741 9.232256 9.085486 25 C 4.602668 4.080870 7.279417 5.197977 4.728871 26 C 9.106526 9.076494 2.508205 10.473299 10.449353 27 C 8.053262 7.460669 2.478545 9.350369 8.835404 28 C 10.292845 10.057035 3.777478 11.649380 11.439943 29 C 9.369537 8.619354 3.758526 10.646384 9.979760 30 C 10.413979 9.856066 4.267156 11.731379 11.230697 31 C 11.753559 11.064907 5.695691 13.054028 12.426612 32 H 2.755103 3.856807 4.315358 3.989102 4.830076 33 H 4.123331 4.468720 3.612485 5.446812 5.718654 34 H 2.909206 4.161334 4.713262 4.189202 5.156156 35 H 4.551103 3.809534 4.075132 5.572806 4.968549 36 H 3.362508 2.986338 5.339821 4.149293 3.837078 37 H 4.553008 4.616690 4.323601 5.522063 5.572674 38 H 3.982396 2.866323 4.858343 5.029646 4.178772 39 H 3.355127 1.084346 6.524279 3.870423 2.149204 40 H 2.154292 3.869938 8.651454 1.083857 3.414789 41 H 3.846527 2.167050 8.857335 3.404480 1.084607 42 H 3.347740 4.591208 7.109583 3.980455 5.090129 43 H 7.567209 8.278969 2.219678 8.921791 9.548365 44 H 5.483437 4.605842 7.994860 5.958166 5.140198 45 H 9.245726 9.484183 2.740927 10.617957 10.833675 46 H 7.274380 6.487863 2.665990 8.525296 7.850747 47 H 11.234230 11.094222 4.655314 12.600590 12.476503 48 H 9.696808 8.688757 4.628170 10.915085 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853816 0.000000 23 C 4.711904 8.834997 0.000000 24 C 7.859870 2.536360 9.745294 0.000000 25 C 2.089800 7.649705 5.229704 8.000053 0.000000 26 C 8.956132 3.029971 11.059050 1.403609 9.169444 27 C 7.982661 3.768179 9.669790 1.403615 7.768123 28 C 10.003081 4.411595 12.148168 2.425136 10.004555 29 C 9.138465 4.951269 10.892312 2.425992 8.732524 30 C 10.088121 5.212568 12.075765 2.799651 9.808507 31 C 11.323422 6.617427 13.335110 4.228212 10.894312 32 H 4.797798 4.233791 4.856989 5.688929 5.924575 33 H 3.247333 3.775205 6.101400 4.630851 3.889930 34 H 2.645798 4.497221 5.139890 5.981268 4.132591 35 H 6.304755 4.871469 5.719508 4.864056 6.452104 36 H 5.961856 5.803189 4.323048 6.375254 6.415454 37 H 6.876164 4.697788 5.948936 5.370482 7.496871 38 H 3.671180 5.579703 5.076067 5.536356 3.129336 39 H 4.554655 7.206491 3.375042 7.309912 4.103674 40 H 4.637391 8.530621 2.164082 9.965332 5.932478 41 H 5.520216 9.390017 2.146713 9.746085 5.204382 42 H 1.080769 6.922275 4.803394 8.247389 3.149697 43 H 7.584218 1.081200 9.807877 2.945857 8.443375 44 H 3.135141 8.478651 5.778268 8.578707 1.081214 45 H 9.135247 2.738689 11.322551 2.164547 9.573055 46 H 7.324532 4.028948 8.748521 2.148134 7.000767 47 H 10.886010 5.076698 13.148448 3.409854 10.946946 48 H 9.440691 5.892827 11.027251 3.411061 8.805875 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385728 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451562 1.428561 32 H 6.810347 6.134353 8.076459 7.512715 8.386275 33 H 5.731516 4.910469 6.825333 6.149690 7.007683 34 H 7.024371 6.427524 8.244135 7.740367 8.562609 35 H 6.187671 4.660775 7.125541 5.841405 6.979687 36 H 7.661091 6.340309 8.715453 7.574334 8.680305 37 H 6.510422 5.573924 7.606965 6.818193 7.743883 38 H 6.874742 5.163487 7.721807 6.239459 7.448157 39 H 8.704011 6.881460 9.575354 7.946201 9.241389 40 H 11.149878 10.190480 12.375357 11.514537 12.545495 41 H 11.133041 9.363882 12.047863 10.426336 11.729280 42 H 9.278990 8.530585 10.407880 9.744343 10.622005 43 H 2.927627 4.311123 4.259502 5.312223 5.292653 44 H 9.750772 8.196417 10.477593 9.042319 10.155573 45 H 1.085285 3.406915 2.133563 3.878243 3.390369 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322525 3.301125 0.000000 34 H 9.925537 2.578089 1.778482 0.000000 35 H 8.218954 3.061666 4.289295 4.727585 0.000000 36 H 9.955217 2.501239 4.743041 4.520136 1.775669 37 H 9.049762 2.483910 4.905941 4.855759 1.774303 38 H 8.613314 4.033231 2.566560 3.473928 3.486810 39 H 10.381135 4.310102 4.507688 4.621375 3.490821 40 H 13.895136 4.521076 6.126002 4.662596 6.452920 41 H 12.859398 5.808304 6.570003 6.159623 5.525948 42 H 11.905134 4.726814 3.641123 2.544267 6.711859 43 H 6.626684 5.172363 4.590712 5.262718 5.934185 44 H 11.147046 6.857677 4.779881 5.184206 7.047455 45 H 4.583095 6.842691 5.943353 7.047383 6.647477 46 H 4.597679 5.562936 4.412163 5.915210 3.817488 47 H 2.673675 8.957272 7.720324 9.090126 8.141646 48 H 2.673386 8.041530 6.636263 8.266484 6.066390 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983288 4.821817 0.000000 39 H 3.133477 4.671956 2.394812 0.000000 40 H 4.961536 6.181015 6.006832 4.954202 0.000000 41 H 4.504967 6.274175 4.731745 2.501130 4.303173 42 H 6.195818 7.016044 4.496754 5.225028 4.233987 43 H 6.849207 5.674937 6.556685 8.261201 9.375898 44 H 7.091625 8.242647 3.648091 4.460371 6.723927 45 H 7.970087 6.712325 7.409544 9.223197 11.207064 46 H 5.513637 4.974564 4.242434 5.853890 9.416084 47 H 9.700361 8.515577 8.757384 10.637763 13.290264 48 H 7.821841 7.237802 6.324289 7.910281 11.839772 41 42 43 44 45 41 H 0.000000 42 H 5.989951 0.000000 43 H 10.432911 7.586885 0.000000 44 H 5.409554 4.166841 9.274843 0.000000 45 H 11.589676 9.337602 2.281344 10.236746 0.000000 46 H 8.334578 7.935093 4.777520 7.400546 4.298857 47 H 13.105030 11.246220 4.716265 11.429143 2.459481 48 H 10.351818 10.135671 6.332058 8.995333 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0628067 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934228247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391632400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000003 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2480 1013. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3309 2958. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001487 -0.000001721 -0.000001064 2 9 0.000000985 -0.000001185 0.000001110 3 9 -0.000000740 0.000000905 0.000002608 4 8 -0.000000605 0.000000928 0.000000824 5 7 -0.000000272 -0.000000060 0.000002436 6 7 0.000000061 -0.000000363 -0.000001453 7 7 0.000000025 0.000000083 0.000002559 8 7 -0.000000067 -0.000001004 0.000004410 9 7 -0.000000796 0.000001148 -0.000003338 10 6 -0.000000376 0.000000220 0.000000355 11 6 0.000000150 -0.000000519 -0.000000680 12 6 0.000000348 -0.000000928 0.000001092 13 6 -0.000000325 0.000000165 0.000001539 14 6 -0.000000404 0.000000817 -0.000001149 15 6 0.000000426 -0.000000455 -0.000001575 16 6 0.000000555 -0.000000153 0.000000687 17 6 -0.000000553 0.000001111 0.000001789 18 6 0.000000967 -0.000000455 -0.000001693 19 6 -0.000000054 -0.000000176 0.000001704 20 6 -0.000000853 0.000001389 0.000001835 21 6 0.000000669 -0.000000809 0.000003280 22 6 0.000000967 -0.000001575 -0.000002044 23 6 -0.000000620 0.000000508 0.000002617 24 6 0.000000130 -0.000000342 -0.000002237 25 6 0.000000429 0.000000212 0.000003413 26 6 0.000000133 -0.000000773 -0.000002849 27 6 -0.000000424 0.000000331 -0.000001336 28 6 0.000000428 -0.000000290 -0.000003214 29 6 -0.000000717 0.000001021 -0.000002425 30 6 -0.000000341 0.000000355 -0.000002564 31 6 -0.000000270 0.000001086 -0.000003345 32 1 0.000000483 -0.000000756 -0.000000547 33 1 0.000000619 -0.000000831 0.000000818 34 1 0.000001031 -0.000001236 0.000001149 35 1 -0.000000779 0.000001013 -0.000001281 36 1 -0.000000583 0.000000823 -0.000000913 37 1 -0.000000188 0.000000284 -0.000002094 38 1 -0.000000558 0.000000758 0.000001217 39 1 -0.000001261 0.000001627 0.000001250 40 1 0.000000478 -0.000000667 0.000001947 41 1 -0.000001450 0.000002005 0.000002261 42 1 0.000001115 -0.000001553 0.000002969 43 1 0.000001434 -0.000002144 -0.000002209 44 1 -0.000000630 0.000000779 0.000004191 45 1 0.000001105 -0.000001376 -0.000003063 46 1 -0.000000693 0.000000919 -0.000001471 47 1 0.000000604 -0.000000714 -0.000003580 48 1 -0.000001071 0.000001597 -0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004410 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000624 RMS 0.000000121 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= 4.09D-12 DEPred=-1.35D-11 R=-3.03D-01 Trust test=-3.03D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.75877768D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22229 0.77771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 -0.00000 0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 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 0.000266 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.617242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633111 2.627137 2 9 0 -3.562618 -1.017897 1.751496 3 9 0 -6.953652 -0.906180 -1.480712 4 8 0 -0.769904 0.275566 -1.203623 5 7 0 -2.138753 1.986177 0.764005 6 7 0 1.556316 -1.068444 0.257634 7 7 0 -1.855262 2.696689 -0.349349 8 7 0 -3.726395 3.486124 0.631552 9 7 0 8.613576 0.928075 -1.745842 10 6 0 -1.497815 -0.216160 -0.101787 11 6 0 -0.873091 -1.582560 0.305068 12 6 0 -1.381780 0.793726 1.068049 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802274 -2.536238 -0.888875 15 6 0 0.489299 -1.405999 0.914280 16 6 0 -3.934333 -0.803312 0.467784 17 6 0 -3.417788 -0.208289 -1.772192 18 6 0 2.655891 -0.964232 1.077972 19 6 0 -5.274495 -0.973802 0.158907 20 6 0 -4.752355 -0.368201 -2.134182 21 6 0 -3.260884 2.458870 1.325312 22 6 0 2.411825 -1.233719 2.402342 23 6 0 -5.660370 -0.748565 -1.155954 24 6 0 3.943024 -0.572128 0.491622 25 6 0 -2.836155 3.584630 -0.383353 26 6 0 5.139552 -0.645101 1.221769 27 6 0 3.982854 -0.109181 -0.832851 28 6 0 6.342448 -0.258806 0.652506 29 6 0 5.180370 0.278273 -1.413957 30 6 0 6.367817 0.206424 -0.671257 31 6 0 7.605539 0.603984 -1.263522 32 1 0 -1.531101 -2.008903 1.069144 33 1 0 -0.331261 1.063731 1.198457 34 1 0 -1.765300 0.383506 2.000842 35 1 0 -0.133748 -2.135230 -1.652114 36 1 0 -1.794003 -2.674808 -1.327445 37 1 0 -0.424505 -3.511281 -0.570405 38 1 0 -0.985364 1.225233 -1.278087 39 1 0 -2.686363 0.082975 -2.517838 40 1 0 -5.988726 -1.269238 0.918735 41 1 0 -5.088817 -0.202957 -3.151954 42 1 0 -3.686964 2.035987 2.224026 43 1 0 3.095116 -1.209367 3.239906 44 1 0 -2.900663 4.328065 -1.165764 45 1 0 5.137207 -1.017614 2.241119 46 1 0 3.057384 -0.055837 -1.396118 47 1 0 7.264099 -0.319588 1.222231 48 1 0 5.204012 0.638169 -2.437614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545738 4.266735 6.301749 0.000000 5 N 4.998342 3.467995 6.048780 2.944741 0.000000 6 N 2.562173 5.332698 8.687217 3.058257 4.820857 7 N 5.869871 4.596386 6.344622 2.787404 1.350834 8 N 7.094531 4.644061 5.845441 4.734595 2.188148 9 N 9.345255 12.817093 15.677161 9.421755 11.091956 10 C 3.815810 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395710 3.814237 12 C 3.593746 2.916356 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952740 4.110525 6.391151 2.829551 4.997042 15 C 1.749197 4.155669 7.834751 2.983080 4.293728 16 C 5.234937 1.353564 3.594927 3.737806 3.330631 17 C 6.233198 3.618401 3.615846 2.751123 3.589416 18 C 2.536747 6.255107 9.944524 4.298703 5.638449 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557796 21 C 5.883931 3.515763 5.730084 4.167410 1.340777 22 C 1.712540 6.013663 10.143843 5.040270 5.810305 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623690 11.078774 5.079777 6.603570 25 C 7.016608 5.125289 6.190748 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453823 7.752864 27 C 4.966830 8.027376 10.984630 4.782700 6.664425 28 C 6.077177 9.994715 13.481691 7.369961 8.774004 29 C 6.285542 9.388290 12.191878 5.953992 7.824962 30 C 6.759533 10.294767 13.392335 7.157881 8.808475 31 C 8.184087 11.681120 14.638914 8.382094 10.048510 32 H 2.797450 2.361092 6.092768 3.311146 4.052532 33 H 3.241721 3.883387 7.410436 2.565852 2.075255 34 H 3.293170 2.292696 6.379929 3.357240 2.058589 35 H 4.400685 4.958845 6.931885 2.533333 5.181088 36 H 4.822419 3.918320 5.456511 3.125511 5.120332 37 H 3.893456 4.632055 7.088368 3.854929 5.911120 38 H 5.145223 4.566426 6.340697 0.976644 2.465661 39 H 6.426912 4.495215 4.501535 2.331752 3.833086 40 H 6.972802 2.577337 2.611558 5.841825 5.044201 41 H 8.346997 5.199734 2.600997 4.762141 5.369350 42 H 5.780643 3.092726 5.749146 4.832918 2.128638 43 H 2.449416 6.824766 11.106479 6.073578 6.613242 44 H 7.958328 6.126003 6.627461 4.578680 3.128731 45 H 4.435366 8.713591 12.651217 6.959348 8.009008 46 H 4.893292 7.393068 10.047441 3.846429 5.986300 47 H 6.780829 10.862115 14.484282 8.413333 9.692272 48 H 7.109439 9.856216 12.292659 6.110801 8.123035 6 7 8 9 10 6 N 0.000000 7 N 5.116983 0.000000 8 N 6.985052 2.255330 0.000000 9 N 7.602954 10.708630 12.824606 0.000000 10 C 3.191126 2.945123 4.383066 10.307881 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571674 2.419601 3.596771 10.384757 1.549791 13 C 4.631380 3.311417 4.125774 11.733304 1.531780 14 C 3.005304 5.365016 6.865204 10.069464 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152138 4.297594 12.858766 2.570172 17 C 5.440752 3.592334 4.418361 12.084939 2.544919 18 C 1.375819 5.982482 7.793493 6.859210 4.382318 19 C 6.832181 5.042021 4.744570 14.146509 3.860738 20 C 6.783101 4.579555 4.853628 13.434256 3.840023 21 C 6.065254 2.199277 1.324105 12.360345 3.507252 22 C 2.314948 6.420899 7.942944 7.768044 4.753038 23 C 7.360783 5.196079 4.986785 14.384180 4.326846 24 C 2.448970 6.709137 8.678075 5.391745 5.484667 25 C 6.430845 1.323535 1.353612 11.832582 4.039362 26 C 3.734749 7.909703 9.799000 4.832230 6.781624 27 C 2.827972 6.495405 8.631525 4.832498 5.530247 28 C 4.870163 8.771608 10.742744 3.509812 7.876579 29 C 4.212081 7.515467 9.685292 3.509885 6.823812 30 C 5.063464 8.597911 10.693309 2.592093 7.897534 31 C 6.457866 9.732517 11.845285 1.163531 9.213757 32 H 3.327937 4.925424 5.933475 10.929980 2.141522 33 H 2.999044 2.717505 4.209074 9.417930 2.165549 34 H 4.022446 3.298834 3.917536 11.047863 2.202771 35 H 2.764325 5.292282 7.051373 9.268674 2.819045 36 H 4.039496 5.460165 6.747510 11.021503 2.763135 37 H 3.252193 6.374545 7.830125 10.137872 3.497058 38 H 3.752270 1.945369 4.033807 9.614924 1.929741 39 H 5.198975 3.496365 4.752026 11.357763 2.709138 40 H 7.576611 5.867038 5.273906 15.005178 4.724270 41 H 7.518786 5.168986 5.457145 13.820707 4.711580 42 H 6.402826 3.227060 2.154165 12.972687 3.908190 43 H 3.358825 7.255775 8.682405 7.738200 5.766141 44 H 7.142341 2.102566 2.149662 12.019739 4.873399 45 H 4.093845 8.330738 10.071633 5.636196 7.082023 46 H 2.452238 5.727671 7.916855 5.653465 4.738230 47 H 5.836952 9.732961 11.645742 3.491018 8.861989 48 H 4.845882 7.644063 9.863205 3.491092 7.148458 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891949 3.854836 2.489372 0.000000 16 C 3.163054 3.070241 1.395389 3.827970 4.486771 17 C 3.560775 3.635428 1.395885 3.611165 4.890498 18 C 3.665164 4.403783 5.861125 4.277686 2.217222 19 C 4.445707 4.370804 2.449854 4.851785 5.829125 20 C 4.740601 4.792195 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402003 5.991535 5.400929 22 C 3.912917 4.503588 6.154381 4.781119 2.437235 23 C 5.074266 5.062725 2.795202 5.183455 6.522003 24 C 4.924504 5.527328 6.982494 5.318022 3.578016 25 C 5.570224 3.465677 4.006424 6.469718 6.135867 26 C 6.153945 6.679942 8.288187 6.583048 4.722115 27 C 5.200568 5.762635 6.971121 5.365743 4.115718 28 C 7.344184 7.806676 9.382509 7.655691 5.970254 29 C 6.562175 7.034761 8.236544 6.632437 5.501237 30 C 7.522262 7.964067 9.362697 7.679828 6.298477 31 C 8.895427 9.286772 10.656462 8.982911 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861092 4.219335 3.076713 35 H 2.163940 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225319 2.418202 2.703142 3.785984 3.728872 39 H 3.745766 3.881455 2.131143 3.614359 4.907270 40 H 5.161829 5.049957 3.426965 5.636668 6.479470 41 H 5.623757 5.704728 3.426533 5.379607 7.006921 42 H 4.969322 2.862406 3.711430 6.238336 5.568112 43 H 4.949668 5.363948 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798487 7.183214 6.978389 45 H 6.339648 6.866894 8.569952 6.883351 4.849164 46 H 4.546818 5.147820 6.111179 4.615912 3.708899 47 H 8.285538 8.718627 10.374656 8.627670 6.868263 48 H 7.027455 7.462341 8.476190 6.967850 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090585 6.840105 4.147091 4.710086 22 C 6.648420 7.243109 1.373371 8.011247 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880785 7.709656 1.467740 9.232264 9.085486 25 C 4.602658 4.080858 7.279436 5.197966 4.728858 26 C 9.106532 9.076491 2.508205 10.473304 10.449349 27 C 8.053281 7.460677 2.478545 9.350384 8.835408 28 C 10.292854 10.057033 3.777479 11.649387 11.439941 29 C 9.369557 8.619362 3.758526 10.646399 9.979764 30 C 10.413995 9.856070 4.267157 11.731391 11.230697 31 C 11.753577 11.064912 5.695692 13.054042 12.426614 32 H 2.755106 3.856811 4.315359 3.989105 4.830080 33 H 4.123331 4.468718 3.612510 5.446813 5.718652 34 H 2.909211 4.161337 4.713282 4.189207 5.156160 35 H 4.551090 3.809520 4.075131 5.572790 4.968532 36 H 3.362493 2.986335 5.339819 4.149276 3.837070 37 H 4.553002 4.616686 4.323592 5.522056 5.572668 38 H 3.982396 2.866323 4.858345 5.029647 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591186 7.109611 3.980427 5.090104 43 H 7.567212 8.278962 2.219678 8.921795 9.548360 44 H 5.483428 4.605831 7.994877 5.958156 5.140186 45 H 9.245728 9.484177 2.740928 10.617959 10.833671 46 H 7.274404 6.487875 2.665989 8.525314 7.850753 47 H 11.234236 11.094218 4.655315 12.600595 12.476499 48 H 9.696833 8.688770 4.628170 10.915104 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711884 8.834998 0.000000 24 C 7.859916 2.536360 9.745297 0.000000 25 C 2.089800 7.649698 5.229693 8.000093 0.000000 26 C 8.956154 3.029970 11.059050 1.403609 9.169457 27 C 7.982750 3.768182 9.669798 1.403615 7.768216 28 C 10.003120 4.411596 12.148170 2.425137 10.004586 29 C 9.138565 4.951273 10.892319 2.425992 8.732629 30 C 10.088196 5.212571 12.075770 2.799652 9.808581 31 C 11.323508 6.617430 13.335116 4.228214 10.894398 32 H 4.797788 4.233792 4.856993 5.688928 5.924569 33 H 3.247337 3.775200 6.101399 4.630892 3.889929 34 H 2.645798 4.497221 5.139895 5.981300 4.132591 35 H 6.304744 4.871476 5.719490 4.864048 6.452097 36 H 5.961838 5.803192 4.323033 6.375245 6.415447 37 H 6.876154 4.697796 5.948928 5.370460 7.496866 38 H 3.671177 5.579686 5.076069 5.536370 3.129334 39 H 4.554640 7.206481 3.375042 7.309910 4.103663 40 H 4.637372 8.530628 2.164082 9.965342 5.932468 41 H 5.520196 9.390010 2.146713 9.746080 5.204369 42 H 1.080769 6.922283 4.803366 8.247436 3.149698 43 H 7.584219 1.081200 9.807877 2.945859 8.443363 44 H 3.135141 8.478641 5.778257 8.578745 1.081214 45 H 9.135238 2.738686 11.322551 2.164548 9.573035 46 H 7.324646 4.028951 8.748531 2.148133 7.000892 47 H 10.886033 5.076698 13.148448 3.409854 10.946960 48 H 9.440817 5.892831 11.027261 3.411061 8.806015 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512711 8.386274 33 H 5.731531 4.910552 6.825361 6.149775 7.007742 34 H 7.024384 6.427584 8.244159 7.740431 8.562656 35 H 6.187680 4.660739 7.125543 5.841368 6.979669 36 H 7.661096 6.340280 8.715452 7.574303 8.680288 37 H 6.510423 5.573866 7.606955 6.818133 7.743846 38 H 6.874739 5.163535 7.721813 6.239510 7.448187 39 H 8.704005 6.881465 9.575349 7.946206 9.241389 40 H 11.149885 10.190496 12.375367 11.514554 12.545510 41 H 11.133035 9.363880 12.047856 10.426333 11.729276 42 H 9.279016 8.530672 10.407922 9.744439 10.622080 43 H 2.927625 4.311130 4.259504 5.312231 5.292659 44 H 9.750782 8.196511 10.477623 9.042429 10.155648 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322590 3.301124 0.000000 34 H 9.925589 2.578086 1.778482 0.000000 35 H 8.218934 3.061666 4.289302 4.727587 0.000000 36 H 9.955198 2.501237 4.743044 4.520133 1.775669 37 H 9.049720 2.483912 4.905945 4.855760 1.774302 38 H 8.613349 4.033232 2.566555 3.473929 3.486812 39 H 10.381137 4.310107 4.507686 4.621379 3.490810 40 H 13.895152 4.521078 6.126002 4.662600 6.452904 41 H 12.859393 5.808308 6.570001 6.159627 5.525930 42 H 11.905220 4.726799 3.641129 2.544267 6.711844 43 H 6.626691 5.172364 4.590702 5.262715 5.934193 44 H 11.147135 6.857673 4.779879 5.184206 7.047449 45 H 4.583094 6.842698 5.943339 7.047374 6.647503 46 H 4.597680 5.562929 4.412274 5.915289 3.817425 47 H 2.673675 8.957275 7.720338 9.090139 8.141656 48 H 2.673386 8.041524 6.636367 8.266563 6.066337 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821819 0.000000 39 H 3.133482 4.671956 2.394813 0.000000 40 H 4.961517 6.181007 6.006832 4.954202 0.000000 41 H 4.504961 6.274169 4.731746 2.501129 4.303173 42 H 6.195792 7.016029 4.496750 5.225010 4.233959 43 H 6.849212 5.674946 6.556665 8.261190 9.375905 44 H 7.091620 8.242643 3.648089 4.460361 6.723918 45 H 7.970108 6.712353 7.409524 9.223188 11.207069 46 H 5.513591 4.974480 4.242509 5.853900 9.416103 47 H 9.700367 8.515579 8.757380 10.637756 13.290271 48 H 7.821797 7.237722 6.324360 7.910290 11.839792 41 42 43 44 45 41 H 0.000000 42 H 5.989927 0.000000 43 H 10.432904 7.586893 0.000000 44 H 5.409541 4.166842 9.274829 0.000000 45 H 11.589670 9.337599 2.281333 10.236722 0.000000 46 H 8.334578 7.935200 4.777528 7.400674 4.298856 47 H 13.105023 11.246248 4.716263 11.429155 2.459480 48 H 10.351816 10.135790 6.332067 8.995482 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931335452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388738918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2621 2160. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001232 -0.000001740 -0.000001386 2 9 0.000000841 -0.000001191 0.000000991 3 9 -0.000000667 0.000000888 0.000002679 4 8 -0.000000557 0.000000791 0.000000576 5 7 0.000000526 -0.000000562 0.000002170 6 7 0.000000143 -0.000000172 -0.000001312 7 7 -0.000000307 0.000000188 0.000002706 8 7 0.000000260 -0.000000315 0.000003897 9 7 -0.000000835 0.000001222 -0.000003360 10 6 -0.000000008 0.000000075 0.000000585 11 6 0.000000203 -0.000000227 -0.000000561 12 6 0.000000463 -0.000000709 0.000001179 13 6 -0.000000146 0.000000266 0.000001146 14 6 -0.000000377 0.000000565 -0.000001244 15 6 0.000000464 -0.000000598 -0.000001199 16 6 0.000000266 -0.000000384 0.000001476 17 6 -0.000000876 0.000001114 0.000001390 18 6 0.000000521 -0.000000687 -0.000001826 19 6 0.000000032 -0.000000173 0.000001827 20 6 -0.000000981 0.000001330 0.000002010 21 6 0.000000591 -0.000000922 0.000003196 22 6 0.000001182 -0.000001550 -0.000001993 23 6 -0.000000498 0.000000700 0.000002112 24 6 0.000000169 -0.000000312 -0.000002194 25 6 -0.000000160 0.000000134 0.000003765 26 6 0.000000587 -0.000000776 -0.000002794 27 6 -0.000000380 0.000000570 -0.000001865 28 6 0.000000336 -0.000000403 -0.000003057 29 6 -0.000000739 0.000000981 -0.000002233 30 6 -0.000000376 0.000000456 -0.000002731 31 6 -0.000000419 0.000000939 -0.000003206 32 1 0.000000507 -0.000000733 -0.000000572 33 1 0.000000551 -0.000000816 0.000000870 34 1 0.000000932 -0.000001352 0.000001130 35 1 -0.000000730 0.000001070 -0.000001318 36 1 -0.000000600 0.000000834 -0.000000900 37 1 -0.000000219 0.000000349 -0.000002075 38 1 -0.000000604 0.000000792 0.000001291 39 1 -0.000001163 0.000001603 0.000001333 40 1 0.000000447 -0.000000674 0.000001996 41 1 -0.000001443 0.000001990 0.000002296 42 1 0.000000983 -0.000001554 0.000003176 43 1 0.000001527 -0.000002109 -0.000002199 44 1 -0.000000583 0.000000698 0.000004240 45 1 0.000001068 -0.000001447 -0.000003036 46 1 -0.000000631 0.000000944 -0.000001422 47 1 0.000000587 -0.000000751 -0.000003578 48 1 -0.000001120 0.000001658 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000036 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.55D-11 DEPred=-6.62D-11 R=-3.85D-01 Trust test=-3.85D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.31209742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71106 0.28894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 0.00000 2.50112 R13 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-0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D102 0.02246 0.00000 0.00000 0.00000 0.00000 0.02246 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D106 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 -0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 -0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 -0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.000673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633120 2.627137 2 9 0 -3.562616 -1.017890 1.751500 3 9 0 -6.953655 -0.906178 -1.480703 4 8 0 -0.769905 0.275557 -1.203629 5 7 0 -2.138746 1.986178 0.763997 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855256 2.696685 -0.349361 8 7 0 -3.726383 3.486130 0.631543 9 7 0 8.613570 0.928095 -1.745834 10 6 0 -1.497814 -0.216164 -0.101790 11 6 0 -0.873093 -1.582563 0.305069 12 6 0 -1.381775 0.793726 1.068043 13 6 0 -2.971744 -0.418642 -0.466323 14 6 0 -0.802277 -2.536245 -0.888872 15 6 0 0.489298 -1.406003 0.914280 16 6 0 -3.934333 -0.803308 0.467788 17 6 0 -3.417791 -0.208295 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274496 -0.973796 0.158914 20 6 0 -4.752358 -0.368206 -2.134179 21 6 0 -3.260874 2.458877 1.325304 22 6 0 2.411824 -1.233728 2.402342 23 6 0 -5.660373 -0.748564 -1.155948 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836145 3.584630 -0.383365 26 6 0 5.139552 -0.645119 1.221765 27 6 0 3.982849 -0.109160 -0.832842 28 6 0 6.342447 -0.258818 0.652503 29 6 0 5.180364 0.278300 -1.413946 30 6 0 6.367813 0.206434 -0.671252 31 6 0 7.605534 0.604000 -1.263516 32 1 0 -1.531104 -2.008904 1.069146 33 1 0 -0.331255 1.063728 1.198448 34 1 0 -1.765295 0.383509 2.000838 35 1 0 -0.133750 -2.135240 -1.652111 36 1 0 -1.794007 -2.674814 -1.327442 37 1 0 -0.424511 -3.511288 -0.570399 38 1 0 -0.985363 1.225224 -1.278096 39 1 0 -2.686365 0.082964 -2.517840 40 1 0 -5.988726 -1.269228 0.918743 41 1 0 -5.088821 -0.202966 -3.151951 42 1 0 -3.686952 2.035998 2.224022 43 1 0 3.095116 -1.209376 3.239905 44 1 0 -2.900653 4.328062 -1.165778 45 1 0 5.137209 -1.017649 2.241107 46 1 0 3.057376 -0.055803 -1.396104 47 1 0 7.264100 -0.319613 1.222223 48 1 0 5.204003 0.638213 -2.437598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545743 4.266735 6.301749 0.000000 5 N 4.998348 3.467995 6.048781 2.944741 0.000000 6 N 2.562173 5.332695 8.687217 3.058256 4.820850 7 N 5.869878 4.596386 6.344623 2.787404 1.350834 8 N 7.094537 4.644063 5.845446 4.734596 2.188148 9 N 9.345255 12.817087 15.677161 9.421752 11.091938 10 C 3.815814 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593752 2.916356 6.358587 2.409020 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826788 14 C 3.952737 4.110527 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834751 2.983081 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330631 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255104 9.944523 4.298704 5.638444 19 C 6.554624 2.338548 2.347870 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140083 4.557797 21 C 5.883936 3.515764 5.730088 4.167411 1.340777 22 C 1.712540 6.013661 10.143842 5.040274 5.810306 23 C 7.505853 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623686 11.078774 5.079776 6.603561 25 C 7.016615 5.125290 6.190751 3.986495 2.087547 26 C 4.702805 8.726242 12.394238 6.453825 7.752864 27 C 4.966829 8.027369 10.984629 4.782693 6.664402 28 C 6.077176 9.994712 13.481691 7.369962 8.774000 29 C 6.285541 9.388283 12.191877 5.953985 7.824938 30 C 6.759532 10.294762 13.392335 7.157878 8.808460 31 C 8.184087 11.681114 14.638914 8.382091 10.048494 32 H 2.797450 2.361092 6.092766 3.311146 4.052533 33 H 3.241729 3.883387 7.410436 2.565853 2.075255 34 H 3.293175 2.292695 6.379929 3.357240 2.058589 35 H 4.400683 4.958847 6.931889 2.533333 5.181088 36 H 4.822417 3.918324 5.456513 3.125509 5.120333 37 H 3.893451 4.632057 7.088369 3.854928 5.911120 38 H 5.145229 4.566425 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331751 3.833087 40 H 6.972801 2.577337 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762140 5.369352 42 H 5.780647 3.092728 5.749150 4.832919 2.128638 43 H 2.449417 6.824764 11.106479 6.073583 6.613244 44 H 7.958335 6.126003 6.627464 4.578681 3.128731 45 H 4.435366 8.713591 12.651217 6.959353 8.009017 46 H 4.893291 7.393059 10.047439 3.846417 5.986268 47 H 6.780830 10.862114 14.484283 8.413336 9.692273 48 H 7.109438 9.856207 12.292658 6.110791 8.123003 6 7 8 9 10 6 N 0.000000 7 N 5.116978 0.000000 8 N 6.985045 2.255330 0.000000 9 N 7.602955 10.708612 12.824582 0.000000 10 C 3.191124 2.945122 4.383068 10.307876 0.000000 11 C 2.483664 4.439019 5.825762 10.025287 1.556553 12 C 3.571668 2.419601 3.596771 10.384743 1.549791 13 C 4.631379 3.311418 4.125777 11.733301 1.531780 14 C 3.005307 5.365016 6.865207 10.069470 2.546771 15 C 1.297557 4.891397 6.464122 8.861604 2.529175 16 C 5.501061 4.152138 4.297597 12.858762 2.570172 17 C 5.440751 3.592335 4.418365 12.084938 2.544919 18 C 1.375819 5.982479 7.793489 6.859210 4.382317 19 C 6.832179 5.042022 4.744574 14.146506 3.860738 20 C 6.783101 4.579556 4.853633 13.434257 3.840023 21 C 6.065247 2.199277 1.324105 12.360324 3.507253 22 C 2.314948 6.420902 7.942945 7.768043 4.753040 23 C 7.360782 5.196079 4.986790 14.384179 4.326846 24 C 2.448970 6.709129 8.678065 5.391745 5.484664 25 C 6.430839 1.323535 1.353612 11.832560 4.039362 26 C 3.734748 7.909704 9.798999 4.832230 6.781624 27 C 2.827974 6.495381 8.631500 4.832498 5.530240 28 C 4.870163 8.771606 10.742738 3.509812 7.876578 29 C 4.212082 7.515442 9.685264 3.509885 6.823804 30 C 5.063464 8.597896 10.693291 2.592093 7.897529 31 C 6.457866 9.732500 11.845264 1.163531 9.213752 32 H 3.327937 4.925424 5.933477 10.929981 2.141521 33 H 2.999036 2.717506 4.209074 9.417914 2.165549 34 H 4.022440 3.298834 3.917536 11.047849 2.202770 35 H 2.764326 5.292281 7.051375 9.268680 2.819046 36 H 4.039498 5.460165 6.747514 11.021509 2.763135 37 H 3.252197 6.374544 7.830127 10.137883 3.497058 38 H 3.752268 1.945368 4.033808 9.614915 1.929741 39 H 5.198975 3.496367 4.752030 11.357763 2.709138 40 H 7.576610 5.867038 5.273909 15.005175 4.724270 41 H 7.518787 5.168988 5.457151 13.820709 4.711580 42 H 6.402819 3.227060 2.154165 12.972666 3.908192 43 H 3.358825 7.255779 8.682406 7.738199 5.766143 44 H 7.142336 2.102566 2.149661 12.019716 4.873400 45 H 4.093843 8.330749 10.071643 5.636196 7.082025 46 H 2.452241 5.727636 7.916819 5.653465 4.738219 47 H 5.836951 9.732964 11.645742 3.491018 8.861990 48 H 4.845884 7.644028 9.863166 3.491092 7.148448 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070241 1.395389 3.827972 4.486770 17 C 3.560774 3.635428 1.395885 3.611165 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740601 4.792196 2.440261 4.674860 6.151835 21 C 4.803709 2.523871 3.402005 5.991537 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527321 6.982493 5.318025 3.578016 25 C 5.570224 3.465678 4.006426 6.469719 6.135867 26 C 6.153944 6.679941 8.288188 6.583045 4.722114 27 C 5.200570 5.762617 6.971117 5.365754 4.115718 28 C 7.344183 7.806672 9.382509 7.655691 5.970253 29 C 6.562176 7.034742 8.236539 6.632448 5.501238 30 C 7.522262 7.964055 9.362694 7.679834 6.298477 31 C 8.895428 9.286759 10.656459 8.982917 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187908 2.617944 34 H 2.745378 1.088793 2.861092 4.219335 3.076711 35 H 2.163940 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225319 2.418202 2.703142 3.785983 3.728873 39 H 3.745765 3.881455 2.131143 3.614358 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623757 5.704729 3.426533 5.379607 7.006921 42 H 4.969323 2.862407 3.711433 6.238338 5.568111 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419493 4.448425 4.798488 7.183215 6.978389 45 H 6.339645 6.866900 8.569954 6.883343 4.849162 46 H 4.546820 5.147794 6.111172 4.615929 3.708901 47 H 8.285537 8.718627 10.374657 8.627667 6.868262 48 H 7.027457 7.462317 8.476184 6.967865 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439583 4.090588 6.840100 4.147094 4.710090 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370386 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709656 1.467740 9.232262 9.085486 25 C 4.602660 4.080862 7.279432 5.197968 4.728862 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053276 7.460674 2.478545 9.350380 8.835407 28 C 10.292852 10.057034 3.777479 11.649386 11.439942 29 C 9.369552 8.619360 3.758526 10.646395 9.979763 30 C 10.413991 9.856070 4.267157 11.731389 11.230698 31 C 11.753573 11.064912 5.695692 13.054039 12.426614 32 H 2.755105 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468719 3.612505 5.446813 5.718653 34 H 2.909210 4.161337 4.713277 4.189207 5.156160 35 H 4.551093 3.809522 4.075131 5.572794 4.968534 36 H 3.362497 2.986334 5.339819 4.149280 3.837070 37 H 4.553004 4.616686 4.323594 5.522057 5.572668 38 H 3.982396 2.866323 4.858345 5.029647 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347718 4.591190 7.109605 3.980431 5.090108 43 H 7.567211 8.278963 2.219678 8.921794 9.548361 44 H 5.483429 4.605834 7.994873 5.958158 5.140190 45 H 9.245728 9.484179 2.740928 10.617959 10.833672 46 H 7.274397 6.487871 2.665989 8.525308 7.850751 47 H 11.234236 11.094220 4.655314 12.600594 12.476501 48 H 9.696826 8.688766 4.628170 10.915099 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711888 8.834997 0.000000 24 C 7.859906 2.536360 9.745297 0.000000 25 C 2.089800 7.649700 5.229696 8.000084 0.000000 26 C 8.956152 3.029970 11.059050 1.403609 9.169458 27 C 7.982727 3.768180 9.669796 1.403615 7.768190 28 C 10.003115 4.411596 12.148170 2.425137 10.004582 29 C 9.138539 4.951271 10.892317 2.425992 8.732601 30 C 10.088179 5.212570 12.075769 2.799652 9.808564 31 C 11.323488 6.617430 13.335115 4.228214 10.894379 32 H 4.797789 4.233792 4.856991 5.688928 5.924570 33 H 3.247337 3.775202 6.101400 4.630882 3.889929 34 H 2.645798 4.497220 5.139894 5.981292 4.132591 35 H 6.304746 4.871475 5.719493 4.864051 6.452098 36 H 5.961841 5.803191 4.323036 6.375248 6.415448 37 H 6.876155 4.697794 5.948929 5.370465 7.496866 38 H 3.671177 5.579691 5.076068 5.536367 3.129334 39 H 4.554644 7.206483 3.375042 7.309910 4.103666 40 H 4.637374 8.530626 2.164082 9.965340 5.932469 41 H 5.520201 9.390012 2.146713 9.746081 5.204373 42 H 1.080769 6.922282 4.803371 8.247426 3.149698 43 H 7.584219 1.081200 9.807877 2.945858 8.443366 44 H 3.135141 8.478644 5.778260 8.578737 1.081214 45 H 9.135247 2.738687 11.322551 2.164548 9.573046 46 H 7.324613 4.028950 8.748528 2.148134 7.000855 47 H 10.886033 5.076698 13.148449 3.409854 10.946962 48 H 9.440783 5.892829 11.027258 3.411061 8.805976 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076459 7.512712 8.386274 33 H 5.731530 4.910529 6.825357 6.149752 7.007728 34 H 7.024382 6.427567 8.244154 7.740413 8.562644 35 H 6.187677 4.660750 7.125542 5.841379 6.979674 36 H 7.661093 6.340289 8.715452 7.574312 8.680292 37 H 6.510420 5.573882 7.606955 6.818149 7.743855 38 H 6.874742 5.163522 7.721813 6.239496 7.448181 39 H 8.704007 6.881464 9.575351 7.946204 9.241389 40 H 11.149884 10.190491 12.375365 11.514550 12.545506 41 H 11.133037 9.363880 12.047858 10.426334 11.729277 42 H 9.279013 8.530649 10.407916 9.744414 10.622063 43 H 2.927627 4.311127 4.259504 5.312228 5.292657 44 H 9.750784 8.196486 10.477620 9.042400 10.155631 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322575 3.301124 0.000000 34 H 9.925576 2.578087 1.778482 0.000000 35 H 8.218940 3.061666 4.289300 4.727587 0.000000 36 H 9.955204 2.501238 4.743044 4.520134 1.775669 37 H 9.049731 2.483911 4.905944 4.855760 1.774303 38 H 8.613342 4.033232 2.566556 3.473929 3.486811 39 H 10.381137 4.310105 4.507687 4.621379 3.490811 40 H 13.895149 4.521077 6.126002 4.662600 6.452907 41 H 12.859395 5.808306 6.570001 6.159627 5.525932 42 H 11.905200 4.726801 3.641128 2.544267 6.711846 43 H 6.626689 5.172364 4.590705 5.262715 5.934191 44 H 11.147115 6.857674 4.779879 5.184206 7.047450 45 H 4.583095 6.842695 5.943347 7.047379 6.647494 46 H 4.597680 5.562932 4.412241 5.915266 3.817445 47 H 2.673675 8.957274 7.720339 9.090138 8.141652 48 H 2.673386 8.041526 6.636337 8.266541 6.066353 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821818 0.000000 39 H 3.133479 4.671954 2.394813 0.000000 40 H 4.961521 6.181009 6.006832 4.954202 0.000000 41 H 4.504960 6.274169 4.731746 2.501129 4.303173 42 H 6.195796 7.016031 4.496750 5.225014 4.233962 43 H 6.849211 5.674944 6.556670 8.261192 9.375903 44 H 7.091621 8.242643 3.648089 4.460364 6.723919 45 H 7.970100 6.712342 7.409532 9.223191 11.207068 46 H 5.513606 4.974505 4.242487 5.853897 9.416097 47 H 9.700364 8.515575 8.757384 10.637759 13.290270 48 H 7.821811 7.237745 6.324340 7.910287 11.839786 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432905 7.586892 0.000000 44 H 5.409546 4.166842 9.274832 0.000000 45 H 11.589671 9.337606 2.281338 10.236734 0.000000 46 H 8.334577 7.935169 4.777525 7.400637 4.298856 47 H 13.105025 11.246247 4.716264 11.429158 2.459481 48 H 10.351816 10.135758 6.332064 8.995441 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932341335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389744886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2948. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3422 3131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2948. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001290 -0.000001723 -0.000001381 2 9 0.000000874 -0.000001200 0.000001056 3 9 -0.000000644 0.000000891 0.000002675 4 8 -0.000000539 0.000000796 0.000000616 5 7 0.000000298 -0.000000486 0.000002314 6 7 0.000000065 -0.000000200 -0.000001416 7 7 -0.000000152 0.000000214 0.000002606 8 7 0.000000231 -0.000000548 0.000004104 9 7 -0.000000792 0.000001215 -0.000003380 10 6 -0.000000064 0.000000059 0.000000545 11 6 0.000000186 -0.000000255 -0.000000594 12 6 0.000000488 -0.000000791 0.000001179 13 6 -0.000000184 0.000000265 0.000001208 14 6 -0.000000376 0.000000597 -0.000001245 15 6 0.000000435 -0.000000586 -0.000001185 16 6 0.000000231 -0.000000345 0.000001260 17 6 -0.000000815 0.000001112 0.000001474 18 6 0.000000598 -0.000000667 -0.000001810 19 6 0.000000054 -0.000000170 0.000001795 20 6 -0.000000983 0.000001333 0.000002004 21 6 0.000000547 -0.000000858 0.000003194 22 6 0.000001103 -0.000001574 -0.000001888 23 6 -0.000000533 0.000000665 0.000002226 24 6 0.000000239 -0.000000299 -0.000002198 25 6 -0.000000105 0.000000172 0.000003672 26 6 0.000000576 -0.000000756 -0.000002797 27 6 -0.000000348 0.000000559 -0.000001864 28 6 0.000000346 -0.000000325 -0.000003221 29 6 -0.000000554 0.000000971 -0.000002182 30 6 -0.000000280 0.000000483 -0.000002788 31 6 -0.000000716 0.000000859 -0.000003065 32 1 0.000000512 -0.000000731 -0.000000570 33 1 0.000000568 -0.000000805 0.000000867 34 1 0.000000946 -0.000001330 0.000001118 35 1 -0.000000745 0.000001056 -0.000001306 36 1 -0.000000585 0.000000834 -0.000000895 37 1 -0.000000217 0.000000349 -0.000002077 38 1 -0.000000603 0.000000806 0.000001282 39 1 -0.000001173 0.000001613 0.000001321 40 1 0.000000460 -0.000000674 0.000001978 41 1 -0.000001449 0.000001999 0.000002270 42 1 0.000001042 -0.000001521 0.000003069 43 1 0.000001524 -0.000002110 -0.000002197 44 1 -0.000000584 0.000000725 0.000004212 45 1 0.000001065 -0.000001427 -0.000003022 46 1 -0.000000663 0.000000928 -0.000001441 47 1 0.000000561 -0.000000740 -0.000003570 48 1 -0.000001133 0.000001622 -0.000001953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004212 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000022 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -2.68D-11 DEPred=-8.00D-12 R= 3.35D+00 Trust test= 3.35D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.18379461D-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= 1.21173834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07534 0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 -0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34133 D8 3.00614 -0.00000 0.00000 -0.00000 -0.00000 3.00613 D9 0.01314 -0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.878977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633097 2.627139 2 9 0 -3.562619 -1.017901 1.751493 3 9 0 -6.953647 -0.906185 -1.480722 4 8 0 -0.769903 0.275578 -1.203615 5 7 0 -2.138762 1.986177 0.764016 6 7 0 1.556319 -1.068442 0.257633 7 7 0 -1.855270 2.696695 -0.349335 8 7 0 -3.726414 3.486113 0.631559 9 7 0 8.613584 0.928050 -1.745850 10 6 0 -1.497815 -0.216155 -0.101783 11 6 0 -0.873089 -1.582554 0.305068 12 6 0 -1.381785 0.793728 1.068057 13 6 0 -2.971742 -0.418636 -0.466324 14 6 0 -0.802271 -2.536229 -0.888878 15 6 0 0.489301 -1.405992 0.914280 16 6 0 -3.934333 -0.803313 0.467781 17 6 0 -3.417785 -0.208282 -1.772193 18 6 0 2.655894 -0.964227 1.077971 19 6 0 -5.274494 -0.973806 0.158901 20 6 0 -4.752350 -0.368197 -2.134186 21 6 0 -3.260900 2.458860 1.325317 22 6 0 2.411825 -1.233708 2.402343 23 6 0 -5.660367 -0.748567 -1.155961 24 6 0 3.943027 -0.572128 0.491621 25 6 0 -2.836168 3.584629 -0.383341 26 6 0 5.139553 -0.645089 1.221772 27 6 0 3.982861 -0.109200 -0.832858 28 6 0 6.342450 -0.258800 0.652507 29 6 0 5.180378 0.278249 -1.413966 30 6 0 6.367823 0.206412 -0.671262 31 6 0 7.605546 0.603965 -1.263530 32 1 0 -1.531099 -2.008901 1.069143 33 1 0 -0.331267 1.063736 1.198465 34 1 0 -1.765304 0.383504 2.000848 35 1 0 -0.133747 -2.135217 -1.652116 36 1 0 -1.794000 -2.674800 -1.327448 37 1 0 -0.424500 -3.511272 -0.570412 38 1 0 -0.985366 1.225244 -1.278077 39 1 0 -2.686359 0.082986 -2.517836 40 1 0 -5.988725 -1.269247 0.918725 41 1 0 -5.088810 -0.202952 -3.151958 42 1 0 -3.686981 2.035970 2.224028 43 1 0 3.095115 -1.209354 3.239908 44 1 0 -2.900678 4.328067 -1.165750 45 1 0 5.137206 -1.017586 2.241127 46 1 0 3.057392 -0.055864 -1.396128 47 1 0 7.264100 -0.319572 1.222235 48 1 0 5.204022 0.638131 -2.437629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545732 4.266734 6.301749 0.000000 5 N 4.998334 3.467992 6.048779 2.944740 0.000000 6 N 2.562173 5.332701 8.687217 3.058259 4.820866 7 N 5.869863 4.596384 6.344622 2.787404 1.350834 8 N 7.094524 4.644053 5.845429 4.734592 2.188148 9 N 9.345256 12.817101 15.677162 9.421761 11.091980 10 C 3.815806 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105567 6.373359 2.395710 3.814237 12 C 3.593739 2.916355 6.358587 2.409019 1.444781 13 C 4.998339 2.372123 4.137907 2.423556 2.826786 14 C 3.952744 4.110523 6.391146 2.829552 4.997041 15 C 1.749197 4.155670 7.834750 2.983078 4.293729 16 C 5.234937 1.353564 3.594927 3.737805 3.330629 17 C 6.233195 3.618400 3.615847 2.751123 3.589416 18 C 2.536747 6.255111 9.944524 4.298702 5.638455 19 C 6.554625 2.338549 2.347869 4.869163 4.354363 20 C 7.394287 4.115346 2.358422 4.140084 4.557795 21 C 5.883924 3.515755 5.730076 4.167408 1.340777 22 C 1.712540 6.013665 10.143843 5.040265 5.810303 23 C 7.505852 3.595327 1.342716 4.996777 4.854568 24 C 3.975754 7.623695 11.078774 5.079778 6.603581 25 C 7.016600 5.125284 6.190742 3.986492 2.087547 26 C 4.702805 8.726247 12.394238 6.453821 7.752869 27 C 4.966830 8.027383 10.984631 4.782706 6.664449 28 C 6.077177 9.994719 13.481690 7.369960 8.774014 29 C 6.285543 9.388298 12.191879 5.953998 7.824988 30 C 6.759533 10.294773 13.392336 7.157885 8.808494 31 C 8.184088 11.681127 14.638915 8.382098 10.048532 32 H 2.797451 2.361092 6.092768 3.311147 4.052531 33 H 3.241713 3.883387 7.410435 2.565850 2.075255 34 H 3.293163 2.292696 6.379932 3.357240 2.058589 35 H 4.400689 4.958842 6.931878 2.533334 5.181088 36 H 4.822422 3.918316 5.456505 3.125515 5.120331 37 H 3.893463 4.632055 7.088364 3.854930 5.911120 38 H 5.145215 4.566424 6.340697 0.976644 2.465661 39 H 6.426909 4.495215 4.501535 2.331753 3.833086 40 H 6.972803 2.577337 2.611558 5.841825 5.044199 41 H 8.346995 5.199734 2.600997 4.762141 5.369350 42 H 5.780637 3.092715 5.749135 4.832914 2.128637 43 H 2.449416 6.824768 11.106479 6.073572 6.613239 44 H 7.958320 6.125997 6.627455 4.578679 3.128731 45 H 4.435366 8.713593 12.651218 6.959344 8.009005 46 H 4.893293 7.393076 10.047442 3.846440 5.986332 47 H 6.780830 10.862118 14.484282 8.413332 9.692278 48 H 7.109439 9.856225 12.292660 6.110811 8.123068 6 7 8 9 10 6 N 0.000000 7 N 5.116992 0.000000 8 N 6.985060 2.255330 0.000000 9 N 7.602954 10.708654 12.824637 0.000000 10 C 3.191130 2.945122 4.383062 10.307888 0.000000 11 C 2.483664 4.439020 5.825757 10.025287 1.556554 12 C 3.571683 2.419601 3.596770 10.384773 1.549791 13 C 4.631382 3.311417 4.125765 11.733309 1.531780 14 C 3.005302 5.365017 6.865198 10.069457 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501065 4.152137 4.297584 12.858772 2.570171 17 C 5.440752 3.592335 4.418352 12.084940 2.544919 18 C 1.375819 5.982487 7.793501 6.859210 4.382320 19 C 6.832182 5.042021 4.744559 14.146514 3.860738 20 C 6.783100 4.579555 4.853617 13.434257 3.840023 21 C 6.065262 2.199277 1.324105 12.360373 3.507248 22 C 2.314948 6.420895 7.942945 7.768045 4.753036 23 C 7.360783 5.196079 4.986774 14.384182 4.326845 24 C 2.448970 6.709147 8.678090 5.391745 5.484670 25 C 6.430852 1.323535 1.353612 11.832611 4.039359 26 C 3.734750 7.909706 9.799008 4.832230 6.781625 27 C 2.827971 6.495430 8.631553 4.832498 5.530255 28 C 4.870164 8.771616 10.742758 3.509812 7.876581 29 C 4.212080 7.515495 9.685324 3.509885 6.823820 30 C 5.063464 8.597930 10.693334 2.592093 7.897539 31 C 6.457866 9.732539 11.845314 1.163531 9.213763 32 H 3.327937 4.925423 5.933470 10.929980 2.141522 33 H 2.999055 2.717503 4.209076 9.417949 2.165549 34 H 4.022453 3.298834 3.917536 11.047878 2.202771 35 H 2.764323 5.292282 7.051368 9.268668 2.819045 36 H 4.039494 5.460166 6.747502 11.021498 2.763135 37 H 3.252187 6.374545 7.830119 10.137860 3.497058 38 H 3.752275 1.945369 4.033805 9.614935 1.929741 39 H 5.198974 3.496366 4.752018 11.357764 2.709139 40 H 7.576613 5.867037 5.273895 15.005183 4.724269 41 H 7.518785 5.168987 5.457135 13.820706 4.711580 42 H 6.402834 3.227060 2.154165 12.972715 3.908185 43 H 3.358825 7.255769 8.682405 7.738202 5.766138 44 H 7.142349 2.102566 2.149662 12.019769 4.873397 45 H 4.093847 8.330732 10.071633 5.636195 7.082021 46 H 2.452236 5.727705 7.916890 5.653465 4.738241 47 H 5.836953 9.732964 11.645752 3.491017 8.861990 48 H 4.845881 7.644099 9.863245 3.491093 7.148468 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060940 0.000000 15 C 1.502804 2.891950 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827967 4.486772 17 C 3.560774 3.635428 1.395885 3.611162 4.890497 18 C 3.665164 4.403788 5.861126 4.277685 2.217223 19 C 4.445706 4.370804 2.449854 4.851781 5.829126 20 C 4.740600 4.792195 2.440261 4.674856 6.151834 21 C 4.803705 2.523870 3.401996 5.991530 5.400930 22 C 3.912917 4.503587 6.154380 4.781121 2.437235 23 C 5.074265 5.062726 2.795202 5.183451 6.522002 24 C 4.924504 5.527338 6.982496 5.318019 3.578016 25 C 5.570222 3.465677 4.006419 6.469715 6.135867 26 C 6.153946 6.679945 8.288188 6.583049 4.722115 27 C 5.200567 5.762654 6.971126 5.365734 4.115717 28 C 7.344185 7.806683 9.382511 7.655691 5.970254 29 C 6.562174 7.034780 8.236549 6.632428 5.501236 30 C 7.522262 7.964081 9.362700 7.679823 6.298477 31 C 8.895427 9.286787 10.656466 8.982905 7.708679 32 H 1.094787 2.806603 2.638570 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187911 2.617948 34 H 2.745379 1.088793 2.861094 4.219335 3.076714 35 H 2.163940 4.187560 3.522353 1.090994 2.739771 36 H 2.169375 4.235452 2.686799 1.093194 3.442191 37 H 2.165098 4.704678 4.007951 1.093088 2.733412 38 H 3.225320 2.418201 2.703142 3.785985 3.728870 39 H 3.745766 3.881455 2.131143 3.614357 4.907269 40 H 5.161828 5.049957 3.426965 5.636664 6.479471 41 H 5.623756 5.704729 3.426533 5.379603 7.006919 42 H 4.969317 2.862406 3.711422 6.238328 5.568113 43 H 4.949667 5.363945 7.153191 5.830702 3.498211 44 H 6.419491 4.448424 4.798482 7.183211 6.978389 45 H 6.339650 6.866891 8.569952 6.883357 4.849166 46 H 4.546816 5.147844 6.111186 4.615898 3.708898 47 H 8.285539 8.718631 10.374657 8.627671 6.868264 48 H 7.027454 7.462365 8.476197 6.967836 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620371 6.751626 0.000000 19 C 1.385823 2.786129 7.983472 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439572 4.090578 6.840113 4.147082 4.710079 22 C 6.648421 7.243107 1.373371 8.011247 8.523767 23 C 2.370385 2.387640 8.613777 1.388701 1.387840 24 C 7.880788 7.709656 1.467740 9.232266 9.085485 25 C 4.602653 4.080853 7.279441 5.197960 4.728853 26 C 9.106533 9.076489 2.508205 10.473305 10.449348 27 C 8.053286 7.460678 2.478545 9.350387 8.835408 28 C 10.292856 10.057033 3.777479 11.649389 11.439939 29 C 9.369563 8.619364 3.758526 10.646403 9.979764 30 C 10.413999 9.856071 4.267157 11.731395 11.230697 31 C 11.753582 11.064913 5.695693 13.054045 12.426614 32 H 2.755107 3.856812 4.315359 3.989106 4.830081 33 H 4.123331 4.468717 3.612517 5.446813 5.718651 34 H 2.909213 4.161339 4.713287 4.189209 5.156162 35 H 4.551086 3.809514 4.075131 5.572785 4.968525 36 H 3.362489 2.986333 5.339818 4.149270 3.837066 37 H 4.553001 4.616684 4.323590 5.522053 5.572665 38 H 3.982395 2.866323 4.858345 5.029647 4.178773 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651464 1.083857 3.414789 41 H 3.846526 2.167050 8.857329 3.404479 1.084606 42 H 3.347703 4.591178 7.109619 3.980415 5.090094 43 H 7.567212 8.278959 2.219678 8.921796 9.548358 44 H 5.483423 4.605826 7.994882 5.958151 5.140180 45 H 9.245728 9.484175 2.740929 10.617960 10.833669 46 H 7.274411 6.487878 2.665988 8.525318 7.850754 47 H 11.234238 11.094216 4.655315 12.600596 12.476497 48 H 9.696839 8.688772 4.628169 10.915109 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711876 8.834997 0.000000 24 C 7.859930 2.536361 9.745298 0.000000 25 C 2.089800 7.649696 5.229687 8.000105 0.000000 26 C 8.956162 3.029970 11.059050 1.403609 9.169462 27 C 7.982777 3.768182 9.669800 1.403615 7.768243 28 C 10.003134 4.411596 12.148170 2.425137 10.004597 29 C 9.138594 4.951274 10.892321 2.425993 8.732660 30 C 10.088218 5.212572 12.075771 2.799653 9.808603 31 C 11.323533 6.617431 13.335117 4.228214 10.894424 32 H 4.797783 4.233792 4.856993 5.688928 5.924567 33 H 3.247339 3.775199 6.101399 4.630904 3.889928 34 H 2.645799 4.497220 5.139897 5.981308 4.132591 35 H 6.304740 4.871478 5.719484 4.864046 6.452094 36 H 5.961831 5.803194 4.323028 6.375243 6.415443 37 H 6.876150 4.697798 5.948925 5.370453 7.496863 38 H 3.671175 5.579681 5.076069 5.536374 3.129332 39 H 4.554636 7.206478 3.375042 7.309909 4.103659 40 H 4.637363 8.530629 2.164082 9.965345 5.932462 41 H 5.520190 9.390008 2.146713 9.746078 5.204364 42 H 1.080769 6.922285 4.803355 8.247450 3.149698 43 H 7.584219 1.081200 9.807877 2.945860 8.443360 44 H 3.135141 8.478638 5.778251 8.578758 1.081214 45 H 9.135238 2.738686 11.322551 2.164548 9.573031 46 H 7.324678 4.028952 8.748533 2.148133 7.000927 47 H 10.886043 5.076698 13.148448 3.409854 10.946966 48 H 9.440854 5.892832 11.027263 3.411061 8.806055 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810351 6.134348 8.076461 7.512710 8.386273 33 H 5.731536 4.910576 6.825370 6.149798 7.007759 34 H 7.024387 6.427601 8.244165 7.740448 8.562668 35 H 6.187683 4.660729 7.125543 5.841358 6.979664 36 H 7.661098 6.340272 8.715452 7.574295 8.680283 37 H 6.510423 5.573850 7.606952 6.818116 7.743835 38 H 6.874738 5.163549 7.721815 6.239524 7.448196 39 H 8.704003 6.881466 9.575348 7.946207 9.241389 40 H 11.149888 10.190500 12.375369 11.514559 12.545514 41 H 11.133032 9.363879 12.047854 10.426331 11.729274 42 H 9.279025 8.530697 10.407936 9.744467 10.622103 43 H 2.927625 4.311131 4.259505 5.312233 5.292660 44 H 9.750787 8.196539 10.477634 9.042461 10.155671 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322608 3.301124 0.000000 34 H 9.925603 2.578086 1.778482 0.000000 35 H 8.218928 3.061666 4.289305 4.727588 0.000000 36 H 9.955193 2.501237 4.743045 4.520133 1.775669 37 H 9.049708 2.483912 4.905947 4.855761 1.774302 38 H 8.613360 4.033232 2.566553 3.473929 3.486812 39 H 10.381137 4.310109 4.507685 4.621381 3.490805 40 H 13.895157 4.521078 6.126002 4.662603 6.452899 41 H 12.859391 5.808309 6.570000 6.159629 5.525923 42 H 11.905245 4.726793 3.641131 2.544267 6.711838 43 H 6.626693 5.172364 4.590699 5.262712 5.934195 44 H 11.147162 6.857671 4.779878 5.184206 7.047446 45 H 4.583094 6.842700 5.943336 7.047371 6.647510 46 H 4.597680 5.562927 4.412304 5.915310 3.817408 47 H 2.673675 8.957276 7.720343 9.090142 8.141659 48 H 2.673386 8.041522 6.636395 8.266584 6.066322 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983299 4.821820 0.000000 39 H 3.133483 4.671955 2.394814 0.000000 40 H 4.961511 6.181004 6.006832 4.954202 0.000000 41 H 4.504957 6.274165 4.731747 2.501128 4.303173 42 H 6.195782 7.016023 4.496748 5.225004 4.233946 43 H 6.849213 5.674949 6.556659 8.261186 9.375907 44 H 7.091617 8.242640 3.648088 4.460356 6.723912 45 H 7.970113 6.712361 7.409519 9.223186 11.207071 46 H 5.513578 4.974456 4.242530 5.853903 9.416107 47 H 9.700369 8.515579 8.757380 10.637754 13.290274 48 H 7.821785 7.237699 6.324380 7.910292 11.839797 41 42 43 44 45 41 H 0.000000 42 H 5.989918 0.000000 43 H 10.432901 7.586895 0.000000 44 H 5.409536 4.166842 9.274825 0.000000 45 H 11.589668 9.337600 2.281331 10.236718 0.000000 46 H 8.334577 7.935230 4.777530 7.400711 4.298856 47 H 13.105020 11.246259 4.716264 11.429161 2.459480 48 H 10.351815 10.135824 6.332070 8.995524 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932054717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389457823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1354. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001130 -0.000001734 -0.000001511 2 9 0.000000772 -0.000001208 0.000001006 3 9 -0.000000629 0.000000879 0.000002706 4 8 -0.000000524 0.000000691 0.000000448 5 7 0.000000697 -0.000000716 0.000002193 6 7 0.000000174 -0.000000090 -0.000001322 7 7 -0.000000358 0.000000245 0.000002745 8 7 0.000000366 -0.000000155 0.000003847 9 7 -0.000000774 0.000001259 -0.000003414 10 6 0.000000120 -0.000000015 0.000000710 11 6 0.000000203 -0.000000125 -0.000000595 12 6 0.000000565 -0.000000630 0.000001251 13 6 -0.000000097 0.000000303 0.000000936 14 6 -0.000000371 0.000000460 -0.000001291 15 6 0.000000481 -0.000000666 -0.000000968 16 6 0.000000112 -0.000000459 0.000001670 17 6 -0.000000971 0.000001115 0.000001286 18 6 0.000000371 -0.000000778 -0.000001908 19 6 0.000000084 -0.000000175 0.000001878 20 6 -0.000001031 0.000001309 0.000002092 21 6 0.000000579 -0.000000995 0.000003123 22 6 0.000001226 -0.000001557 -0.000001895 23 6 -0.000000460 0.000000768 0.000001955 24 6 0.000000258 -0.000000283 -0.000002161 25 6 -0.000000386 0.000000153 0.000003817 26 6 0.000000754 -0.000000764 -0.000002765 27 6 -0.000000365 0.000000663 -0.000002114 28 6 0.000000276 -0.000000412 -0.000003064 29 6 -0.000000625 0.000000945 -0.000002100 30 6 -0.000000216 0.000000570 -0.000002929 31 6 -0.000000826 0.000000774 -0.000002972 32 1 0.000000537 -0.000000720 -0.000000578 33 1 0.000000518 -0.000000800 0.000000901 34 1 0.000000895 -0.000001389 0.000001085 35 1 -0.000000719 0.000001093 -0.000001320 36 1 -0.000000587 0.000000841 -0.000000880 37 1 -0.000000234 0.000000383 -0.000002068 38 1 -0.000000624 0.000000836 0.000001318 39 1 -0.000001123 0.000001594 0.000001376 40 1 0.000000443 -0.000000681 0.000002017 41 1 -0.000001451 0.000001992 0.000002281 42 1 0.000000962 -0.000001506 0.000003174 43 1 0.000001573 -0.000002092 -0.000002205 44 1 -0.000000570 0.000000699 0.000004230 45 1 0.000001051 -0.000001464 -0.000003025 46 1 -0.000000610 0.000000947 -0.000001413 47 1 0.000000569 -0.000000766 -0.000003553 48 1 -0.000001169 0.000001663 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001458 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 0.000000062 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= 3.09D-11 DEPred=-2.88D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.86017122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17162 0.82838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 -0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.035775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633118 2.627137 2 9 0 -3.562616 -1.017891 1.751499 3 9 0 -6.953654 -0.906178 -1.480706 4 8 0 -0.769904 0.275560 -1.203626 5 7 0 -2.138748 1.986177 0.764000 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855258 2.696686 -0.349357 8 7 0 -3.726388 3.486127 0.631545 9 7 0 8.613572 0.928089 -1.745836 10 6 0 -1.497814 -0.216163 -0.101789 11 6 0 -0.873092 -1.582562 0.305069 12 6 0 -1.381776 0.793726 1.068045 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802277 -2.536243 -0.888873 15 6 0 0.489298 -1.406002 0.914280 16 6 0 -3.934333 -0.803308 0.467787 17 6 0 -3.417789 -0.208293 -1.772192 18 6 0 2.655890 -0.964235 1.077972 19 6 0 -5.274496 -0.973797 0.158912 20 6 0 -4.752356 -0.368204 -2.134180 21 6 0 -3.260877 2.458874 1.325307 22 6 0 2.411825 -1.233725 2.402342 23 6 0 -5.660372 -0.748564 -1.155950 24 6 0 3.943022 -0.572128 0.491623 25 6 0 -2.836149 3.584629 -0.383361 26 6 0 5.139552 -0.645113 1.221766 27 6 0 3.982850 -0.109167 -0.832845 28 6 0 6.342447 -0.258814 0.652504 29 6 0 5.180366 0.278292 -1.413949 30 6 0 6.367814 0.206431 -0.671254 31 6 0 7.605536 0.603995 -1.263518 32 1 0 -1.531103 -2.008903 1.069146 33 1 0 -0.331257 1.063729 1.198451 34 1 0 -1.765296 0.383508 2.000839 35 1 0 -0.133750 -2.135237 -1.652112 36 1 0 -1.794006 -2.674812 -1.327443 37 1 0 -0.424510 -3.511286 -0.570401 38 1 0 -0.985364 1.225227 -1.278093 39 1 0 -2.686364 0.082968 -2.517839 40 1 0 -5.988726 -1.269230 0.918741 41 1 0 -5.088819 -0.202963 -3.151952 42 1 0 -3.686956 2.035994 2.224023 43 1 0 3.095116 -1.209374 3.239906 44 1 0 -2.900657 4.328062 -1.165774 45 1 0 5.137209 -1.017638 2.241111 46 1 0 3.057378 -0.055814 -1.396108 47 1 0 7.264100 -0.319605 1.222226 48 1 0 5.204005 0.638199 -2.437603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545741 4.266735 6.301749 0.000000 5 N 4.998346 3.467994 6.048780 2.944740 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820852 7 N 5.869876 4.596385 6.344622 2.787403 1.350834 8 N 7.094535 4.644060 5.845442 4.734595 2.188148 9 N 9.345255 12.817088 15.677160 9.421752 11.091943 10 C 3.815813 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593750 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110527 6.391152 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330631 17 C 6.233199 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255105 9.944523 4.298703 5.638446 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557796 21 C 5.883934 3.515762 5.730085 4.167410 1.340777 22 C 1.712540 6.013661 10.143842 5.040273 5.810305 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623687 11.078774 5.079776 6.603563 25 C 7.016612 5.125288 6.190748 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453824 7.752864 27 C 4.966829 8.027371 10.984629 4.782695 6.664409 28 C 6.077177 9.994712 13.481690 7.369961 8.774001 29 C 6.285542 9.388285 12.191877 5.953986 7.824945 30 C 6.759532 10.294763 13.392334 7.157878 8.808465 31 C 8.184087 11.681115 14.638914 8.382091 10.048498 32 H 2.797450 2.361092 6.092766 3.311147 4.052532 33 H 3.241726 3.883387 7.410436 2.565852 2.075255 34 H 3.293173 2.292695 6.379930 3.357240 2.058589 35 H 4.400684 4.958846 6.931887 2.533333 5.181088 36 H 4.822418 3.918323 5.456512 3.125510 5.120332 37 H 3.893453 4.632057 7.088368 3.854929 5.911120 38 H 5.145227 4.566425 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833087 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369351 42 H 5.780646 3.092725 5.749148 4.832918 2.128638 43 H 2.449417 6.824765 11.106479 6.073581 6.613243 44 H 7.958333 6.126001 6.627461 4.578680 3.128731 45 H 4.435366 8.713591 12.651217 6.959351 8.009014 46 H 4.893292 7.393061 10.047440 3.846420 5.986278 47 H 6.780830 10.862114 14.484282 8.413335 9.692273 48 H 7.109438 9.856210 12.292658 6.110794 8.123012 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985047 2.255330 0.000000 9 N 7.602955 10.708617 12.824590 0.000000 10 C 3.191124 2.945122 4.383066 10.307877 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571670 2.419601 3.596771 10.384747 1.549791 13 C 4.631379 3.311417 4.125774 11.733301 1.531780 14 C 3.005306 5.365016 6.865205 10.069468 2.546771 15 C 1.297557 4.891397 6.464122 8.861604 2.529175 16 C 5.501062 4.152137 4.297594 12.858763 2.570172 17 C 5.440751 3.592335 4.418362 12.084938 2.544919 18 C 1.375819 5.982480 7.793490 6.859209 4.382317 19 C 6.832180 5.042021 4.744570 14.146507 3.860738 20 C 6.783100 4.579555 4.853629 13.434256 3.840023 21 C 6.065249 2.199277 1.324105 12.360330 3.507252 22 C 2.314948 6.420901 7.942945 7.768043 4.753039 23 C 7.360782 5.196078 4.986786 14.384179 4.326846 24 C 2.448970 6.709132 8.678068 5.391745 5.484665 25 C 6.430841 1.323535 1.353612 11.832567 4.039361 26 C 3.734748 7.909704 9.799000 4.832230 6.781624 27 C 2.827973 6.495389 8.631508 4.832498 5.530242 28 C 4.870163 8.771606 10.742740 3.509812 7.876578 29 C 4.212082 7.515450 9.685273 3.509885 6.823806 30 C 5.063464 8.597901 10.693297 2.592093 7.897530 31 C 6.457866 9.732505 11.845271 1.163531 9.213753 32 H 3.327937 4.925424 5.933475 10.929981 2.141521 33 H 2.999038 2.717505 4.209074 9.417918 2.165549 34 H 4.022441 3.298834 3.917536 11.047853 2.202771 35 H 2.764326 5.292281 7.051374 9.268678 2.819046 36 H 4.039497 5.460164 6.747511 11.021507 2.763135 37 H 3.252196 6.374544 7.830125 10.137880 3.497058 38 H 3.752269 1.945368 4.033807 9.614917 1.929741 39 H 5.198974 3.496366 4.752028 11.357763 2.709138 40 H 7.576610 5.867037 5.273905 15.005175 4.724270 41 H 7.518786 5.168987 5.457148 13.820708 4.711580 42 H 6.402821 3.227060 2.154165 12.972672 3.908191 43 H 3.358825 7.255777 8.682406 7.738199 5.766142 44 H 7.142337 2.102566 2.149661 12.019724 4.873399 45 H 4.093844 8.330745 10.071641 5.636196 7.082024 46 H 2.452240 5.727647 7.916830 5.653465 4.738222 47 H 5.836952 9.732963 11.645742 3.491018 8.861989 48 H 4.845883 7.644039 9.863178 3.491092 7.148450 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486770 17 C 3.560774 3.635428 1.395885 3.611165 4.890498 18 C 3.665164 4.403779 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851786 5.829125 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402003 5.991536 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527323 6.982493 5.318024 3.578016 25 C 5.570224 3.465677 4.006424 6.469718 6.135867 26 C 6.153945 6.679941 8.288187 6.583046 4.722114 27 C 5.200569 5.762622 6.971118 5.365751 4.115718 28 C 7.344184 7.806673 9.382509 7.655691 5.970253 29 C 6.562176 7.034748 8.236540 6.632445 5.501238 30 C 7.522262 7.964058 9.362694 7.679832 6.298477 31 C 8.895427 9.286762 10.656460 8.982915 7.708679 32 H 1.094787 2.806605 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088794 2.861093 4.219335 3.076711 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225319 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881455 2.131143 3.614358 4.907271 40 H 5.161829 5.049957 3.426965 5.636670 6.479469 41 H 5.623757 5.704729 3.426533 5.379607 7.006921 42 H 4.969322 2.862406 3.711431 6.238336 5.568111 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339646 6.866898 8.569953 6.883345 4.849163 46 H 4.546819 5.147802 6.111174 4.615924 3.708900 47 H 8.285538 8.718626 10.374656 8.627668 6.868262 48 H 7.027457 7.462324 8.476185 6.967860 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090587 6.840102 4.147091 4.710088 22 C 6.648419 7.243110 1.373371 8.011246 8.523770 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232263 9.085485 25 C 4.602658 4.080859 7.279433 5.197965 4.728859 26 C 9.106531 9.076491 2.508205 10.473303 10.449350 27 C 8.053277 7.460675 2.478545 9.350381 8.835407 28 C 10.292853 10.057034 3.777479 11.649386 11.439941 29 C 9.369553 8.619360 3.758526 10.646396 9.979762 30 C 10.413992 9.856069 4.267157 11.731389 11.230697 31 C 11.753573 11.064911 5.695692 13.054039 12.426613 32 H 2.755105 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612506 5.446813 5.718652 34 H 2.909211 4.161338 4.713278 4.189207 5.156160 35 H 4.551092 3.809521 4.075131 5.572792 4.968533 36 H 3.362496 2.986334 5.339819 4.149278 3.837070 37 H 4.553003 4.616686 4.323594 5.522057 5.572668 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591188 7.109607 3.980428 5.090106 43 H 7.567211 8.278962 2.219678 8.921794 9.548360 44 H 5.483427 4.605832 7.994875 5.958156 5.140187 45 H 9.245728 9.484178 2.740928 10.617959 10.833671 46 H 7.274399 6.487872 2.665989 8.525310 7.850751 47 H 11.234236 11.094219 4.655315 12.600594 12.476500 48 H 9.696828 8.688767 4.628170 10.915100 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859909 2.536360 9.745297 0.000000 25 C 2.089800 7.649699 5.229693 8.000087 0.000000 26 C 8.956153 3.029970 11.059050 1.403609 9.169458 27 C 7.982734 3.768181 9.669796 1.403615 7.768198 28 C 10.003117 4.411596 12.148170 2.425137 10.004584 29 C 9.138547 4.951272 10.892318 2.425992 8.732610 30 C 10.088184 5.212571 12.075769 2.799652 9.808569 31 C 11.323494 6.617430 13.335115 4.228213 10.894385 32 H 4.797788 4.233792 4.856991 5.688928 5.924569 33 H 3.247337 3.775201 6.101399 4.630885 3.889929 34 H 2.645799 4.497220 5.139895 5.981294 4.132591 35 H 6.304745 4.871475 5.719492 4.864050 6.452097 36 H 5.961839 5.803192 4.323034 6.375247 6.415446 37 H 6.876154 4.697795 5.948929 5.370464 7.496865 38 H 3.671177 5.579689 5.076068 5.536368 3.129333 39 H 4.554642 7.206483 3.375042 7.309910 4.103664 40 H 4.637371 8.530626 2.164082 9.965340 5.932467 41 H 5.520199 9.390011 2.146713 9.746080 5.204371 42 H 1.080769 6.922282 4.803368 8.247429 3.149698 43 H 7.584219 1.081200 9.807877 2.945859 8.443365 44 H 3.135141 8.478643 5.778257 8.578740 1.081214 45 H 9.135244 2.738687 11.322551 2.164548 9.573043 46 H 7.324623 4.028950 8.748528 2.148133 7.000867 47 H 10.886033 5.076698 13.148448 3.409854 10.946962 48 H 9.440794 5.892830 11.027259 3.411061 8.805988 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512712 8.386274 33 H 5.731530 4.910536 6.825357 6.149758 7.007732 34 H 7.024382 6.427572 8.244155 7.740418 8.562647 35 H 6.187678 4.660746 7.125542 5.841375 6.979673 36 H 7.661095 6.340286 8.715452 7.574309 8.680291 37 H 6.510422 5.573878 7.606956 6.818145 7.743852 38 H 6.874741 5.163526 7.721813 6.239500 7.448182 39 H 8.704006 6.881464 9.575350 7.946204 9.241389 40 H 11.149884 10.190492 12.375365 11.514551 12.545507 41 H 11.133036 9.363880 12.047857 10.426333 11.729276 42 H 9.279014 8.530656 10.407918 9.744422 10.622068 43 H 2.927626 4.311128 4.259504 5.312229 5.292658 44 H 9.750784 8.196494 10.477621 9.042409 10.155636 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322579 3.301124 0.000000 34 H 9.925579 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501238 4.743044 4.520134 1.775669 37 H 9.049728 2.483912 4.905945 4.855760 1.774302 38 H 8.613344 4.033232 2.566555 3.473929 3.486812 39 H 10.381136 4.310106 4.507686 4.621380 3.490810 40 H 13.895149 4.521077 6.126002 4.662601 6.452906 41 H 12.859394 5.808307 6.570001 6.159628 5.525931 42 H 11.905206 4.726800 3.641129 2.544267 6.711845 43 H 6.626690 5.172364 4.590704 5.262714 5.934192 44 H 11.147121 6.857673 4.779879 5.184206 7.047449 45 H 4.583094 6.842696 5.943345 7.047376 6.647497 46 H 4.597680 5.562931 4.412251 5.915272 3.817439 47 H 2.673675 8.957274 7.720338 9.090137 8.141653 48 H 2.673386 8.041525 6.636346 8.266547 6.066348 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133480 4.671955 2.394813 0.000000 40 H 4.961520 6.181008 6.006832 4.954202 0.000000 41 H 4.504960 6.274168 4.731746 2.501129 4.303173 42 H 6.195794 7.016030 4.496750 5.225012 4.233959 43 H 6.849211 5.674945 6.556668 8.261191 9.375904 44 H 7.091619 8.242642 3.648089 4.460362 6.723917 45 H 7.970103 6.712346 7.409530 9.223190 11.207069 46 H 5.513601 4.974497 4.242494 5.853898 9.416098 47 H 9.700365 8.515577 8.757382 10.637757 13.290270 48 H 7.821807 7.237738 6.324346 7.910288 11.839787 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432904 7.586892 0.000000 44 H 5.409542 4.166842 9.274832 0.000000 45 H 11.589671 9.337604 2.281337 10.236731 0.000000 46 H 8.334577 7.935178 4.777526 7.400649 4.298856 47 H 13.105023 11.246247 4.716264 11.429157 2.459480 48 H 10.351815 10.135768 6.332065 8.995454 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933225196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390628622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001267 -0.000001721 -0.000001372 2 9 0.000000831 -0.000001197 0.000001015 3 9 -0.000000699 0.000000882 0.000002659 4 8 -0.000000538 0.000000765 0.000000572 5 7 0.000000279 -0.000000512 0.000002393 6 7 0.000000132 -0.000000173 -0.000001413 7 7 -0.000000159 0.000000194 0.000002641 8 7 0.000000268 -0.000000525 0.000004083 9 7 -0.000000801 0.000001215 -0.000003381 10 6 -0.000000087 0.000000036 0.000000581 11 6 0.000000157 -0.000000244 -0.000000629 12 6 0.000000514 -0.000000743 0.000001194 13 6 -0.000000236 0.000000244 0.000001158 14 6 -0.000000388 0.000000568 -0.000001248 15 6 0.000000465 -0.000000606 -0.000001131 16 6 0.000000260 -0.000000344 0.000001272 17 6 -0.000000771 0.000001111 0.000001530 18 6 0.000000535 -0.000000689 -0.000001814 19 6 0.000000109 -0.000000173 0.000001854 20 6 -0.000000979 0.000001342 0.000001977 21 6 0.000000615 -0.000000913 0.000003140 22 6 0.000001119 -0.000001572 -0.000001902 23 6 -0.000000511 0.000000672 0.000002225 24 6 0.000000231 -0.000000298 -0.000002185 25 6 -0.000000193 0.000000243 0.000003670 26 6 0.000000608 -0.000000760 -0.000002770 27 6 -0.000000376 0.000000574 -0.000001924 28 6 0.000000319 -0.000000353 -0.000003156 29 6 -0.000000598 0.000000961 -0.000002179 30 6 -0.000000266 0.000000498 -0.000002817 31 6 -0.000000664 0.000000870 -0.000003082 32 1 0.000000535 -0.000000728 -0.000000575 33 1 0.000000562 -0.000000800 0.000000879 34 1 0.000000943 -0.000001333 0.000001095 35 1 -0.000000736 0.000001067 -0.000001309 36 1 -0.000000576 0.000000837 -0.000000886 37 1 -0.000000218 0.000000353 -0.000002077 38 1 -0.000000601 0.000000818 0.000001281 39 1 -0.000001170 0.000001609 0.000001328 40 1 0.000000453 -0.000000678 0.000001985 41 1 -0.000001461 0.000002001 0.000002255 42 1 0.000001038 -0.000001500 0.000003053 43 1 0.000001529 -0.000002106 -0.000002210 44 1 -0.000000580 0.000000724 0.000004213 45 1 0.000001060 -0.000001427 -0.000003028 46 1 -0.000000647 0.000000927 -0.000001434 47 1 0.000000571 -0.000000742 -0.000003555 48 1 -0.000001144 0.000001627 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000013 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= -2.05D-11 DEPred=-2.04D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.48667469D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83106 0.16894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 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D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 -0.00000 0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02246 -0.00000 -0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 -0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 0.00000 -0.00000 -3.12116 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 -0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.234794D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633113 2.627138 2 9 0 -3.562617 -1.017893 1.751498 3 9 0 -6.953652 -0.906180 -1.480709 4 8 0 -0.769904 0.275564 -1.203624 5 7 0 -2.138751 1.986178 0.764003 6 7 0 1.556316 -1.068444 0.257635 7 7 0 -1.855260 2.696688 -0.349353 8 7 0 -3.726393 3.486125 0.631548 9 7 0 8.613574 0.928081 -1.745839 10 6 0 -1.497814 -0.216161 -0.101788 11 6 0 -0.873092 -1.582560 0.305069 12 6 0 -1.381778 0.793727 1.068047 13 6 0 -2.971743 -0.418640 -0.466324 14 6 0 -0.802275 -2.536240 -0.888873 15 6 0 0.489299 -1.405999 0.914280 16 6 0 -3.934333 -0.803310 0.467786 17 6 0 -3.417788 -0.208291 -1.772192 18 6 0 2.655891 -0.964233 1.077972 19 6 0 -5.274495 -0.973800 0.158910 20 6 0 -4.752355 -0.368203 -2.134181 21 6 0 -3.260882 2.458872 1.325309 22 6 0 2.411825 -1.233722 2.402342 23 6 0 -5.660371 -0.748565 -1.155952 24 6 0 3.943024 -0.572128 0.491623 25 6 0 -2.836153 3.584629 -0.383358 26 6 0 5.139553 -0.645110 1.221767 27 6 0 3.982852 -0.109172 -0.832847 28 6 0 6.342448 -0.258813 0.652504 29 6 0 5.180368 0.278284 -1.413952 30 6 0 6.367816 0.206427 -0.671255 31 6 0 7.605538 0.603989 -1.263520 32 1 0 -1.531102 -2.008902 1.069145 33 1 0 -0.331259 1.063731 1.198454 34 1 0 -1.765298 0.383508 2.000841 35 1 0 -0.133749 -2.135233 -1.652113 36 1 0 -1.794005 -2.674810 -1.327443 37 1 0 -0.424507 -3.511283 -0.570403 38 1 0 -0.985364 1.225230 -1.278090 39 1 0 -2.686363 0.082971 -2.517839 40 1 0 -5.988726 -1.269234 0.918737 41 1 0 -5.088817 -0.202962 -3.151953 42 1 0 -3.686962 2.035990 2.224024 43 1 0 3.095116 -1.209370 3.239906 44 1 0 -2.900661 4.328063 -1.165770 45 1 0 5.137209 -1.017630 2.241113 46 1 0 3.057381 -0.055822 -1.396112 47 1 0 7.264100 -0.319601 1.222227 48 1 0 5.204008 0.638188 -2.437608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545740 4.266735 6.301749 0.000000 5 N 4.998344 3.467994 6.048780 2.944741 0.000000 6 N 2.562173 5.332697 8.687217 3.058257 4.820855 7 N 5.869874 4.596385 6.344622 2.787404 1.350834 8 N 7.094533 4.644059 5.845441 4.734594 2.188148 9 N 9.345255 12.817091 15.677161 9.421754 11.091951 10 C 3.815811 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593748 2.916356 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952739 4.110526 6.391150 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983080 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233198 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255107 9.944523 4.298703 5.638448 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557796 21 C 5.883933 3.515761 5.730084 4.167410 1.340777 22 C 1.712540 6.013663 10.143842 5.040272 5.810306 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623689 11.078774 5.079777 6.603567 25 C 7.016610 5.125287 6.190748 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453824 7.752866 27 C 4.966829 8.027373 10.984629 4.782697 6.664417 28 C 6.077177 9.994714 13.481691 7.369961 8.774005 29 C 6.285542 9.388287 12.191877 5.953989 7.824953 30 C 6.759533 10.294765 13.392335 7.157880 8.808471 31 C 8.184087 11.681118 14.638914 8.382093 10.048505 32 H 2.797450 2.361092 6.092767 3.311147 4.052532 33 H 3.241724 3.883387 7.410436 2.565852 2.075255 34 H 3.293172 2.292695 6.379930 3.357240 2.058589 35 H 4.400685 4.958845 6.931885 2.533333 5.181088 36 H 4.822419 3.918321 5.456511 3.125511 5.120332 37 H 3.893455 4.632057 7.088368 3.854929 5.911120 38 H 5.145225 4.566425 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833087 40 H 6.972802 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369351 42 H 5.780644 3.092724 5.749146 4.832918 2.128638 43 H 2.449417 6.824766 11.106479 6.073580 6.613243 44 H 7.958331 6.126001 6.627460 4.578680 3.128731 45 H 4.435366 8.713592 12.651218 6.959350 8.009014 46 H 4.893292 7.393064 10.047440 3.846424 5.986288 47 H 6.780830 10.862115 14.484282 8.413335 9.692275 48 H 7.109438 9.856213 12.292658 6.110797 8.123023 6 7 8 9 10 6 N 0.000000 7 N 5.116982 0.000000 8 N 6.985050 2.255330 0.000000 9 N 7.602954 10.708625 12.824600 0.000000 10 C 3.191126 2.945122 4.383066 10.307879 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571673 2.419601 3.596771 10.384752 1.549791 13 C 4.631380 3.311417 4.125773 11.733303 1.531780 14 C 3.005305 5.365016 6.865204 10.069466 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152137 4.297593 12.858765 2.570172 17 C 5.440751 3.592335 4.418361 12.084938 2.544919 18 C 1.375819 5.982482 7.793493 6.859209 4.382318 19 C 6.832180 5.042021 4.744569 14.146508 3.860738 20 C 6.783100 4.579556 4.853628 13.434256 3.840023 21 C 6.065252 2.199277 1.324105 12.360339 3.507251 22 C 2.314948 6.420901 7.942946 7.768043 4.753039 23 C 7.360782 5.196079 4.986785 14.384179 4.326846 24 C 2.448970 6.709135 8.678073 5.391744 5.484666 25 C 6.430843 1.323535 1.353612 11.832576 4.039361 26 C 3.734749 7.909705 9.799003 4.832229 6.781625 27 C 2.827973 6.495397 8.631517 4.832498 5.530244 28 C 4.870163 8.771609 10.742745 3.509812 7.876579 29 C 4.212082 7.515459 9.685283 3.509885 6.823809 30 C 5.063464 8.597907 10.693305 2.592093 7.897532 31 C 6.457865 9.732512 11.845280 1.163531 9.213755 32 H 3.327937 4.925424 5.933474 10.929980 2.141522 33 H 2.999042 2.717505 4.209075 9.417925 2.165549 34 H 4.022444 3.298834 3.917536 11.047858 2.202771 35 H 2.764325 5.292282 7.051373 9.268676 2.819046 36 H 4.039496 5.460165 6.747510 11.021505 2.763135 37 H 3.252194 6.374545 7.830124 10.137875 3.497058 38 H 3.752270 1.945369 4.033807 9.614921 1.929741 39 H 5.198974 3.496367 4.752026 11.357763 2.709138 40 H 7.576611 5.867037 5.273904 15.005177 4.724270 41 H 7.518786 5.168987 5.457146 13.820707 4.711580 42 H 6.402824 3.227060 2.154165 12.972681 3.908190 43 H 3.358825 7.255777 8.682407 7.738200 5.766142 44 H 7.142340 2.102566 2.149661 12.019733 4.873399 45 H 4.093844 8.330744 10.071641 5.636196 7.082024 46 H 2.452239 5.727657 7.916841 5.653465 4.738226 47 H 5.836952 9.732965 11.645746 3.491018 8.861990 48 H 4.845883 7.644051 9.863191 3.491092 7.148454 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827970 4.486771 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403782 5.861125 4.277686 2.217222 19 C 4.445707 4.370804 2.449854 4.851785 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803707 2.523871 3.402002 5.991535 5.400928 22 C 3.912917 4.503589 6.154381 4.781119 2.437235 23 C 5.074266 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527326 6.982494 5.318023 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153945 6.679943 8.288188 6.583046 4.722114 27 C 5.200569 5.762628 6.971119 5.365747 4.115718 28 C 7.344184 7.806676 9.382509 7.655690 5.970253 29 C 6.562176 7.034754 8.236542 6.632441 5.501237 30 C 7.522262 7.964063 9.362696 7.679830 6.298477 31 C 8.895427 9.286768 10.656461 8.982913 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076712 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728872 39 H 3.745765 3.881455 2.131143 3.614358 4.907270 40 H 5.161829 5.049957 3.426965 5.636668 6.479470 41 H 5.623757 5.704729 3.426533 5.379606 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568111 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339647 6.866898 8.569953 6.883347 4.849163 46 H 4.546819 5.147809 6.111176 4.615919 3.708900 47 H 8.285538 8.718628 10.374657 8.627668 6.868263 48 H 7.027456 7.462331 8.476188 6.967856 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090585 6.840104 4.147090 4.710087 22 C 6.648420 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709656 1.467740 9.232264 9.085485 25 C 4.602657 4.080859 7.279435 5.197965 4.728858 26 C 9.106532 9.076491 2.508205 10.473304 10.449349 27 C 8.053279 7.460675 2.478545 9.350382 8.835407 28 C 10.292854 10.057034 3.777479 11.649387 11.439941 29 C 9.369555 8.619361 3.758526 10.646397 9.979763 30 C 10.413994 9.856070 4.267157 11.731390 11.230697 31 C 11.753575 11.064912 5.695692 13.054040 12.426613 32 H 2.755106 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612509 5.446813 5.718652 34 H 2.909211 4.161338 4.713280 4.189208 5.156161 35 H 4.551091 3.809519 4.075131 5.572791 4.968531 36 H 3.362494 2.986334 5.339819 4.149277 3.837069 37 H 4.553003 4.616685 4.323593 5.522056 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347713 4.591186 7.109610 3.980426 5.090104 43 H 7.567212 8.278962 2.219678 8.921795 9.548360 44 H 5.483427 4.605831 7.994877 5.958155 5.140186 45 H 9.245729 9.484178 2.740928 10.617960 10.833671 46 H 7.274401 6.487873 2.665989 8.525311 7.850752 47 H 11.234236 11.094218 4.655314 12.600595 12.476499 48 H 9.696830 8.688768 4.628169 10.915102 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711884 8.834997 0.000000 24 C 7.859914 2.536360 9.745297 0.000000 25 C 2.089800 7.649699 5.229692 8.000091 0.000000 26 C 8.956156 3.029970 11.059050 1.403609 9.169460 27 C 7.982742 3.768181 9.669797 1.403615 7.768207 28 C 10.003121 4.411596 12.148170 2.425137 10.004588 29 C 9.138557 4.951272 10.892318 2.425992 8.732620 30 C 10.088191 5.212571 12.075770 2.799652 9.808577 31 C 11.323502 6.617430 13.335115 4.228213 10.894393 32 H 4.797787 4.233792 4.856992 5.688928 5.924569 33 H 3.247338 3.775202 6.101399 4.630889 3.889929 34 H 2.645799 4.497220 5.139895 5.981297 4.132591 35 H 6.304744 4.871476 5.719490 4.864049 6.452096 36 H 5.961838 5.803192 4.323033 6.375246 6.415446 37 H 6.876153 4.697795 5.948928 5.370461 7.496865 38 H 3.671176 5.579688 5.076068 5.536370 3.129333 39 H 4.554641 7.206482 3.375042 7.309910 4.103664 40 H 4.637370 8.530627 2.164082 9.965342 5.932466 41 H 5.520197 9.390011 2.146713 9.746080 5.204370 42 H 1.080769 6.922283 4.803366 8.247434 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443365 44 H 3.135141 8.478643 5.778257 8.578744 1.081214 45 H 9.135245 2.738687 11.322551 2.164548 9.573042 46 H 7.324634 4.028951 8.748529 2.148133 7.000878 47 H 10.886037 5.076698 13.148448 3.409854 10.946964 48 H 9.440805 5.892830 11.027260 3.411061 8.806001 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512711 8.386274 33 H 5.731532 4.910544 6.825361 6.149766 7.007738 34 H 7.024384 6.427578 8.244158 7.740424 8.562652 35 H 6.187678 4.660743 7.125542 5.841372 6.979671 36 H 7.661095 6.340284 8.715452 7.574307 8.680289 37 H 6.510421 5.573872 7.606954 6.818139 7.743848 38 H 6.874741 5.163531 7.721814 6.239505 7.448186 39 H 8.704005 6.881464 9.575350 7.946205 9.241389 40 H 11.149885 10.190494 12.375366 11.514552 12.545508 41 H 11.133035 9.363879 12.047856 10.426333 11.729276 42 H 9.279018 8.530664 10.407923 9.744431 10.622076 43 H 2.927626 4.311128 4.259504 5.312230 5.292658 44 H 9.750786 8.196503 10.477625 9.042419 10.155644 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322585 3.301124 0.000000 34 H 9.925585 2.578087 1.778482 0.000000 35 H 8.218936 3.061666 4.289302 4.727587 0.000000 36 H 9.955200 2.501237 4.743044 4.520134 1.775669 37 H 9.049723 2.483912 4.905945 4.855760 1.774302 38 H 8.613347 4.033232 2.566555 3.473929 3.486812 39 H 10.381137 4.310106 4.507686 4.621380 3.490809 40 H 13.895151 4.521078 6.126002 4.662601 6.452905 41 H 12.859393 5.808307 6.570001 6.159628 5.525929 42 H 11.905214 4.726798 3.641129 2.544267 6.711844 43 H 6.626690 5.172364 4.590704 5.262715 5.934192 44 H 11.147130 6.857673 4.779879 5.184206 7.047449 45 H 4.583094 6.842697 5.943344 7.047377 6.647499 46 H 4.597680 5.562930 4.412261 5.915279 3.817434 47 H 2.673675 8.957274 7.720340 9.090140 8.141654 48 H 2.673386 8.041524 6.636355 8.266554 6.066343 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671954 2.394813 0.000000 40 H 4.961518 6.181007 6.006832 4.954202 0.000000 41 H 4.504959 6.274168 4.731746 2.501129 4.303173 42 H 6.195792 7.016029 4.496750 5.225011 4.233957 43 H 6.849211 5.674945 6.556667 8.261190 9.375905 44 H 7.091619 8.242642 3.648089 4.460361 6.723916 45 H 7.970104 6.712347 7.409529 9.223189 11.207069 46 H 5.513597 4.974490 4.242501 5.853898 9.416100 47 H 9.700365 8.515576 8.757383 10.637757 13.290271 48 H 7.821803 7.237731 6.324353 7.910288 11.839789 41 42 43 44 45 41 H 0.000000 42 H 5.989927 0.000000 43 H 10.432904 7.586893 0.000000 44 H 5.409542 4.166842 9.274831 0.000000 45 H 11.589670 9.337605 2.281336 10.236730 0.000000 46 H 8.334577 7.935188 4.777526 7.400660 4.298856 47 H 13.105023 11.246251 4.716264 11.429160 2.459480 48 H 10.351815 10.135778 6.332066 8.995467 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932348134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389751538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001291 -0.000001733 -0.000001401 2 9 0.000000828 -0.000001186 0.000000990 3 9 -0.000000733 0.000000885 0.000002654 4 8 -0.000000534 0.000000766 0.000000562 5 7 0.000000149 -0.000000553 0.000002518 6 7 0.000000153 -0.000000134 -0.000001470 7 7 -0.000000089 0.000000140 0.000002581 8 7 0.000000331 -0.000000574 0.000004159 9 7 -0.000000761 0.000001255 -0.000003398 10 6 -0.000000125 0.000000007 0.000000582 11 6 0.000000109 -0.000000204 -0.000000631 12 6 0.000000511 -0.000000739 0.000001177 13 6 -0.000000306 0.000000234 0.000001173 14 6 -0.000000384 0.000000559 -0.000001265 15 6 0.000000436 -0.000000630 -0.000001073 16 6 0.000000273 -0.000000326 0.000001200 17 6 -0.000000700 0.000001092 0.000001625 18 6 0.000000489 -0.000000719 -0.000001797 19 6 0.000000181 -0.000000161 0.000001903 20 6 -0.000000976 0.000001346 0.000001936 21 6 0.000000678 -0.000000890 0.000003098 22 6 0.000001107 -0.000001582 -0.000001854 23 6 -0.000000522 0.000000667 0.000002262 24 6 0.000000266 -0.000000299 -0.000002183 25 6 -0.000000302 0.000000317 0.000003648 26 6 0.000000686 -0.000000777 -0.000002763 27 6 -0.000000352 0.000000621 -0.000001993 28 6 0.000000328 -0.000000315 -0.000003308 29 6 -0.000000443 0.000000979 -0.000002090 30 6 -0.000000186 0.000000536 -0.000002868 31 6 -0.000000939 0.000000761 -0.000002950 32 1 0.000000547 -0.000000727 -0.000000575 33 1 0.000000574 -0.000000796 0.000000881 34 1 0.000000951 -0.000001328 0.000001080 35 1 -0.000000737 0.000001061 -0.000001306 36 1 -0.000000564 0.000000840 -0.000000881 37 1 -0.000000218 0.000000352 -0.000002071 38 1 -0.000000594 0.000000817 0.000001282 39 1 -0.000001174 0.000001603 0.000001315 40 1 0.000000443 -0.000000670 0.000001974 41 1 -0.000001472 0.000001999 0.000002236 42 1 0.000001066 -0.000001469 0.000003010 43 1 0.000001531 -0.000002103 -0.000002215 44 1 -0.000000567 0.000000719 0.000004201 45 1 0.000001050 -0.000001451 -0.000003025 46 1 -0.000000670 0.000000936 -0.000001426 47 1 0.000000542 -0.000000761 -0.000003559 48 1 -0.000001169 0.000001636 -0.000001945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004201 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000046 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 Trust test= 0.00D+00 RLast= 9.35D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.21684770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95538 A7 1.79109 -0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90960 -0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90685 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09294 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 -0.00001 -0.00001 3.12620 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85306 D6 -0.76850 -0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00001 0.00001 3.00615 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01168 0.00000 0.00000 0.00001 0.00001 -1.01166 D11 1.06825 0.00000 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0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12115 D105 3.13344 -0.00000 0.00000 -0.00001 -0.00001 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00001 -0.00001 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000541 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-3.388715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761745 -1.633208 2.627126 2 9 0 -3.562601 -1.017842 1.751526 3 9 0 -6.953686 -0.906143 -1.480628 4 8 0 -0.769910 0.275485 -1.203679 5 7 0 -2.138685 1.986178 0.763932 6 7 0 1.556298 -1.068462 0.257637 7 7 0 -1.855205 2.696649 -0.349451 8 7 0 -3.726274 3.486182 0.631493 9 7 0 8.613521 0.928259 -1.745768 10 6 0 -1.497809 -0.216198 -0.101816 11 6 0 -0.873106 -1.582597 0.305067 12 6 0 -1.381734 0.793716 1.067993 13 6 0 -2.971749 -0.418659 -0.466322 14 6 0 -0.802301 -2.536302 -0.888856 15 6 0 0.489286 -1.406045 0.914279 16 6 0 -3.934332 -0.803283 0.467815 17 6 0 -3.417812 -0.208338 -1.772189 18 6 0 2.655875 -0.964272 1.077972 19 6 0 -5.274503 -0.973753 0.158965 20 6 0 -4.752387 -0.368232 -2.134152 21 6 0 -3.260779 2.458929 1.325264 22 6 0 2.411818 -1.233802 2.402336 23 6 0 -5.660395 -0.748546 -1.155898 24 6 0 3.943002 -0.572130 0.491633 25 6 0 -2.836066 3.584626 -0.383446 26 6 0 5.139545 -0.645206 1.221745 27 6 0 3.982808 -0.109038 -0.832791 28 6 0 6.342433 -0.258865 0.652497 29 6 0 5.180317 0.278463 -1.413879 30 6 0 6.367779 0.206514 -0.671214 31 6 0 7.605492 0.604124 -1.263462 32 1 0 -1.531123 -2.008916 1.069151 33 1 0 -0.331207 1.063699 1.198380 34 1 0 -1.765252 0.383526 2.000800 35 1 0 -0.133762 -2.135322 -1.652099 36 1 0 -1.794030 -2.674861 -1.327430 37 1 0 -0.424554 -3.511346 -0.570363 38 1 0 -0.985354 1.225154 -1.278163 39 1 0 -2.686391 0.082888 -2.517854 40 1 0 -5.988728 -1.269152 0.918812 41 1 0 -5.088863 -0.203012 -3.151924 42 1 0 -3.686844 2.036088 2.224005 43 1 0 3.095114 -1.209463 3.239896 44 1 0 -2.900573 4.328041 -1.165876 45 1 0 5.137215 -1.017840 2.241050 46 1 0 3.057326 -0.055616 -1.396030 47 1 0 7.264097 -0.319727 1.222194 48 1 0 5.203941 0.638474 -2.437497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454809 0.000000 3 F 8.770983 4.686017 0.000000 4 O 4.545783 4.266738 6.301747 0.000000 5 N 4.998394 3.467998 6.048785 2.944742 0.000000 6 N 2.562173 5.332672 8.687216 3.058248 4.820794 7 N 5.869932 4.596384 6.344618 2.787402 1.350834 8 N 7.094577 4.644081 5.845491 4.734609 2.188149 9 N 9.345249 12.817032 15.677157 9.421717 11.091786 10 C 3.815839 2.888057 5.669544 1.409146 2.451673 11 C 2.840292 3.105571 6.373362 2.395711 3.814236 12 C 3.593795 2.916357 6.358587 2.409022 1.444781 13 C 4.998353 2.372124 4.137907 2.423556 2.826793 14 C 3.952714 4.110547 6.391177 2.829542 4.997044 15 C 1.749195 4.155655 7.834750 2.983096 4.293717 16 C 5.234935 1.353564 3.594927 3.737807 3.330635 17 C 6.233211 3.618401 3.615846 2.751121 3.589425 18 C 2.536746 6.255077 9.944520 4.298713 5.638402 19 C 6.554616 2.338548 2.347869 4.869162 4.354369 20 C 7.394295 4.115347 2.358422 4.140082 4.557804 21 C 5.883972 3.515783 5.730122 4.167422 1.340776 22 C 1.712541 6.013641 10.143837 5.040306 5.810311 23 C 7.505850 3.595327 1.342717 4.996775 4.854575 24 C 3.975753 7.623651 11.078771 5.079771 6.603483 25 C 7.016665 5.125297 6.190768 3.986502 2.087548 26 C 4.702805 8.726217 12.394238 6.453837 7.752832 27 C 4.966826 8.027317 10.984624 4.782651 6.664242 28 C 6.077175 9.994679 13.481690 7.369963 8.773939 29 C 6.285538 9.388227 12.191873 5.953940 7.824764 30 C 6.759529 10.294715 13.392332 7.157855 8.808335 31 C 8.184081 11.681062 14.638911 8.382061 10.048352 32 H 2.797443 2.361094 6.092755 3.311146 4.052538 33 H 3.241785 3.883386 7.410437 2.565859 2.075255 34 H 3.293208 2.292691 6.379924 3.357241 2.058588 35 H 4.400661 4.958867 6.931929 2.533329 5.181088 36 H 4.822400 3.918357 5.456544 3.125488 5.120338 37 H 3.893411 4.632070 7.088386 3.854925 5.911121 38 H 5.145276 4.566426 6.340694 0.976645 2.465660 39 H 6.426931 4.495215 4.501536 2.331747 3.833094 40 H 6.972787 2.577336 2.611557 5.841825 5.044203 41 H 8.347005 5.199735 2.600997 4.762139 5.369360 42 H 5.780674 3.092759 5.749199 4.832933 2.128638 43 H 2.449419 6.824744 11.106472 6.073619 6.613257 44 H 7.958388 6.126009 6.627479 4.578686 3.128731 45 H 4.435366 8.713577 12.651215 6.959381 8.009040 46 H 4.893288 7.392998 10.047432 3.846344 5.986057 47 H 6.780829 10.862087 14.484283 8.413347 9.692239 48 H 7.109434 9.856143 12.292653 6.110726 8.122783 6 7 8 9 10 6 N 0.000000 7 N 5.116930 0.000000 8 N 6.984993 2.255330 0.000000 9 N 7.602955 10.708461 12.824386 0.000000 10 C 3.191102 2.945121 4.383083 10.307830 0.000000 11 C 2.483664 4.439016 5.825774 10.025288 1.556552 12 C 3.571613 2.419603 3.596773 10.384627 1.549791 13 C 4.631368 3.311416 4.125807 11.733271 1.531781 14 C 3.005327 5.365011 6.865231 10.069517 2.546772 15 C 1.297558 4.891396 6.464116 8.861604 2.529176 16 C 5.501047 4.152135 4.297626 12.858725 2.570174 17 C 5.440751 3.592335 4.418406 12.084929 2.544920 18 C 1.375818 5.982451 7.793440 6.859207 4.382306 19 C 6.832170 5.042017 4.744609 14.146478 3.860739 20 C 6.783103 4.579555 4.853680 13.434256 3.840024 21 C 6.065191 2.199276 1.324105 12.360144 3.507267 22 C 2.314949 6.420924 7.942941 7.768036 4.753050 23 C 7.360780 5.196075 4.986834 14.384168 4.326846 24 C 2.448970 6.709064 8.677975 5.391742 5.484642 25 C 6.430792 1.323536 1.353611 11.832382 4.039370 26 C 3.734744 7.909689 9.798955 4.832229 6.781617 27 C 2.827981 6.495221 8.631320 4.832495 5.530188 28 C 4.870160 8.771559 10.742658 3.509812 7.876561 29 C 4.212088 7.515265 9.685059 3.509882 6.823751 30 C 5.063465 8.597777 10.693137 2.592092 7.897492 31 C 6.457866 9.732362 11.845085 1.163531 9.213709 32 H 3.327939 4.925425 5.933493 10.929984 2.141521 33 H 2.998964 2.717513 4.209069 9.417776 2.165550 34 H 4.022386 3.298835 3.917535 11.047734 2.202768 35 H 2.764341 5.292278 7.051400 9.268724 2.819049 36 H 4.039511 5.460156 6.747547 11.021551 2.763132 37 H 3.252236 6.374541 7.830147 10.137971 3.497057 38 H 3.752246 1.945366 4.033817 9.614843 1.929741 39 H 5.198977 3.496368 4.752068 11.357762 2.709136 40 H 7.576598 5.867033 5.273940 15.005141 4.724271 41 H 7.518794 5.168987 5.457200 13.820722 4.711581 42 H 6.402763 3.227060 2.154164 12.972484 3.908210 43 H 3.358825 7.255811 8.682407 7.738186 5.766156 44 H 7.142292 2.102566 2.149662 12.019532 4.873406 45 H 4.093832 8.330790 10.071660 5.636197 7.082034 46 H 2.452255 5.727412 7.916591 5.653462 4.738147 47 H 5.836947 9.732947 11.645691 3.491019 8.861982 48 H 4.845893 7.643793 9.862904 3.491089 7.148379 11 12 13 14 15 11 C 0.000000 12 C 2.547081 0.000000 13 C 2.520733 2.520342 0.000000 14 C 1.529712 3.905640 3.060956 0.000000 15 C 1.502804 2.891936 3.854835 2.489372 0.000000 16 C 3.163056 3.070241 1.395390 3.827993 4.486764 17 C 3.560774 3.635430 1.395885 3.611176 4.890503 18 C 3.665162 4.403738 5.861117 4.277695 2.217221 19 C 4.445709 4.370804 2.449854 4.851812 5.829119 20 C 4.740601 4.792198 2.440261 4.674877 6.151839 21 C 4.803718 2.523872 3.402033 5.991558 5.400918 22 C 3.912917 4.503592 6.154385 4.781110 2.437235 23 C 5.074268 5.062726 2.795202 5.183479 6.522002 24 C 4.924505 5.527254 6.982479 5.318047 3.578016 25 C 5.570230 3.465680 4.006441 6.469730 6.135866 26 C 6.153939 6.679912 8.288183 6.583040 4.722110 27 C 5.200577 5.762487 6.971085 5.365820 4.115723 28 C 7.344180 7.806621 9.382499 7.655698 5.970250 29 C 6.562184 7.034607 8.236506 6.632516 5.501242 30 C 7.522264 7.963956 9.362671 7.679873 6.298477 31 C 8.895429 9.286649 10.656432 8.982961 7.708678 32 H 1.094787 2.806611 2.638560 2.154788 2.114117 33 H 2.845092 1.092474 3.455587 4.187898 2.617930 34 H 2.745373 1.088793 2.861088 4.219335 3.076692 35 H 2.163939 4.187553 3.522382 1.090994 2.739767 36 H 2.169375 4.235453 2.686815 1.093193 3.442191 37 H 2.165098 4.704674 4.007959 1.093087 2.733415 38 H 3.225319 2.418202 2.703141 3.785976 3.728883 39 H 3.745761 3.881456 2.131141 3.614358 4.907278 40 H 5.161833 5.049957 3.426965 5.636697 6.479461 41 H 5.623757 5.704732 3.426533 5.379622 7.006927 42 H 4.969339 2.862408 3.711469 6.238369 5.568099 43 H 4.949668 5.363960 7.153199 5.830690 3.498211 44 H 6.419497 4.448426 4.798501 7.183223 6.978390 45 H 6.339633 6.866913 8.569958 6.883306 4.849152 46 H 4.546834 5.147623 6.111129 4.616031 3.708910 47 H 8.285531 8.718597 10.374653 8.627660 6.868258 48 H 7.027469 7.462150 8.476141 6.967957 6.135343 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620351 6.751631 0.000000 19 C 1.385823 2.786129 7.983455 0.000000 20 C 2.762013 1.392005 8.096627 2.428507 0.000000 21 C 3.439611 4.090621 6.840047 4.147124 4.710127 22 C 6.648409 7.243122 1.373372 8.011234 8.523777 23 C 2.370386 2.387639 8.613771 1.388702 1.387840 24 C 7.880761 7.709657 1.467741 9.232245 9.085489 25 C 4.602671 4.080884 7.279398 5.197980 4.728884 26 C 9.106517 9.076499 2.508204 10.473291 10.449358 27 C 8.053239 7.460664 2.478546 9.350354 8.835404 28 C 10.292833 10.057039 3.777478 11.649371 11.439949 29 C 9.369514 8.619349 3.758526 10.646367 9.979761 30 C 10.413960 9.856065 4.267155 11.731366 11.230700 31 C 11.753538 11.064905 5.695690 13.054013 12.426615 32 H 2.755099 3.856798 4.315358 3.989097 4.830067 33 H 4.123331 4.468723 3.612454 5.446812 5.718656 34 H 2.909204 4.161334 4.713230 4.189201 5.156156 35 H 4.551120 3.809550 4.075134 5.572828 4.968570 36 H 3.362528 2.986337 5.339825 4.149316 3.837084 37 H 4.553016 4.616691 4.323614 5.522073 5.572678 38 H 3.982395 2.866323 4.858344 5.029644 4.178772 39 H 3.355127 1.084346 6.524286 3.870423 2.149204 40 H 2.154291 3.869938 8.651442 1.083857 3.414789 41 H 3.846527 2.167051 8.857341 3.404480 1.084607 42 H 3.347758 4.591230 7.109545 3.980477 5.090154 43 H 7.567201 8.278976 2.219677 8.921781 9.548369 44 H 5.483439 4.605854 7.994845 5.958168 5.140210 45 H 9.245722 9.484190 2.740925 10.617951 10.833680 46 H 7.274353 6.487852 2.665990 8.525277 7.850743 47 H 11.234222 11.094228 4.655314 12.600583 12.476510 48 H 9.696780 8.688748 4.628170 10.915066 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853809 0.000000 23 C 4.711923 8.834994 0.000000 24 C 7.859816 2.536359 9.745291 0.000000 25 C 2.089800 7.649714 5.229713 8.000009 0.000000 26 C 8.956104 3.029972 11.059049 1.403609 9.169433 27 C 7.982556 3.768175 9.669784 1.403616 7.768019 28 C 10.003034 4.411595 12.148167 2.425136 10.004522 29 C 9.138349 4.951265 10.892306 2.425992 8.732406 30 C 10.088033 5.212565 12.075761 2.799650 9.808426 31 C 11.323322 6.617423 13.335105 4.228210 10.894217 32 H 4.797805 4.233789 4.856981 5.688930 5.924578 33 H 3.247330 3.775210 6.101401 4.630798 3.889931 34 H 2.645797 4.497210 5.139889 5.981223 4.132592 35 H 6.304765 4.871463 5.719531 4.864068 6.452111 36 H 5.961873 5.803186 4.323064 6.375265 6.415459 37 H 6.876172 4.697782 5.948944 5.370509 7.496876 38 H 3.671183 5.579724 5.076066 5.536343 3.129339 39 H 4.554673 7.206502 3.375042 7.309918 4.103690 40 H 4.637402 8.530608 2.164082 9.965319 5.932479 41 H 5.520238 9.390023 2.146713 9.746093 5.204398 42 H 1.080769 6.922259 4.803419 8.247330 3.149697 43 H 7.584213 1.081200 9.807873 2.945854 8.443388 44 H 3.135141 8.478664 5.778275 8.578667 1.081214 45 H 9.135255 2.738693 11.322551 2.164547 9.573082 46 H 7.324399 4.028943 8.748512 2.148134 7.000626 47 H 10.885980 5.076699 13.148448 3.409853 10.946933 48 H 9.440545 5.892822 11.027244 3.411060 8.805717 26 27 28 29 30 26 C 0.000000 27 C 2.417981 0.000000 28 C 1.385728 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402424 0.000000 31 C 3.717253 3.717246 2.451727 2.451561 1.428561 32 H 6.810345 6.134358 8.076457 7.512721 8.386277 33 H 5.731495 4.910366 6.825295 6.149585 7.007607 34 H 7.024346 6.427445 8.244098 7.740285 8.562545 35 H 6.187664 4.660820 7.125543 5.841450 6.979710 36 H 7.661087 6.340345 8.715457 7.574372 8.680326 37 H 6.510423 5.573994 7.606980 6.818266 7.743929 38 H 6.874749 5.163435 7.721802 6.239402 7.448126 39 H 8.704021 6.881460 9.575364 7.946201 9.241393 40 H 11.149867 10.190461 12.375344 11.514518 12.545478 41 H 11.133051 9.363889 12.047874 10.426345 11.729291 42 H 9.278955 8.530482 10.407826 9.744228 10.621914 43 H 2.927630 4.311115 4.259501 5.312214 5.292646 44 H 9.750765 8.196313 10.477565 9.042199 10.155492 45 H 1.085286 3.406916 2.133563 3.878243 3.390370 46 H 3.396469 1.084717 3.876817 2.149191 3.398996 47 H 2.149339 3.877397 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785029 0.000000 33 H 8.322443 3.301130 0.000000 34 H 9.925468 2.578093 1.778482 0.000000 35 H 8.218981 3.061666 4.289283 4.727581 0.000000 36 H 9.955242 2.501240 4.743037 4.520141 1.775670 37 H 9.049813 2.483908 4.905935 4.855757 1.774303 38 H 8.613276 4.033231 2.566562 3.473928 3.486808 39 H 10.381138 4.310092 4.507691 4.621376 3.490831 40 H 13.895117 4.521072 6.126001 4.662595 6.452942 41 H 12.859409 5.808294 6.570006 6.159624 5.525968 42 H 11.905032 4.726825 3.641118 2.544267 6.711872 43 H 6.626676 5.172362 4.590723 5.262712 5.934178 44 H 11.146949 6.857680 4.779882 5.184206 7.047462 45 H 4.583095 6.842683 5.943367 7.047383 6.647449 46 H 4.597679 5.562945 4.412028 5.915113 3.817563 47 H 2.673674 8.957269 7.720303 9.090101 8.141637 48 H 2.673385 8.041538 6.636135 8.266386 6.066454 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983277 4.821815 0.000000 39 H 3.133464 4.671952 2.394813 0.000000 40 H 4.961563 6.181028 6.006830 4.954201 0.000000 41 H 4.504968 6.274177 4.731746 2.501131 4.303173 42 H 6.195843 7.016057 4.496759 5.225048 4.234006 43 H 6.849203 5.674928 6.556709 8.261214 9.375883 44 H 7.091627 8.242651 3.648093 4.460386 6.723927 45 H 7.970065 6.712295 7.409571 9.223209 11.207055 46 H 5.513692 4.974663 4.242349 5.853883 9.416063 47 H 9.700356 8.515577 8.757390 10.637775 13.290252 48 H 7.821894 7.237897 6.324209 7.910276 11.839750 41 42 43 44 45 41 H 0.000000 42 H 5.989978 0.000000 43 H 10.432918 7.586870 0.000000 44 H 5.409569 4.166841 9.274861 0.000000 45 H 11.589684 9.337601 2.281357 10.236778 0.000000 46 H 8.334583 7.934967 4.777510 7.400404 4.298857 47 H 13.105042 11.246181 4.716267 11.429136 2.459483 48 H 10.351826 10.135530 6.332047 8.995169 4.963530 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865680 0.0628072 0.0601895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1941756316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1399160912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000004 0.000003 Rot= 1.000000 -0.000001 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3331 2935. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3291 2923. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 5 cycles NFock= 5 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 0.000001534 -0.000001733 -0.000000957 2 9 0.000001063 -0.000001174 0.000001074 3 9 -0.000000709 0.000000923 0.000002605 4 8 -0.000000614 0.000001051 0.000000973 5 7 0.000000086 0.000000044 0.000001980 6 7 -0.000000186 -0.000000517 -0.000001313 7 7 -0.000000233 0.000000134 0.000002667 8 7 -0.000000203 -0.000000857 0.000004107 9 7 -0.000000865 0.000001093 -0.000003277 10 6 -0.000000376 0.000000411 0.000000226 11 6 0.000000367 -0.000000705 -0.000000556 12 6 0.000000238 -0.000001036 0.000001060 13 6 -0.000000178 0.000000162 0.000001726 14 6 -0.000000420 0.000000959 -0.000001059 15 6 0.000000456 -0.000000320 -0.000001958 16 6 0.000000700 -0.000000152 0.000000883 17 6 -0.000000701 0.000001143 0.000001554 18 6 0.000001242 -0.000000339 -0.000001548 19 6 -0.000000317 -0.000000182 0.000001527 20 6 -0.000000810 0.000001390 0.000001850 21 6 0.000000490 -0.000000709 0.000003486 22 6 0.000000942 -0.000001549 -0.000002256 23 6 -0.000000607 0.000000478 0.000002618 24 6 -0.000000161 -0.000000389 -0.000002321 25 6 0.000000809 -0.000000031 0.000003514 26 6 0.000000065 -0.000000772 -0.000002834 27 6 -0.000000408 0.000000245 -0.000001134 28 6 0.000000512 -0.000000261 -0.000003257 29 6 -0.000000897 0.000001052 -0.000002533 30 6 -0.000000498 0.000000217 -0.000002307 31 6 0.000000198 0.000001291 -0.000003615 32 1 0.000000399 -0.000000767 -0.000000542 33 1 0.000000618 -0.000000869 0.000000773 34 1 0.000001040 -0.000001220 0.000001245 35 1 -0.000000786 0.000000999 -0.000001297 36 1 -0.000000640 0.000000808 -0.000000958 37 1 -0.000000176 0.000000244 -0.000002113 38 1 -0.000000565 0.000000693 0.000001197 39 1 -0.000001283 0.000001630 0.000001231 40 1 0.000000496 -0.000000662 0.000001966 41 1 -0.000001403 0.000001995 0.000002343 42 1 0.000001047 -0.000001713 0.000003185 43 1 0.000001410 -0.000002176 -0.000002165 44 1 -0.000000671 0.000000750 0.000004259 45 1 0.000001125 -0.000001388 -0.000003063 46 1 -0.000000701 0.000000928 -0.000001468 47 1 0.000000605 -0.000000724 -0.000003603 48 1 -0.000001032 0.000001604 -0.000001910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004259 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000876 RMS 0.000000161 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= 6.23D-11 DEPred=-3.39D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.45956428D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29990 0.70010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 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 0.000370 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-9.535071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633142 2.627133 2 9 0 -3.562611 -1.017872 1.751508 3 9 0 -6.953663 -0.906169 -1.480682 4 8 0 -0.769906 0.275540 -1.203642 5 7 0 -2.138730 1.986178 0.763981 6 7 0 1.556311 -1.068450 0.257634 7 7 0 -1.855244 2.696677 -0.349383 8 7 0 -3.726359 3.486138 0.631530 9 7 0 8.613559 0.928136 -1.745815 10 6 0 -1.497813 -0.216172 -0.101797 11 6 0 -0.873096 -1.582572 0.305068 12 6 0 -1.381763 0.793724 1.068030 13 6 0 -2.971745 -0.418645 -0.466323 14 6 0 -0.802284 -2.536259 -0.888869 15 6 0 0.489295 -1.406014 0.914279 16 6 0 -3.934332 -0.803299 0.467796 17 6 0 -3.417796 -0.208307 -1.772191 18 6 0 2.655886 -0.964245 1.077972 19 6 0 -5.274497 -0.973783 0.158928 20 6 0 -4.752365 -0.368214 -2.134172 21 6 0 -3.260851 2.458887 1.325294 22 6 0 2.411822 -1.233746 2.402340 23 6 0 -5.660378 -0.748559 -1.155934 24 6 0 3.943017 -0.572129 0.491626 25 6 0 -2.836128 3.584627 -0.383385 26 6 0 5.139551 -0.645141 1.221760 27 6 0 3.982839 -0.109130 -0.832829 28 6 0 6.342444 -0.258830 0.652502 29 6 0 5.180353 0.278341 -1.413929 30 6 0 6.367805 0.206454 -0.671242 31 6 0 7.605524 0.604031 -1.263501 32 1 0 -1.531109 -2.008906 1.069146 33 1 0 -0.331241 1.063723 1.198427 34 1 0 -1.765280 0.383515 2.000829 35 1 0 -0.133754 -2.135260 -1.652110 36 1 0 -1.794013 -2.674825 -1.327440 37 1 0 -0.424522 -3.511302 -0.570392 38 1 0 -0.985361 1.225207 -1.278114 39 1 0 -2.686372 0.082943 -2.517844 40 1 0 -5.988726 -1.269204 0.918763 41 1 0 -5.088832 -0.202980 -3.151944 42 1 0 -3.686926 2.036016 2.224016 43 1 0 3.095114 -1.209398 3.239903 44 1 0 -2.900637 4.328055 -1.165803 45 1 0 5.137211 -1.017698 2.241093 46 1 0 3.057364 -0.055756 -1.396086 47 1 0 7.264100 -0.319642 1.222217 48 1 0 5.203988 0.638278 -2.437572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454813 0.000000 3 F 8.770986 4.686018 0.000000 4 O 4.545753 4.266735 6.301748 0.000000 5 N 4.998358 3.467991 6.048782 2.944741 0.000000 6 N 2.562173 5.332689 8.687217 3.058255 4.820837 7 N 5.869891 4.596381 6.344621 2.787404 1.350834 8 N 7.094545 4.644058 5.845450 4.734598 2.188148 9 N 9.345253 12.817072 15.677161 9.421744 11.091900 10 C 3.815820 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373360 2.395711 3.814237 12 C 3.593762 2.916354 6.358588 2.409020 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952732 4.110535 6.391158 2.829548 4.997043 15 C 1.749197 4.155664 7.834749 2.983085 4.293724 16 C 5.234936 1.353564 3.594927 3.737805 3.330630 17 C 6.233201 3.618400 3.615847 2.751122 3.589421 18 C 2.536747 6.255096 9.944522 4.298707 5.638434 19 C 6.554620 2.338548 2.347870 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557800 21 C 5.883943 3.515760 5.730092 4.167413 1.340776 22 C 1.712540 6.013654 10.143840 5.040283 5.810306 23 C 7.505850 3.595327 1.342717 4.996776 4.854571 24 C 3.975753 7.623676 11.078773 5.079776 6.603542 25 C 7.016626 5.125285 6.190751 3.986496 2.087547 26 C 4.702805 8.726235 12.394238 6.453829 7.752856 27 C 4.966828 8.027355 10.984629 4.782684 6.664363 28 C 6.077176 9.994702 13.481691 7.369963 8.773985 29 C 6.285540 9.388268 12.191877 5.953975 7.824895 30 C 6.759532 10.294749 13.392335 7.157873 8.808429 31 C 8.184085 11.681100 14.638914 8.382084 10.048458 32 H 2.797448 2.361094 6.092762 3.311146 4.052533 33 H 3.241744 3.883386 7.410436 2.565852 2.075255 34 H 3.293179 2.292694 6.379931 3.357240 2.058589 35 H 4.400678 4.958854 6.931898 2.533332 5.181088 36 H 4.822413 3.918335 5.456520 3.125503 5.120334 37 H 3.893442 4.632063 7.088372 3.854927 5.911120 38 H 5.145241 4.566424 6.340696 0.976644 2.465662 39 H 6.426918 4.495215 4.501535 2.331751 3.833092 40 H 6.972796 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369356 42 H 5.780651 3.092725 5.749157 4.832921 2.128637 43 H 2.449417 6.824757 11.106475 6.073592 6.613246 44 H 7.958348 6.125998 6.627463 4.578682 3.128731 45 H 4.435366 8.713587 12.651217 6.959361 8.009023 46 H 4.893290 7.393043 10.047439 3.846400 5.986216 47 H 6.780830 10.862105 14.484283 8.413340 9.692265 48 H 7.109437 9.856190 12.292658 6.110776 8.122948 6 7 8 9 10 6 N 0.000000 7 N 5.116968 0.000000 8 N 6.985033 2.255330 0.000000 9 N 7.602955 10.708576 12.824536 0.000000 10 C 3.191119 2.945122 4.383069 10.307865 0.000000 11 C 2.483664 4.439019 5.825763 10.025288 1.556553 12 C 3.571654 2.419601 3.596771 10.384712 1.549791 13 C 4.631377 3.311416 4.125779 11.733294 1.531780 14 C 3.005312 5.365015 6.865209 10.069483 2.546772 15 C 1.297557 4.891398 6.464119 8.861604 2.529176 16 C 5.501058 4.152134 4.297596 12.858753 2.570172 17 C 5.440751 3.592337 4.418372 12.084937 2.544919 18 C 1.375819 5.982473 7.793477 6.859209 4.382315 19 C 6.832177 5.042018 4.744574 14.146499 3.860738 20 C 6.783101 4.579557 4.853640 13.434258 3.840023 21 C 6.065233 2.199277 1.324105 12.360280 3.507254 22 C 2.314948 6.420908 7.942944 7.768041 4.753042 23 C 7.360782 5.196078 4.986794 14.384177 4.326846 24 C 2.448970 6.709114 8.678044 5.391744 5.484659 25 C 6.430828 1.323535 1.353612 11.832519 4.039363 26 C 3.734747 7.909702 9.798990 4.832229 6.781623 27 C 2.827976 6.495343 8.631457 4.832497 5.530227 28 C 4.870162 8.771595 10.742720 3.509812 7.876574 29 C 4.212084 7.515399 9.685215 3.509884 6.823791 30 C 5.063464 8.597868 10.693255 2.592093 7.897520 31 C 6.457866 9.732467 11.845222 1.163531 9.213741 32 H 3.327937 4.925424 5.933477 10.929982 2.141521 33 H 2.999017 2.717506 4.209073 9.417877 2.165549 34 H 4.022424 3.298834 3.917536 11.047816 2.202770 35 H 2.764330 5.292281 7.051379 9.268692 2.819047 36 H 4.039501 5.460162 6.747518 11.021521 2.763134 37 H 3.252207 6.374544 7.830129 10.137906 3.497058 38 H 3.752264 1.945369 4.033810 9.614898 1.929741 39 H 5.198976 3.496370 4.752039 11.357765 2.709138 40 H 7.576607 5.867034 5.273907 15.005166 4.724270 41 H 7.518788 5.168989 5.457161 13.820714 4.711580 42 H 6.402804 3.227060 2.154164 12.972621 3.908193 43 H 3.358825 7.255786 8.682406 7.738195 5.766146 44 H 7.142327 2.102566 2.149662 12.019675 4.873400 45 H 4.093841 8.330760 10.071649 5.636196 7.082028 46 H 2.452244 5.727582 7.916764 5.653464 4.738201 47 H 5.836950 9.732961 11.645732 3.491018 8.861988 48 H 4.845886 7.643971 9.863103 3.491091 7.148431 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060947 0.000000 15 C 1.502804 2.891944 3.854835 2.489372 0.000000 16 C 3.163055 3.070240 1.395389 3.827978 4.486768 17 C 3.560773 3.635430 1.395885 3.611166 4.890499 18 C 3.665164 4.403767 5.861122 4.277690 2.217222 19 C 4.445707 4.370804 2.449854 4.851794 5.829123 20 C 4.740600 4.792197 2.440261 4.674863 6.151835 21 C 4.803709 2.523871 3.402008 5.991540 5.400924 22 C 3.912917 4.503588 6.154381 4.781117 2.437235 23 C 5.074266 5.062726 2.795202 5.183462 6.522001 24 C 4.924504 5.527303 6.982489 5.318031 3.578016 25 C 5.570225 3.465678 4.006427 6.469720 6.135867 26 C 6.153943 6.679932 8.288187 6.583045 4.722113 27 C 5.200572 5.762583 6.971109 5.365771 4.115719 28 C 7.344183 7.806658 9.382506 7.655694 5.970253 29 C 6.562179 7.034707 8.236531 6.632466 5.501239 30 C 7.522263 7.964029 9.362688 7.679844 6.298477 31 C 8.895428 9.286730 10.656453 8.982928 7.708679 32 H 1.094787 2.806607 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187906 2.617941 34 H 2.745377 1.088793 2.861093 4.219335 3.076704 35 H 2.163939 4.187557 3.522365 1.090994 2.739770 36 H 2.169375 4.235452 2.686805 1.093193 3.442191 37 H 2.165098 4.704677 4.007955 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785981 3.728876 39 H 3.745763 3.881457 2.131142 3.614355 4.907272 40 H 5.161830 5.049957 3.426965 5.636678 6.479467 41 H 5.623755 5.704731 3.426533 5.379608 7.006921 42 H 4.969324 2.862407 3.711437 6.238342 5.568105 43 H 4.949668 5.363950 7.153194 5.830697 3.498211 44 H 6.419493 4.448425 4.798488 7.183215 6.978390 45 H 6.339643 6.866902 8.569955 6.883334 4.849160 46 H 4.546824 5.147750 6.111162 4.615955 3.708903 47 H 8.285536 8.718618 10.374656 8.627666 6.868261 48 H 7.027460 7.462273 8.476174 6.967888 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620363 6.751628 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439583 4.090595 6.840086 4.147095 4.710097 22 C 6.648415 7.243113 1.373371 8.011241 8.523771 23 C 2.370385 2.387639 8.613774 1.388702 1.387840 24 C 7.880777 7.709656 1.467740 9.232258 9.085487 25 C 4.602657 4.080866 7.279425 5.197965 4.728865 26 C 9.106527 9.076494 2.508205 10.473300 10.449352 27 C 8.053266 7.460672 2.478545 9.350373 8.835407 28 C 10.292847 10.057036 3.777479 11.649382 11.439944 29 C 9.369542 8.619358 3.758526 10.646388 9.979763 30 C 10.413983 9.856069 4.267157 11.731383 11.230699 31 C 11.753564 11.064910 5.695691 13.054032 12.426615 32 H 2.755104 3.856805 4.315359 3.989102 4.830074 33 H 4.123331 4.468719 3.612491 5.446812 5.718653 34 H 2.909211 4.161339 4.713261 4.189207 5.156162 35 H 4.551101 3.809528 4.075133 5.572803 4.968542 36 H 3.362506 2.986333 5.339821 4.149290 3.837071 37 H 4.553008 4.616685 4.323600 5.522062 5.572668 38 H 3.982395 2.866324 4.858346 5.029645 4.178773 39 H 3.355127 1.084346 6.524279 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857334 3.404480 1.084607 42 H 3.347720 4.591197 7.109589 3.980434 5.090117 43 H 7.567207 8.278965 2.219678 8.921789 9.548362 44 H 5.483426 4.605838 7.994869 5.958155 5.140192 45 H 9.245726 9.484182 2.740927 10.617957 10.833674 46 H 7.274386 6.487867 2.665989 8.525301 7.850750 47 H 11.234231 11.094222 4.655314 12.600591 12.476503 48 H 9.696814 8.688763 4.628169 10.915091 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853816 0.000000 23 C 4.711892 8.834995 0.000000 24 C 7.859884 2.536360 9.745295 0.000000 25 C 2.089800 7.649704 5.229696 8.000067 0.000000 26 C 8.956141 3.029971 11.059050 1.403609 9.169454 27 C 7.982685 3.768179 9.669794 1.403615 7.768150 28 C 10.003095 4.411596 12.148169 2.425137 10.004570 29 C 9.138493 4.951270 10.892316 2.425992 8.732555 30 C 10.088143 5.212569 12.075768 2.799652 9.808532 31 C 11.323448 6.617428 13.335113 4.228213 10.894341 32 H 4.797791 4.233791 4.856987 5.688929 5.924571 33 H 3.247336 3.775204 6.101400 4.630860 3.889929 34 H 2.645798 4.497213 5.139896 5.981271 4.132591 35 H 6.304749 4.871473 5.719503 4.864056 6.452100 36 H 5.961846 5.803190 4.323042 6.375253 6.415448 37 H 6.876157 4.697792 5.948932 5.370477 7.496867 38 H 3.671178 5.579699 5.076068 5.536362 3.129335 39 H 4.554651 7.206488 3.375042 7.309913 4.103673 40 H 4.637373 8.530620 2.164082 9.965334 5.932465 41 H 5.520209 9.390014 2.146713 9.746085 5.204379 42 H 1.080769 6.922274 4.803377 8.247401 3.149698 43 H 7.584216 1.081200 9.807875 2.945857 8.443372 44 H 3.135141 8.478650 5.778259 8.578723 1.081214 45 H 9.135249 2.738690 11.322551 2.164548 9.573057 46 H 7.324560 4.028948 8.748525 2.148134 7.000800 47 H 10.886020 5.076699 13.148448 3.409854 10.946957 48 H 9.440725 5.892827 11.027256 3.411061 8.805914 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411903 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810348 6.134353 8.076459 7.512714 8.386275 33 H 5.731520 4.910486 6.825339 6.149707 7.007695 34 H 7.024369 6.427533 8.244136 7.740378 8.562615 35 H 6.187675 4.660768 7.125543 5.841398 6.979684 36 H 7.661093 6.340304 8.715454 7.574328 8.680302 37 H 6.510422 5.573911 7.606962 6.818179 7.743874 38 H 6.874745 5.163502 7.721812 6.239474 7.448168 39 H 8.704011 6.881464 9.575355 7.946205 9.241392 40 H 11.149879 10.190484 12.375359 11.514542 12.545499 41 H 11.133041 9.363884 12.047863 10.426338 11.729282 42 H 9.278998 8.530607 10.407893 9.744368 10.622026 43 H 2.927628 4.311124 4.259504 5.312225 5.292655 44 H 9.750783 8.196446 10.477610 9.042354 10.155600 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322539 3.301128 0.000000 34 H 9.925545 2.578090 1.778482 0.000000 35 H 8.218951 3.061666 4.289295 4.727585 0.000000 36 H 9.955214 2.501238 4.743042 4.520137 1.775669 37 H 9.049752 2.483911 4.905943 4.855760 1.774303 38 H 8.613326 4.033232 2.566555 3.473929 3.486810 39 H 10.381139 4.310101 4.507687 4.621381 3.490814 40 H 13.895140 4.521076 6.126002 4.662601 6.452917 41 H 12.859400 5.808301 6.570003 6.159630 5.525939 42 H 11.905158 4.726803 3.641127 2.544267 6.711850 43 H 6.626686 5.172363 4.590709 5.262709 5.934189 44 H 11.147078 6.857674 4.779879 5.184206 7.047452 45 H 4.583094 6.842693 5.943352 7.047375 6.647484 46 H 4.597680 5.562935 4.412185 5.915225 3.817475 47 H 2.673674 8.957273 7.720328 9.090124 8.141649 48 H 2.673386 8.041529 6.636284 8.266499 6.066379 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983290 4.821818 0.000000 39 H 3.133472 4.671951 2.394815 0.000000 40 H 4.961533 6.181015 6.006831 4.954202 0.000000 41 H 4.504959 6.274168 4.731747 2.501129 4.303173 42 H 6.195804 7.016034 4.496752 5.225021 4.233964 43 H 6.849209 5.674941 6.556680 8.261198 9.375896 44 H 7.091620 8.242644 3.648090 4.460370 6.723914 45 H 7.970092 6.712331 7.409543 9.223196 11.207064 46 H 5.513628 4.974545 4.242454 5.853895 9.416089 47 H 9.700363 8.515577 8.757386 10.637764 13.290265 48 H 7.821832 7.237783 6.324308 7.910286 11.839777 41 42 43 44 45 41 H 0.000000 42 H 5.989941 0.000000 43 H 10.432907 7.586884 0.000000 44 H 5.409550 4.166841 9.274841 0.000000 45 H 11.589675 9.337604 2.281343 10.236749 0.000000 46 H 8.334580 7.935118 4.777521 7.400582 4.298856 47 H 13.105030 11.246230 4.716266 11.429156 2.459481 48 H 10.351820 10.135701 6.332060 8.995377 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937406162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394809717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2446 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001261 -0.000001736 -0.000001337 2 9 0.000000875 -0.000001204 0.000001048 3 9 -0.000000629 0.000000893 0.000002682 4 8 -0.000000531 0.000000828 0.000000632 5 7 0.000000538 -0.000000503 0.000002108 6 7 0.000000115 -0.000000187 -0.000001315 7 7 -0.000000305 0.000000184 0.000002713 8 7 0.000000203 -0.000000361 0.000003935 9 7 -0.000000861 0.000001201 -0.000003344 10 6 -0.000000038 0.000000117 0.000000549 11 6 0.000000222 -0.000000285 -0.000000583 12 6 0.000000460 -0.000000756 0.000001174 13 6 -0.000000102 0.000000275 0.000001173 14 6 -0.000000384 0.000000596 -0.000001222 15 6 0.000000458 -0.000000576 -0.000001257 16 6 0.000000267 -0.000000373 0.000001426 17 6 -0.000000892 0.000001121 0.000001359 18 6 0.000000647 -0.000000651 -0.000001809 19 6 -0.000000044 -0.000000178 0.000001768 20 6 -0.000000975 0.000001330 0.000002031 21 6 0.000000545 -0.000000891 0.000003221 22 6 0.000001144 -0.000001547 -0.000002035 23 6 -0.000000510 0.000000687 0.000002131 24 6 0.000000162 -0.000000315 -0.000002199 25 6 -0.000000062 0.000000104 0.000003745 26 6 0.000000447 -0.000000772 -0.000002825 27 6 -0.000000402 0.000000510 -0.000001733 28 6 0.000000320 -0.000000442 -0.000002931 29 6 -0.000000881 0.000000983 -0.000002322 30 6 -0.000000412 0.000000427 -0.000002693 31 6 -0.000000193 0.000001026 -0.000003320 32 1 0.000000489 -0.000000734 -0.000000563 33 1 0.000000555 -0.000000823 0.000000861 34 1 0.000000936 -0.000001349 0.000001154 35 1 -0.000000734 0.000001066 -0.000001320 36 1 -0.000000601 0.000000832 -0.000000903 37 1 -0.000000218 0.000000348 -0.000002082 38 1 -0.000000615 0.000000778 0.000001283 39 1 -0.000001179 0.000001606 0.000001334 40 1 0.000000458 -0.000000674 0.000001998 41 1 -0.000001434 0.000001993 0.000002307 42 1 0.000000989 -0.000001573 0.000003183 43 1 0.000001511 -0.000002118 -0.000002201 44 1 -0.000000595 0.000000715 0.000004238 45 1 0.000001089 -0.000001429 -0.000003051 46 1 -0.000000617 0.000000943 -0.000001434 47 1 0.000000620 -0.000000743 -0.000003577 48 1 -0.000001097 0.000001657 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000046 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -2.55D-11 DEPred=-9.54D-11 R= 2.67D-01 Trust test= 2.67D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.28611468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90414 0.09586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 -0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 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0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 -0.00000 0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13916 D101 -3.13172 -0.00000 0.00000 -0.00000 0.00000 -3.13171 D102 0.02247 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13343 -0.00000 -0.00000 0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 -0.00000 0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 -0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 -0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 -0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 -0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.746219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633141 2.627135 2 9 0 -3.562612 -1.017870 1.751509 3 9 0 -6.953662 -0.906172 -1.480683 4 8 0 -0.769906 0.275539 -1.203641 5 7 0 -2.138730 1.986179 0.763979 6 7 0 1.556310 -1.068449 0.257636 7 7 0 -1.855243 2.696676 -0.349386 8 7 0 -3.726359 3.486140 0.631526 9 7 0 8.613558 0.928138 -1.745816 10 6 0 -1.497813 -0.216172 -0.101796 11 6 0 -0.873096 -1.582571 0.305070 12 6 0 -1.381764 0.793725 1.068029 13 6 0 -2.971745 -0.418645 -0.466322 14 6 0 -0.802284 -2.536259 -0.888866 15 6 0 0.489295 -1.406013 0.914281 16 6 0 -3.934333 -0.803299 0.467796 17 6 0 -3.417795 -0.208309 -1.772191 18 6 0 2.655886 -0.964245 1.077972 19 6 0 -5.274497 -0.973783 0.158928 20 6 0 -4.752364 -0.368217 -2.134172 21 6 0 -3.260851 2.458889 1.325291 22 6 0 2.411823 -1.233746 2.402341 23 6 0 -5.660378 -0.748561 -1.155934 24 6 0 3.943017 -0.572129 0.491626 25 6 0 -2.836127 3.584627 -0.383389 26 6 0 5.139552 -0.645153 1.221756 27 6 0 3.982837 -0.109118 -0.832825 28 6 0 6.342446 -0.258842 0.652498 29 6 0 5.180350 0.278353 -1.413925 30 6 0 6.367805 0.206454 -0.671242 31 6 0 7.605524 0.604032 -1.263501 32 1 0 -1.531109 -2.008905 1.069149 33 1 0 -0.331242 1.063724 1.198428 34 1 0 -1.765281 0.383517 2.000829 35 1 0 -0.133754 -2.135262 -1.652107 36 1 0 -1.794014 -2.674826 -1.327436 37 1 0 -0.424523 -3.511302 -0.570388 38 1 0 -0.985361 1.225206 -1.278114 39 1 0 -2.686371 0.082940 -2.517844 40 1 0 -5.988726 -1.269204 0.918763 41 1 0 -5.088830 -0.202985 -3.151945 42 1 0 -3.686927 2.036020 2.224014 43 1 0 3.095116 -1.209397 3.239903 44 1 0 -2.900636 4.328054 -1.165808 45 1 0 5.137214 -1.017719 2.241086 46 1 0 3.057360 -0.055736 -1.396078 47 1 0 7.264103 -0.319663 1.222209 48 1 0 5.203984 0.638300 -2.437565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770987 4.686018 0.000000 4 O 4.545753 4.266735 6.301748 0.000000 5 N 4.998360 3.467992 6.048782 2.944741 0.000000 6 N 2.562173 5.332690 8.687216 3.058254 4.820837 7 N 5.869893 4.596382 6.344622 2.787403 1.350834 8 N 7.094548 4.644060 5.845453 4.734598 2.188148 9 N 9.345254 12.817072 15.677160 9.421743 11.091900 10 C 3.815820 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105570 6.373359 2.395711 3.814237 12 C 3.593763 2.916354 6.358588 2.409020 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826789 14 C 3.952731 4.110534 6.391156 2.829548 4.997042 15 C 1.749197 4.155665 7.834749 2.983085 4.293724 16 C 5.234937 1.353564 3.594928 3.737806 3.330630 17 C 6.233202 3.618401 3.615846 2.751122 3.589421 18 C 2.536747 6.255098 9.944522 4.298707 5.638435 19 C 6.554622 2.338548 2.347870 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557800 21 C 5.883946 3.515761 5.730094 4.167412 1.340777 22 C 1.712540 6.013656 10.143840 5.040283 5.810308 23 C 7.505851 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623677 11.078773 5.079775 6.603542 25 C 7.016628 5.125286 6.190753 3.986496 2.087547 26 C 4.702805 8.726237 12.394238 6.453830 7.752862 27 C 4.966827 8.027353 10.984627 4.782680 6.664356 28 C 6.077176 9.994704 13.481691 7.369964 8.773990 29 C 6.285540 9.388266 12.191875 5.953971 7.824888 30 C 6.759531 10.294749 13.392334 7.157872 8.808429 31 C 8.184085 11.681101 14.638913 8.382083 10.048458 32 H 2.797448 2.361095 6.092762 3.311147 4.052533 33 H 3.241745 3.883386 7.410437 2.565852 2.075255 34 H 3.293182 2.292694 6.379931 3.357240 2.058589 35 H 4.400677 4.958853 6.931896 2.533332 5.181088 36 H 4.822413 3.918334 5.456518 3.125504 5.120333 37 H 3.893441 4.632063 7.088371 3.854928 5.911120 38 H 5.145242 4.566424 6.340695 0.976644 2.465661 39 H 6.426918 4.495215 4.501535 2.331751 3.833092 40 H 6.972797 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369356 42 H 5.780654 3.092727 5.749159 4.832921 2.128638 43 H 2.449417 6.824759 11.106476 6.073592 6.613248 44 H 7.958349 6.125999 6.627465 4.578681 3.128731 45 H 4.435367 8.713590 12.651217 6.959363 8.009034 46 H 4.893290 7.393040 10.047436 3.846393 5.986203 47 H 6.780830 10.862109 14.484283 8.413341 9.692273 48 H 7.109436 9.856188 12.292655 6.110771 8.122938 6 7 8 9 10 6 N 0.000000 7 N 5.116967 0.000000 8 N 6.985033 2.255330 0.000000 9 N 7.602955 10.708574 12.824535 0.000000 10 C 3.191118 2.945122 4.383069 10.307864 0.000000 11 C 2.483664 4.439018 5.825763 10.025288 1.556553 12 C 3.571654 2.419602 3.596771 10.384713 1.549791 13 C 4.631376 3.311416 4.125781 11.733293 1.531780 14 C 3.005312 5.365014 6.865210 10.069484 2.546771 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501058 4.152135 4.297598 12.858753 2.570172 17 C 5.440750 3.592337 4.418374 12.084936 2.544919 18 C 1.375819 5.982473 7.793478 6.859209 4.382315 19 C 6.832177 5.042019 4.744576 14.146499 3.860738 20 C 6.783100 4.579557 4.853642 13.434257 3.840023 21 C 6.065233 2.199277 1.324105 12.360279 3.507255 22 C 2.314948 6.420909 7.942946 7.768041 4.753042 23 C 7.360781 5.196078 4.986797 14.384176 4.326846 24 C 2.448970 6.709114 8.678044 5.391744 5.484659 25 C 6.430828 1.323535 1.353611 11.832517 4.039363 26 C 3.734746 7.909708 9.798997 4.832230 6.781624 27 C 2.827976 6.495335 8.631449 4.832498 5.530224 28 C 4.870161 8.771600 10.742726 3.509812 7.876575 29 C 4.212084 7.515392 9.685207 3.509885 6.823789 30 C 5.063464 8.597867 10.693254 2.592093 7.897520 31 C 6.457866 9.732466 11.845220 1.163531 9.213741 32 H 3.327937 4.925424 5.933478 10.929983 2.141521 33 H 2.999018 2.717506 4.209074 9.417877 2.165549 34 H 4.022425 3.298834 3.917536 11.047818 2.202770 35 H 2.764331 5.292280 7.051379 9.268693 2.819047 36 H 4.039501 5.460162 6.747518 11.021522 2.763134 37 H 3.252207 6.374543 7.830129 10.137908 3.497058 38 H 3.752263 1.945368 4.033809 9.614898 1.929741 39 H 5.198974 3.496370 4.752040 11.357764 2.709138 40 H 7.576607 5.867034 5.273909 15.005166 4.724270 41 H 7.518787 5.168990 5.457163 13.820712 4.711580 42 H 6.402805 3.227060 2.154165 12.972621 3.908194 43 H 3.358825 7.255788 8.682409 7.738195 5.766146 44 H 7.142326 2.102566 2.149661 12.019672 4.873400 45 H 4.093839 8.330771 10.071661 5.636197 7.082030 46 H 2.452246 5.727566 7.916749 5.653465 4.738196 47 H 5.836949 9.732969 11.645742 3.491018 8.861990 48 H 4.845887 7.643958 9.863090 3.491092 7.148427 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060946 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163055 3.070240 1.395389 3.827978 4.486768 17 C 3.560773 3.635430 1.395885 3.611165 4.890498 18 C 3.665163 4.403768 5.861122 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851793 5.829123 20 C 4.740599 4.792197 2.440261 4.674861 6.151835 21 C 4.803710 2.523871 3.402009 5.991540 5.400925 22 C 3.912917 4.503590 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183460 6.522001 24 C 4.924504 5.527304 6.982489 5.318031 3.578016 25 C 5.570225 3.465678 4.006427 6.469720 6.135867 26 C 6.153942 6.679937 8.288187 6.583041 4.722112 27 C 5.200572 5.762578 6.971107 5.365775 4.115720 28 C 7.344182 7.806662 9.382507 7.655691 5.970252 29 C 6.562179 7.034703 8.236529 6.632469 5.501239 30 C 7.522263 7.964029 9.362688 7.679845 6.298477 31 C 8.895429 9.286730 10.656452 8.982930 7.708679 32 H 1.094787 2.806607 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187906 2.617941 34 H 2.745377 1.088794 2.861093 4.219335 3.076705 35 H 2.163939 4.187557 3.522364 1.090994 2.739770 36 H 2.169375 4.235452 2.686805 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785981 3.728876 39 H 3.745763 3.881457 2.131143 3.614355 4.907272 40 H 5.161830 5.049957 3.426965 5.636677 6.479467 41 H 5.623755 5.704731 3.426533 5.379607 7.006921 42 H 4.969325 2.862407 3.711438 6.238343 5.568107 43 H 4.949668 5.363952 7.153195 5.830697 3.498211 44 H 6.419493 4.448425 4.798489 7.183215 6.978390 45 H 6.339641 6.866911 8.569957 6.883328 4.849159 46 H 4.546825 5.147741 6.111158 4.615963 3.708904 47 H 8.285535 8.718624 10.374657 8.627661 6.868261 48 H 7.027461 7.462266 8.476170 6.967894 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620363 6.751628 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439585 4.090596 6.840088 4.147097 4.710098 22 C 6.648417 7.243113 1.373371 8.011242 8.523771 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880777 7.709655 1.467740 9.232258 9.085486 25 C 4.602658 4.080867 7.279425 5.197967 4.728867 26 C 9.106528 9.076494 2.508204 10.473301 10.449352 27 C 8.053265 7.460670 2.478545 9.350372 8.835405 28 C 10.292848 10.057036 3.777478 11.649383 11.439943 29 C 9.369540 8.619356 3.758526 10.646387 9.979761 30 C 10.413983 9.856068 4.267156 11.731383 11.230698 31 C 11.753564 11.064910 5.695692 13.054032 12.426614 32 H 2.755104 3.856805 4.315359 3.989102 4.830074 33 H 4.123331 4.468720 3.612493 5.446813 5.718654 34 H 2.909210 4.161339 4.713263 4.189207 5.156162 35 H 4.551100 3.809526 4.075133 5.572802 4.968540 36 H 3.362505 2.986332 5.339821 4.149288 3.837070 37 H 4.553007 4.616684 4.323599 5.522061 5.572667 38 H 3.982394 2.866324 4.858346 5.029645 4.178773 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404480 1.084606 42 H 3.347721 4.591198 7.109590 3.980436 5.090118 43 H 7.567208 8.278966 2.219677 8.921790 9.548362 44 H 5.483427 4.605839 7.994869 5.958156 5.140194 45 H 9.245729 9.484183 2.740927 10.617959 10.833674 46 H 7.274383 6.487864 2.665989 8.525298 7.850747 47 H 11.234234 11.094223 4.655314 12.600593 12.476503 48 H 9.696812 8.688759 4.628169 10.915088 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711894 8.834996 0.000000 24 C 7.859885 2.536360 9.745295 0.000000 25 C 2.089800 7.649706 5.229698 8.000067 0.000000 26 C 8.956147 3.029972 11.059050 1.403609 9.169460 27 C 7.982678 3.768178 9.669792 1.403615 7.768141 28 C 10.003101 4.411596 12.148170 2.425137 10.004575 29 C 9.138486 4.951269 10.892313 2.425992 8.732546 30 C 10.088143 5.212569 12.075767 2.799652 9.808531 31 C 11.323447 6.617428 13.335112 4.228213 10.894339 32 H 4.797791 4.233791 4.856987 5.688929 5.924571 33 H 3.247336 3.775206 6.101400 4.630861 3.889929 34 H 2.645799 4.497216 5.139896 5.981272 4.132591 35 H 6.304749 4.871472 5.719501 4.864056 6.452100 36 H 5.961846 5.803190 4.323040 6.375252 6.415448 37 H 6.876158 4.697791 5.948931 5.370476 7.496867 38 H 3.671178 5.579700 5.076068 5.536362 3.129335 39 H 4.554652 7.206488 3.375042 7.309912 4.103674 40 H 4.637375 8.530621 2.164082 9.965334 5.932467 41 H 5.520210 9.390014 2.146713 9.746083 5.204381 42 H 1.080769 6.922277 4.803379 8.247402 3.149698 43 H 7.584219 1.081200 9.807876 2.945857 8.443374 44 H 3.135141 8.478651 5.778261 8.578722 1.081214 45 H 9.135261 2.738691 11.322552 2.164547 9.573068 46 H 7.324547 4.028947 8.748522 2.148134 7.000784 47 H 10.886030 5.076699 13.148449 3.409854 10.946967 48 H 9.440713 5.892826 11.027253 3.411061 8.805900 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076458 7.512715 8.386275 33 H 5.731526 4.910481 6.825345 6.149703 7.007696 34 H 7.024375 6.427530 8.244141 7.740375 8.562616 35 H 6.187671 4.660773 7.125540 5.841402 6.979685 36 H 7.661089 6.340307 8.715451 7.574331 8.680302 37 H 6.510416 5.573917 7.606958 6.818185 7.743875 38 H 6.874748 5.163497 7.721815 6.239469 7.448168 39 H 8.704011 6.881461 9.575355 7.946202 9.241390 40 H 11.149880 10.190482 12.375360 11.514540 12.545499 41 H 11.133040 9.363881 12.047862 10.426335 11.729280 42 H 9.279005 8.530601 10.407899 9.744362 10.622026 43 H 2.927629 4.311122 4.259504 5.312223 5.292654 44 H 9.750789 8.196437 10.477615 9.042344 10.155598 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322540 3.301127 0.000000 34 H 9.925546 2.578089 1.778482 0.000000 35 H 8.218952 3.061666 4.289295 4.727585 0.000000 36 H 9.955215 2.501238 4.743042 4.520137 1.775669 37 H 9.049753 2.483911 4.905943 4.855760 1.774303 38 H 8.613326 4.033232 2.566556 3.473929 3.486811 39 H 10.381138 4.310101 4.507688 4.621381 3.490813 40 H 13.895141 4.521076 6.126002 4.662600 6.452916 41 H 12.859398 5.808301 6.570003 6.159630 5.525937 42 H 11.905158 4.726804 3.641127 2.544268 6.711850 43 H 6.626686 5.172363 4.590711 5.262712 5.934188 44 H 11.147075 6.857674 4.779880 5.184206 7.047452 45 H 4.583095 6.842691 5.943362 7.047385 6.647477 46 H 4.597680 5.562937 4.412174 5.915217 3.817485 47 H 2.673675 8.957272 7.720336 9.090131 8.141645 48 H 2.673386 8.041530 6.636276 8.266493 6.066386 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983290 4.821818 0.000000 39 H 3.133472 4.671950 2.394815 0.000000 40 H 4.961532 6.181014 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731747 2.501129 4.303173 42 H 6.195804 7.016035 4.496752 5.225022 4.233966 43 H 6.849209 5.674940 6.556681 8.261198 9.375898 44 H 7.091620 8.242644 3.648090 4.460371 6.723916 45 H 7.970086 6.712321 7.409549 9.223196 11.207066 46 H 5.513635 4.974556 4.242444 5.853891 9.416086 47 H 9.700359 8.515570 8.757391 10.637764 13.290267 48 H 7.821838 7.237792 6.324301 7.910283 11.839775 41 42 43 44 45 41 H 0.000000 42 H 5.989942 0.000000 43 H 10.432907 7.586887 0.000000 44 H 5.409552 4.166842 9.274842 0.000000 45 H 11.589674 9.337616 2.281347 10.236760 0.000000 46 H 8.334577 7.935107 4.777519 7.400565 4.298856 47 H 13.105029 11.246239 4.716267 11.429165 2.459481 48 H 10.351817 10.135691 6.332058 8.995361 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936557389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393960962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2841 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001278 -0.000001729 -0.000001345 2 9 0.000000868 -0.000001196 0.000001029 3 9 -0.000000642 0.000000892 0.000002680 4 8 -0.000000550 0.000000788 0.000000625 5 7 0.000000393 -0.000000451 0.000002189 6 7 0.000000083 -0.000000216 -0.000001382 7 7 -0.000000214 0.000000215 0.000002688 8 7 0.000000202 -0.000000488 0.000004029 9 7 -0.000000787 0.000001209 -0.000003383 10 6 -0.000000061 0.000000077 0.000000543 11 6 0.000000192 -0.000000253 -0.000000593 12 6 0.000000462 -0.000000771 0.000001198 13 6 -0.000000170 0.000000264 0.000001197 14 6 -0.000000375 0.000000598 -0.000001247 15 6 0.000000450 -0.000000588 -0.000001225 16 6 0.000000259 -0.000000357 0.000001317 17 6 -0.000000848 0.000001113 0.000001445 18 6 0.000000608 -0.000000659 -0.000001800 19 6 0.000000031 -0.000000176 0.000001785 20 6 -0.000000966 0.000001337 0.000002019 21 6 0.000000538 -0.000000907 0.000003256 22 6 0.000001127 -0.000001564 -0.000001948 23 6 -0.000000539 0.000000669 0.000002199 24 6 0.000000196 -0.000000304 -0.000002200 25 6 -0.000000048 0.000000119 0.000003692 26 6 0.000000553 -0.000000746 -0.000002819 27 6 -0.000000333 0.000000543 -0.000001830 28 6 0.000000356 -0.000000330 -0.000003178 29 6 -0.000000609 0.000000962 -0.000002213 30 6 -0.000000296 0.000000475 -0.000002766 31 6 -0.000000685 0.000000873 -0.000003081 32 1 0.000000504 -0.000000731 -0.000000571 33 1 0.000000563 -0.000000807 0.000000869 34 1 0.000000946 -0.000001326 0.000001112 35 1 -0.000000745 0.000001059 -0.000001307 36 1 -0.000000590 0.000000833 -0.000000897 37 1 -0.000000214 0.000000345 -0.000002078 38 1 -0.000000601 0.000000815 0.000001277 39 1 -0.000001168 0.000001616 0.000001326 40 1 0.000000460 -0.000000677 0.000001985 41 1 -0.000001448 0.000002002 0.000002274 42 1 0.000001027 -0.000001536 0.000003099 43 1 0.000001514 -0.000002111 -0.000002194 44 1 -0.000000589 0.000000724 0.000004221 45 1 0.000001073 -0.000001416 -0.000003017 46 1 -0.000000649 0.000000924 -0.000001447 47 1 0.000000564 -0.000000730 -0.000003575 48 1 -0.000001119 0.000001617 -0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004221 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000027 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= -1.18D-11 DEPred=-1.75D-12 R= 6.77D+00 Trust test= 6.77D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.56663398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30551 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 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2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 -0.00000 0.00000 0.00001 0.00001 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34132 D8 3.00614 -0.00000 0.00000 -0.00001 -0.00001 3.00613 D9 0.01314 -0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 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3.13916 D101 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12117 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000417 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.964551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633081 2.627140 2 9 0 -3.562621 -1.017904 1.751489 3 9 0 -6.953641 -0.906191 -1.480735 4 8 0 -0.769901 0.275593 -1.203605 5 7 0 -2.138773 1.986177 0.764029 6 7 0 1.556323 -1.068440 0.257632 7 7 0 -1.855279 2.696702 -0.349316 8 7 0 -3.726439 3.486098 0.631567 9 7 0 8.613594 0.928020 -1.745861 10 6 0 -1.497815 -0.216147 -0.101779 11 6 0 -0.873087 -1.582548 0.305068 12 6 0 -1.381790 0.793730 1.068066 13 6 0 -2.971740 -0.418631 -0.466324 14 6 0 -0.802268 -2.536217 -0.888882 15 6 0 0.489303 -1.405985 0.914279 16 6 0 -3.934332 -0.803314 0.467777 17 6 0 -3.417780 -0.208275 -1.772193 18 6 0 2.655896 -0.964221 1.077971 19 6 0 -5.274492 -0.973811 0.158892 20 6 0 -4.752343 -0.368193 -2.134191 21 6 0 -3.260919 2.458847 1.325325 22 6 0 2.411826 -1.233694 2.402344 23 6 0 -5.660362 -0.748569 -1.155969 24 6 0 3.943031 -0.572129 0.491619 25 6 0 -2.836186 3.584627 -0.383325 26 6 0 5.139554 -0.645072 1.221777 27 6 0 3.982869 -0.109225 -0.832868 28 6 0 6.342453 -0.258790 0.652508 29 6 0 5.180387 0.278217 -1.413979 30 6 0 6.367829 0.206397 -0.671269 31 6 0 7.605554 0.603942 -1.263539 32 1 0 -1.531096 -2.008898 1.069141 33 1 0 -0.331274 1.063743 1.198475 34 1 0 -1.765307 0.383502 2.000857 35 1 0 -0.133746 -2.135201 -1.652121 36 1 0 -1.793997 -2.674790 -1.327451 37 1 0 -0.424493 -3.511260 -0.570421 38 1 0 -0.985367 1.225259 -1.278065 39 1 0 -2.686354 0.082999 -2.517834 40 1 0 -5.988724 -1.269256 0.918715 41 1 0 -5.088801 -0.202946 -3.151963 42 1 0 -3.687003 2.035947 2.224030 43 1 0 3.095114 -1.209338 3.239909 44 1 0 -2.900697 4.328068 -1.165731 45 1 0 5.137205 -1.017549 2.241139 46 1 0 3.057402 -0.055903 -1.396143 47 1 0 7.264100 -0.319548 1.222242 48 1 0 5.204034 0.638079 -2.437648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686019 0.000000 4 O 4.545724 4.266732 6.301750 0.000000 5 N 4.998325 3.467986 6.048778 2.944740 0.000000 6 N 2.562173 5.332705 8.687216 3.058261 4.820877 7 N 5.869852 4.596379 6.344622 2.787404 1.350834 8 N 7.094515 4.644038 5.845413 4.734587 2.188148 9 N 9.345257 12.817109 15.677163 9.421767 11.092008 10 C 3.815801 2.888051 5.669543 1.409145 2.451669 11 C 2.840293 3.105568 6.373358 2.395711 3.814237 12 C 3.593729 2.916352 6.358588 2.409017 1.444781 13 C 4.998336 2.372122 4.137907 2.423556 2.826784 14 C 3.952749 4.110521 6.391139 2.829554 4.997041 15 C 1.749198 4.155672 7.834749 2.983075 4.293731 16 C 5.234936 1.353564 3.594928 3.737805 3.330625 17 C 6.233192 3.618400 3.615847 2.751124 3.589415 18 C 2.536747 6.255115 9.944524 4.298700 5.638463 19 C 6.554625 2.338549 2.347870 4.869163 4.354361 20 C 7.394284 4.115346 2.358422 4.140084 4.557795 21 C 5.883916 3.515741 5.730065 4.167404 1.340777 22 C 1.712540 6.013667 10.143842 5.040259 5.810301 23 C 7.505851 3.595327 1.342716 4.996777 4.854567 24 C 3.975754 7.623700 11.078774 5.079779 6.603596 25 C 7.016589 5.125274 6.190734 3.986489 2.087546 26 C 4.702805 8.726251 12.394238 6.453818 7.752874 27 C 4.966830 8.027392 10.984632 4.782714 6.664480 28 C 6.077178 9.994723 13.481690 7.369960 8.774024 29 C 6.285543 9.388307 12.191879 5.954007 7.825021 30 C 6.759534 10.294781 13.392336 7.157889 8.808518 31 C 8.184089 11.681135 14.638915 8.382104 10.048558 32 H 2.797453 2.361093 6.092768 3.311147 4.052529 33 H 3.241704 3.883385 7.410435 2.565846 2.075255 34 H 3.293153 2.292697 6.379937 3.357239 2.058589 35 H 4.400694 4.958840 6.931868 2.533335 5.181087 36 H 4.822426 3.918312 5.456497 3.125519 5.120329 37 H 3.893472 4.632055 7.088359 3.854931 5.911120 38 H 5.145206 4.566422 6.340697 0.976644 2.465662 39 H 6.426905 4.495215 4.501534 2.331755 3.833088 40 H 6.972804 2.577338 2.611559 5.841825 5.044195 41 H 8.346992 5.199733 2.600997 4.762142 5.369350 42 H 5.780629 3.092697 5.749120 4.832909 2.128637 43 H 2.449415 6.824769 11.106479 6.073565 6.613235 44 H 7.958309 6.125988 6.627446 4.578676 3.128730 45 H 4.435367 8.713594 12.651217 6.959338 8.009000 46 H 4.893293 7.393087 10.047444 3.846454 5.986373 47 H 6.780830 10.862121 14.484281 8.413329 9.692283 48 H 7.109440 9.856236 12.292661 6.110823 8.123110 6 7 8 9 10 6 N 0.000000 7 N 5.117002 0.000000 8 N 6.985071 2.255331 0.000000 9 N 7.602955 10.708683 12.824677 0.000000 10 C 3.191134 2.945122 4.383055 10.307897 0.000000 11 C 2.483664 4.439020 5.825752 10.025287 1.556554 12 C 3.571693 2.419600 3.596769 10.384794 1.549791 13 C 4.631384 3.311416 4.125753 11.733314 1.531779 14 C 3.005298 5.365017 6.865189 10.069450 2.546771 15 C 1.297556 4.891399 6.464122 8.861605 2.529175 16 C 5.501068 4.152134 4.297569 12.858778 2.570170 17 C 5.440751 3.592336 4.418339 12.084942 2.544919 18 C 1.375820 5.982492 7.793511 6.859210 4.382322 19 C 6.832184 5.042019 4.744542 14.146519 3.860737 20 C 6.783099 4.579557 4.853602 13.434257 3.840022 21 C 6.065273 2.199278 1.324104 12.360408 3.507243 22 C 2.314947 6.420891 7.942945 7.768046 4.753033 23 C 7.360783 5.196079 4.986757 14.384184 4.326845 24 C 2.448969 6.709160 8.678108 5.391746 5.484675 25 C 6.430862 1.323535 1.353612 11.832647 4.039355 26 C 3.734751 7.909708 9.799018 4.832230 6.781626 27 C 2.827970 6.495462 8.631590 4.832499 5.530264 28 C 4.870164 8.771625 10.742774 3.509812 7.876584 29 C 4.212079 7.515529 9.685366 3.509886 6.823830 30 C 5.063464 8.597953 10.693366 2.592093 7.897546 31 C 6.457866 9.732565 11.845350 1.163531 9.213771 32 H 3.327936 4.925423 5.933463 10.929980 2.141522 33 H 2.999068 2.717500 4.209078 9.417972 2.165548 34 H 4.022461 3.298834 3.917536 11.047896 2.202773 35 H 2.764321 5.292283 7.051359 9.268661 2.819044 36 H 4.039492 5.460167 6.747490 11.021491 2.763136 37 H 3.252180 6.374546 7.830111 10.137844 3.497058 38 H 3.752280 1.945370 4.033802 9.614949 1.929741 39 H 5.198974 3.496369 4.752009 11.357765 2.709139 40 H 7.576615 5.867034 5.273877 15.005189 4.724268 41 H 7.518783 5.168989 5.457121 13.820704 4.711579 42 H 6.402843 3.227061 2.154165 12.972750 3.908178 43 H 3.358825 7.255762 8.682405 7.738205 5.766135 44 H 7.142358 2.102566 2.149661 12.019808 4.873393 45 H 4.093850 8.330724 10.071630 5.636195 7.082020 46 H 2.452232 5.727750 7.916936 5.653466 4.738255 47 H 5.836954 9.732967 11.645762 3.491017 8.861991 48 H 4.845879 7.644146 9.863298 3.491094 7.148480 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529711 3.905643 3.060937 0.000000 15 C 1.502804 2.891952 3.854835 2.489372 0.000000 16 C 3.163053 3.070239 1.395388 3.827963 4.486772 17 C 3.560773 3.635429 1.395885 3.611157 4.890495 18 C 3.665165 4.403794 5.861127 4.277685 2.217223 19 C 4.445705 4.370804 2.449854 4.851776 5.829126 20 C 4.740598 4.792196 2.440261 4.674849 6.151832 21 C 4.803701 2.523870 3.401986 5.991523 5.400931 22 C 3.912917 4.503584 6.154378 4.781123 2.437235 23 C 5.074264 5.062726 2.795203 5.183444 6.522001 24 C 4.924504 5.527349 6.982498 5.318016 3.578016 25 C 5.570219 3.465676 4.006412 6.469710 6.135867 26 C 6.153948 6.679949 8.288188 6.583052 4.722116 27 C 5.200566 5.762677 6.971132 5.365721 4.115716 28 C 7.344186 7.806691 9.382512 7.655691 5.970255 29 C 6.562173 7.034805 8.236554 6.632415 5.501235 30 C 7.522262 7.964098 9.362704 7.679817 6.298477 31 C 8.895427 9.286806 10.656471 8.982898 7.708679 32 H 1.094787 2.806603 2.638571 2.154788 2.114119 33 H 2.845100 1.092474 3.455583 4.187912 2.617952 34 H 2.745380 1.088793 2.861097 4.219336 3.076716 35 H 2.163940 4.187561 3.522348 1.090994 2.739772 36 H 2.169375 4.235452 2.686796 1.093194 3.442191 37 H 2.165098 4.704679 4.007950 1.093088 2.733412 38 H 3.225320 2.418201 2.703141 3.785986 3.728869 39 H 3.745765 3.881457 2.131144 3.614354 4.907267 40 H 5.161827 5.049957 3.426965 5.636659 6.479472 41 H 5.623754 5.704730 3.426532 5.379596 7.006916 42 H 4.969311 2.862405 3.711409 6.238318 5.568113 43 H 4.949667 5.363941 7.153189 5.830705 3.498211 44 H 6.419488 4.448423 4.798475 7.183207 6.978388 45 H 6.339653 6.866887 8.569950 6.883366 4.849168 46 H 4.546813 5.147876 6.111194 4.615878 3.708895 47 H 8.285541 8.718634 10.374656 8.627674 6.868265 48 H 7.027451 7.462395 8.476204 6.967819 6.135332 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620373 6.751625 0.000000 19 C 1.385823 2.786130 7.983474 0.000000 20 C 2.762011 1.392004 8.096620 2.428506 0.000000 21 C 3.439559 4.090570 6.840123 4.147069 4.710069 22 C 6.648421 7.243104 1.373371 8.011248 8.523764 23 C 2.370385 2.387640 8.613777 1.388701 1.387840 24 C 7.880791 7.709655 1.467740 9.232269 9.085483 25 C 4.602644 4.080847 7.279449 5.197951 4.728845 26 C 9.106535 9.076487 2.508205 10.473307 10.449346 27 C 8.053292 7.460680 2.478544 9.350392 8.835408 28 C 10.292859 10.057031 3.777479 11.649391 11.439937 29 C 9.369569 8.619366 3.758526 10.646408 9.979764 30 C 10.414004 9.856071 4.267158 11.731398 11.230696 31 C 11.753587 11.064914 5.695693 13.054050 12.426613 32 H 2.755108 3.856813 4.315360 3.989107 4.830081 33 H 4.123331 4.468716 3.612526 5.446813 5.718650 34 H 2.909216 4.161343 4.713292 4.189213 5.156166 35 H 4.551081 3.809506 4.075132 5.572778 4.968515 36 H 3.362484 2.986329 5.339818 4.149263 3.837060 37 H 4.552999 4.616680 4.323587 5.522050 5.572660 38 H 3.982394 2.866324 4.858346 5.029646 4.178774 39 H 3.355127 1.084346 6.524272 3.870423 2.149202 40 H 2.154292 3.869938 8.651467 1.083857 3.414789 41 H 3.846525 2.167050 8.857326 3.404479 1.084606 42 H 3.347687 4.591167 7.109630 3.980397 5.090082 43 H 7.567212 8.278955 2.219678 8.921796 9.548354 44 H 5.483414 4.605820 7.994889 5.958142 5.140173 45 H 9.245729 9.484173 2.740930 10.617961 10.833667 46 H 7.274419 6.487882 2.665988 8.525324 7.850756 47 H 11.234239 11.094214 4.655315 12.600598 12.476495 48 H 9.696847 8.688776 4.628169 10.915114 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711864 8.834996 0.000000 24 C 7.859948 2.536361 9.745298 0.000000 25 C 2.089801 7.649693 5.229679 8.000121 0.000000 26 C 8.956171 3.029970 11.059050 1.403609 9.169468 27 C 7.982810 3.768183 9.669801 1.403615 7.768278 28 C 10.003149 4.411597 12.148170 2.425137 10.004609 29 C 9.138632 4.951275 10.892323 2.425993 8.732699 30 C 10.088247 5.212573 12.075773 2.799653 9.808631 31 C 11.323566 6.617433 13.335119 4.228215 10.894457 32 H 4.797777 4.233793 4.856993 5.688928 5.924563 33 H 3.247342 3.775197 6.101399 4.630918 3.889927 34 H 2.645799 4.497217 5.139902 5.981317 4.132591 35 H 6.304733 4.871482 5.719475 4.864045 6.452089 36 H 5.961821 5.803195 4.323020 6.375241 6.415437 37 H 6.876143 4.697802 5.948920 5.370446 7.496858 38 H 3.671173 5.579675 5.076069 5.536379 3.129330 39 H 4.554630 7.206474 3.375042 7.309907 4.103654 40 H 4.637349 8.530631 2.164082 9.965348 5.932452 41 H 5.520181 9.390004 2.146713 9.746075 5.204358 42 H 1.080769 6.922288 4.803340 8.247468 3.149699 43 H 7.584219 1.081200 9.807876 2.945861 8.443355 44 H 3.135141 8.478635 5.778243 8.578773 1.081214 45 H 9.135236 2.738685 11.322550 2.164548 9.573024 46 H 7.324721 4.028953 8.748536 2.148133 7.000973 47 H 10.886052 5.076698 13.148447 3.409854 10.946972 48 H 9.440900 5.892833 11.027266 3.411061 8.806107 26 27 28 29 30 26 C 0.000000 27 C 2.417978 0.000000 28 C 1.385729 2.792194 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451564 1.428562 32 H 6.810352 6.134346 8.076461 7.512708 8.386273 33 H 5.731540 4.910604 6.825379 6.149827 7.007779 34 H 7.024389 6.427621 8.244171 7.740469 8.562683 35 H 6.187687 4.660716 7.125545 5.841345 6.979659 36 H 7.661100 6.340262 8.715453 7.574284 8.680278 37 H 6.510425 5.573829 7.606949 6.818094 7.743823 38 H 6.874737 5.163567 7.721817 6.239543 7.448207 39 H 8.704000 6.881467 9.575345 7.946208 9.241388 40 H 11.149890 10.190505 12.375372 11.514564 12.545518 41 H 11.133029 9.363877 12.047850 10.426329 11.729271 42 H 9.279035 8.530728 10.407953 9.744503 10.622131 43 H 2.927625 4.311134 4.259506 5.312236 5.292663 44 H 9.750793 8.196575 10.477647 9.042502 10.155700 45 H 1.085285 3.406914 2.133561 3.878242 3.390369 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159931 48 H 3.878405 2.150587 3.413127 1.085338 2.158903 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322630 3.301124 0.000000 34 H 9.925620 2.578086 1.778482 0.000000 35 H 8.218922 3.061667 4.289307 4.727589 0.000000 36 H 9.955187 2.501236 4.743047 4.520133 1.775669 37 H 9.049694 2.483914 4.905949 4.855762 1.774302 38 H 8.613372 4.033232 2.566549 3.473930 3.486813 39 H 10.381137 4.310110 4.507684 4.621385 3.490798 40 H 13.895162 4.521079 6.126002 4.662606 6.452892 41 H 12.859389 5.808309 6.569999 6.159634 5.525912 42 H 11.905277 4.726783 3.641135 2.544267 6.711829 43 H 6.626696 5.172364 4.590695 5.262707 5.934199 44 H 11.147197 6.857667 4.779877 5.184206 7.047441 45 H 4.583094 6.842703 5.943331 7.047365 6.647522 46 H 4.597681 5.562924 4.412343 5.915337 3.817386 47 H 2.673674 8.957277 7.720347 9.090144 8.141664 48 H 2.673387 8.041519 6.636431 8.266611 6.066303 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983302 4.821820 0.000000 39 H 3.133482 4.671952 2.394815 0.000000 40 H 4.961504 6.181002 6.006831 4.954202 0.000000 41 H 4.504951 6.274159 4.731747 2.501127 4.303173 42 H 6.195767 7.016013 4.496745 5.224996 4.233927 43 H 6.849215 5.674954 6.556652 8.261181 9.375909 44 H 7.091611 8.242636 3.648086 4.460352 6.723902 45 H 7.970122 6.712373 7.409512 9.223183 11.207072 46 H 5.513562 4.974425 4.242558 5.853906 9.416114 47 H 9.700373 8.515582 8.757378 10.637751 13.290276 48 H 7.821770 7.237670 6.324405 7.910295 11.839803 41 42 43 44 45 41 H 0.000000 42 H 5.989907 0.000000 43 H 10.432897 7.586897 0.000000 44 H 5.409529 4.166842 9.274820 0.000000 45 H 11.589665 9.337600 2.281328 10.236711 0.000000 46 H 8.334576 7.935268 4.777532 7.400759 4.298856 47 H 13.105016 11.246270 4.716264 11.429167 2.459479 48 H 10.351813 10.135868 6.332073 8.995580 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865713 0.0628061 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934084110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391486667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000003 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2985 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001009 -0.000001722 -0.000001675 2 9 0.000000639 -0.000001224 0.000000953 3 9 -0.000000672 0.000000851 0.000002708 4 8 -0.000000456 0.000000557 0.000000255 5 7 0.000000662 -0.000000964 0.000002520 6 7 0.000000374 0.000000094 -0.000001379 7 7 -0.000000246 0.000000248 0.000002725 8 7 0.000000629 -0.000000085 0.000003911 9 7 -0.000000822 0.000001288 -0.000003429 10 6 0.000000194 -0.000000202 0.000000866 11 6 0.000000065 0.000000069 -0.000000665 12 6 0.000000723 -0.000000481 0.000001309 13 6 -0.000000196 0.000000318 0.000000669 14 6 -0.000000372 0.000000263 -0.000001376 15 6 0.000000485 -0.000000796 -0.000000561 16 6 -0.000000082 -0.000000525 0.000001784 17 6 -0.000000915 0.000001100 0.000001372 18 6 0.000000010 -0.000000956 -0.000002046 19 6 0.000000354 -0.000000172 0.000002071 20 6 -0.000001123 0.000001297 0.000002110 21 6 0.000000681 -0.000001121 0.000002902 22 6 0.000001301 -0.000001564 -0.000001727 23 6 -0.000000388 0.000000851 0.000001833 24 6 0.000000483 -0.000000234 -0.000002076 25 6 -0.000000948 0.000000390 0.000003844 26 6 0.000000957 -0.000000756 -0.000002739 27 6 -0.000000386 0.000000799 -0.000002466 28 6 0.000000142 -0.000000520 -0.000002853 29 6 -0.000000615 0.000000899 -0.000002000 30 6 -0.000000206 0.000000668 -0.000003136 31 6 -0.000000913 0.000000682 -0.000002869 32 1 0.000000625 -0.000000700 -0.000000594 33 1 0.000000504 -0.000000768 0.000000957 34 1 0.000000855 -0.000001447 0.000001009 35 1 -0.000000686 0.000001133 -0.000001333 36 1 -0.000000542 0.000000859 -0.000000839 37 1 -0.000000256 0.000000442 -0.000002054 38 1 -0.000000649 0.000000888 0.000001360 39 1 -0.000001079 0.000001588 0.000001416 40 1 0.000000420 -0.000000691 0.000002017 41 1 -0.000001490 0.000002000 0.000002221 42 1 0.000000981 -0.000001372 0.000003050 43 1 0.000001624 -0.000002065 -0.000002238 44 1 -0.000000522 0.000000698 0.000004202 45 1 0.000001030 -0.000001471 -0.000003026 46 1 -0.000000569 0.000000944 -0.000001402 47 1 0.000000595 -0.000000766 -0.000003524 48 1 -0.000001205 0.000001678 -0.000002058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004202 RMS 0.000001468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000120 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -3.23D-11 DEPred=-1.96D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.47628919D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28922 0.71078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30551 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 -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 0.000292 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-6.016578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633128 2.627136 2 9 0 -3.562614 -1.017882 1.751503 3 9 0 -6.953657 -0.906175 -1.480696 4 8 0 -0.769905 0.275553 -1.203632 5 7 0 -2.138741 1.986178 0.763992 6 7 0 1.556313 -1.068447 0.257635 7 7 0 -1.855252 2.696682 -0.349368 8 7 0 -3.726377 3.486131 0.631538 9 7 0 8.613567 0.928109 -1.745828 10 6 0 -1.497813 -0.216166 -0.101792 11 6 0 -0.873094 -1.582566 0.305069 12 6 0 -1.381770 0.793726 1.068039 13 6 0 -2.971744 -0.418642 -0.466323 14 6 0 -0.802280 -2.536249 -0.888871 15 6 0 0.489297 -1.406007 0.914280 16 6 0 -3.934333 -0.803304 0.467791 17 6 0 -3.417791 -0.208299 -1.772192 18 6 0 2.655889 -0.964240 1.077972 19 6 0 -5.274496 -0.973791 0.158919 20 6 0 -4.752359 -0.368209 -2.134177 21 6 0 -3.260867 2.458879 1.325301 22 6 0 2.411824 -1.233734 2.402341 23 6 0 -5.660374 -0.748562 -1.155944 24 6 0 3.943020 -0.572129 0.491625 25 6 0 -2.836141 3.584627 -0.383372 26 6 0 5.139552 -0.645126 1.221763 27 6 0 3.982845 -0.109151 -0.832838 28 6 0 6.342446 -0.258822 0.652503 29 6 0 5.180360 0.278313 -1.413940 30 6 0 6.367810 0.206440 -0.671249 31 6 0 7.605531 0.604010 -1.263511 32 1 0 -1.531106 -2.008904 1.069146 33 1 0 -0.331250 1.063727 1.198441 34 1 0 -1.765289 0.383512 2.000836 35 1 0 -0.133752 -2.135246 -1.652111 36 1 0 -1.794010 -2.674817 -1.327441 37 1 0 -0.424515 -3.511292 -0.570398 38 1 0 -0.985363 1.225219 -1.278101 39 1 0 -2.686367 0.082957 -2.517842 40 1 0 -5.988726 -1.269219 0.918750 41 1 0 -5.088823 -0.202972 -3.151949 42 1 0 -3.686944 2.036002 2.224020 43 1 0 3.095115 -1.209384 3.239905 44 1 0 -2.900650 4.328058 -1.165787 45 1 0 5.137210 -1.017665 2.241103 46 1 0 3.057372 -0.055788 -1.396098 47 1 0 7.264100 -0.319623 1.222221 48 1 0 5.203998 0.638234 -2.437590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545746 4.266734 6.301749 0.000000 5 N 4.998351 3.467992 6.048781 2.944740 0.000000 6 N 2.562173 5.332693 8.687216 3.058256 4.820846 7 N 5.869883 4.596382 6.344621 2.787403 1.350834 8 N 7.094540 4.644057 5.845444 4.734595 2.188148 9 N 9.345254 12.817081 15.677160 9.421748 11.091926 10 C 3.815815 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593755 2.916354 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952736 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155666 7.834750 2.983082 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638441 19 C 6.554622 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883938 3.515759 5.730088 4.167411 1.340777 22 C 1.712540 6.013658 10.143841 5.040276 5.810306 23 C 7.505851 3.595327 1.342716 4.996777 4.854571 24 C 3.975753 7.623682 11.078773 5.079775 6.603555 25 C 7.016618 5.125284 6.190748 3.986494 2.087547 26 C 4.702805 8.726240 12.394238 6.453826 7.752861 27 C 4.966828 8.027364 10.984628 4.782689 6.664389 28 C 6.077176 9.994708 13.481690 7.369961 8.773995 29 C 6.285541 9.388277 12.191876 5.953981 7.824924 30 C 6.759532 10.294757 13.392334 7.157876 8.808450 31 C 8.184086 11.681109 14.638913 8.382087 10.048482 32 H 2.797449 2.361093 6.092764 3.311147 4.052532 33 H 3.241734 3.883386 7.410436 2.565851 2.075255 34 H 3.293176 2.292695 6.379931 3.357240 2.058589 35 H 4.400681 4.958849 6.931890 2.533333 5.181088 36 H 4.822416 3.918328 5.456514 3.125508 5.120333 37 H 3.893449 4.632060 7.088369 3.854928 5.911120 38 H 5.145233 4.566424 6.340696 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331752 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369354 42 H 5.780648 3.092723 5.749151 4.832919 2.128638 43 H 2.449417 6.824761 11.106477 6.073585 6.613245 44 H 7.958339 6.125998 6.627460 4.578680 3.128731 45 H 4.435367 8.713590 12.651217 6.959355 8.009019 46 H 4.893291 7.393053 10.047438 3.846411 5.986251 47 H 6.780830 10.862110 14.484282 8.413336 9.692270 48 H 7.109437 9.856201 12.292657 6.110785 8.122985 6 7 8 9 10 6 N 0.000000 7 N 5.116975 0.000000 8 N 6.985042 2.255330 0.000000 9 N 7.602955 10.708600 12.824569 0.000000 10 C 3.191122 2.945122 4.383066 10.307872 0.000000 11 C 2.483664 4.439018 5.825761 10.025287 1.556553 12 C 3.571663 2.419601 3.596771 10.384732 1.549791 13 C 4.631378 3.311416 4.125775 11.733298 1.531780 14 C 3.005309 5.365015 6.865205 10.069475 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152135 4.297593 12.858758 2.570172 17 C 5.440751 3.592335 4.418365 12.084937 2.544919 18 C 1.375819 5.982478 7.793486 6.859209 4.382316 19 C 6.832178 5.042019 4.744569 14.146504 3.860738 20 C 6.783100 4.579556 4.853633 13.434256 3.840023 21 C 6.065243 2.199277 1.324105 12.360310 3.507252 22 C 2.314948 6.420904 7.942945 7.768042 4.753040 23 C 7.360781 5.196078 4.986788 14.384178 4.326846 24 C 2.448970 6.709125 8.678059 5.391744 5.484662 25 C 6.430836 1.323535 1.353612 11.832548 4.039361 26 C 3.734748 7.909704 9.798997 4.832229 6.781624 27 C 2.827974 6.495370 8.631487 4.832498 5.530235 28 C 4.870162 8.771602 10.742733 3.509812 7.876576 29 C 4.212083 7.515429 9.685249 3.509885 6.823800 30 C 5.063464 8.597888 10.693281 2.592093 7.897526 31 C 6.457866 9.732490 11.845251 1.163531 9.213748 32 H 3.327937 4.925423 5.933475 10.929982 2.141521 33 H 2.999030 2.717506 4.209074 9.417901 2.165549 34 H 4.022434 3.298834 3.917536 11.047837 2.202771 35 H 2.764328 5.292281 7.051375 9.268684 2.819046 36 H 4.039499 5.460163 6.747512 11.021513 2.763134 37 H 3.252201 6.374544 7.830125 10.137891 3.497058 38 H 3.752267 1.945368 4.033807 9.614910 1.929741 39 H 5.198975 3.496368 4.752032 11.357763 2.709138 40 H 7.576609 5.867035 5.273904 15.005171 4.724269 41 H 7.518786 5.168988 5.457152 13.820709 4.711580 42 H 6.402814 3.227060 2.154165 12.972651 3.908191 43 H 3.358825 7.255782 8.682407 7.738198 5.766143 44 H 7.142333 2.102566 2.149661 12.019704 4.873398 45 H 4.093843 8.330753 10.071646 5.636196 7.082026 46 H 2.452241 5.727619 7.916802 5.653465 4.738213 47 H 5.836951 9.732963 11.645740 3.491018 8.861988 48 H 4.845884 7.644010 9.863147 3.491092 7.148442 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403775 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400926 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006424 6.469717 6.135867 26 C 6.153944 6.679938 8.288187 6.583045 4.722114 27 C 5.200570 5.762605 6.971114 5.365759 4.115718 28 C 7.344183 7.806667 9.382507 7.655692 5.970253 29 C 6.562177 7.034730 8.236536 6.632453 5.501238 30 C 7.522262 7.964046 9.362691 7.679837 6.298477 31 C 8.895428 9.286749 10.656456 8.982921 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187907 2.617944 34 H 2.745378 1.088794 2.861094 4.219336 3.076708 35 H 2.163940 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479468 41 H 5.623755 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711433 6.238338 5.568108 43 H 4.949668 5.363949 7.153193 5.830699 3.498211 44 H 6.419492 4.448424 4.798485 7.183213 6.978389 45 H 6.339645 6.866900 8.569954 6.883341 4.849162 46 H 4.546821 5.147779 6.111168 4.615937 3.708901 47 H 8.285537 8.718623 10.374656 8.627667 6.868262 48 H 7.027458 7.462302 8.476180 6.967872 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090590 6.840096 4.147092 4.710092 22 C 6.648418 7.243111 1.373371 8.011244 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602656 4.080861 7.279430 5.197964 4.728861 26 C 9.106529 9.076492 2.508205 10.473302 10.449350 27 C 8.053272 7.460673 2.478545 9.350377 8.835406 28 C 10.292850 10.057034 3.777479 11.649384 11.439941 29 C 9.369548 8.619359 3.758526 10.646392 9.979762 30 C 10.413988 9.856068 4.267157 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426613 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612500 5.446813 5.718653 34 H 2.909211 4.161339 4.713271 4.189208 5.156162 35 H 4.551095 3.809522 4.075132 5.572796 4.968535 36 H 3.362499 2.986332 5.339820 4.149282 3.837069 37 H 4.553005 4.616684 4.323597 5.522058 5.572666 38 H 3.982394 2.866323 4.858346 5.029645 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347716 4.591191 7.109600 3.980429 5.090110 43 H 7.567209 8.278963 2.219678 8.921792 9.548360 44 H 5.483425 4.605833 7.994873 5.958153 5.140188 45 H 9.245727 9.484179 2.740928 10.617958 10.833672 46 H 7.274393 6.487869 2.665989 8.525305 7.850750 47 H 11.234234 11.094220 4.655314 12.600593 12.476501 48 H 9.696821 8.688764 4.628169 10.915095 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711888 8.834996 0.000000 24 C 7.859899 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229693 8.000079 0.000000 26 C 8.956149 3.029971 11.059050 1.403609 9.169457 27 C 7.982713 3.768180 9.669794 1.403615 7.768178 28 C 10.003109 4.411596 12.148169 2.425137 10.004579 29 C 9.138525 4.951271 10.892316 2.425992 8.732587 30 C 10.088168 5.212570 12.075768 2.799652 9.808555 31 C 11.323475 6.617429 13.335113 4.228213 10.894367 32 H 4.797788 4.233791 4.856989 5.688929 5.924569 33 H 3.247337 3.775203 6.101400 4.630875 3.889929 34 H 2.645799 4.497217 5.139896 5.981284 4.132591 35 H 6.304745 4.871474 5.719495 4.864053 6.452097 36 H 5.961841 5.803191 4.323036 6.375250 6.415446 37 H 6.876155 4.697794 5.948929 5.370469 7.496865 38 H 3.671177 5.579694 5.076068 5.536366 3.129333 39 H 4.554646 7.206485 3.375042 7.309911 4.103667 40 H 4.637371 8.530624 2.164082 9.965338 5.932464 41 H 5.520203 9.390011 2.146713 9.746081 5.204373 42 H 1.080769 6.922279 4.803371 8.247418 3.149698 43 H 7.584219 1.081200 9.807876 2.945858 8.443369 44 H 3.135141 8.478647 5.778256 8.578734 1.081214 45 H 9.135248 2.738689 11.322551 2.164548 9.573050 46 H 7.324596 4.028949 8.748526 2.148134 7.000838 47 H 10.886029 5.076699 13.148448 3.409854 10.946962 48 H 9.440764 5.892828 11.027257 3.411061 8.805957 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134351 8.076460 7.512713 8.386275 33 H 5.731526 4.910515 6.825350 6.149736 7.007716 34 H 7.024377 6.427555 8.244147 7.740400 8.562633 35 H 6.187677 4.660756 7.125543 5.841385 6.979678 36 H 7.661094 6.340294 8.715453 7.574318 8.680296 37 H 6.510421 5.573892 7.606958 6.818159 7.743862 38 H 6.874743 5.163516 7.721813 6.239489 7.448177 39 H 8.704008 6.881463 9.575352 7.946204 9.241389 40 H 11.149882 10.190488 12.375363 11.514546 12.545503 41 H 11.133037 9.363880 12.047858 10.426334 11.729277 42 H 9.279008 8.530635 10.407909 9.744399 10.622051 43 H 2.927627 4.311126 4.259504 5.312228 5.292657 44 H 9.750785 8.196474 10.477618 9.042386 10.155622 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322562 3.301126 0.000000 34 H 9.925565 2.578088 1.778482 0.000000 35 H 8.218944 3.061666 4.289298 4.727586 0.000000 36 H 9.955207 2.501238 4.743043 4.520136 1.775669 37 H 9.049738 2.483911 4.905944 4.855761 1.774302 38 H 8.613337 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310104 4.507687 4.621381 3.490810 40 H 13.895145 4.521076 6.126002 4.662601 6.452910 41 H 12.859395 5.808304 6.570002 6.159630 5.525932 42 H 11.905187 4.726800 3.641128 2.544267 6.711846 43 H 6.626688 5.172363 4.590707 5.262712 5.934191 44 H 11.147104 6.857672 4.779879 5.184206 7.047449 45 H 4.583094 6.842695 5.943349 7.047376 6.647492 46 H 4.597680 5.562933 4.412222 5.915252 3.817455 47 H 2.673674 8.957274 7.720335 9.090132 8.141652 48 H 2.673386 8.041527 6.636319 8.266526 6.066361 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961525 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195797 7.016030 4.496750 5.225016 4.233960 43 H 6.849210 5.674943 6.556674 8.261194 9.375900 44 H 7.091618 8.242642 3.648088 4.460364 6.723913 45 H 7.970098 6.712339 7.409536 9.223192 11.207067 46 H 5.513613 4.974518 4.242477 5.853896 9.416094 47 H 9.700364 8.515576 8.757385 10.637760 13.290268 48 H 7.821818 7.237757 6.324330 7.910286 11.839783 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432905 7.586889 0.000000 44 H 5.409545 4.166842 9.274836 0.000000 45 H 11.589672 9.337606 2.281340 10.236740 0.000000 46 H 8.334577 7.935153 4.777523 7.400620 4.298856 47 H 13.105025 11.246241 4.716265 11.429159 2.459481 48 H 10.351816 10.135739 6.332063 8.995421 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935900404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393303785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2521 2077. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001233 -0.000001719 -0.000001409 2 9 0.000000826 -0.000001212 0.000001066 3 9 -0.000000648 0.000000884 0.000002677 4 8 -0.000000542 0.000000719 0.000000536 5 7 0.000000269 -0.000000513 0.000002398 6 7 0.000000090 -0.000000182 -0.000001419 7 7 -0.000000120 0.000000249 0.000002622 8 7 0.000000256 -0.000000546 0.000004145 9 7 -0.000000832 0.000001194 -0.000003374 10 6 -0.000000012 0.000000011 0.000000609 11 6 0.000000171 -0.000000232 -0.000000641 12 6 0.000000555 -0.000000748 0.000001226 13 6 -0.000000200 0.000000266 0.000001105 14 6 -0.000000375 0.000000557 -0.000001270 15 6 0.000000475 -0.000000598 -0.000001093 16 6 0.000000180 -0.000000356 0.000001286 17 6 -0.000000815 0.000001118 0.000001482 18 6 0.000000513 -0.000000696 -0.000001893 19 6 0.000000105 -0.000000174 0.000001836 20 6 -0.000000990 0.000001334 0.000002017 21 6 0.000000567 -0.000000918 0.000003146 22 6 0.000001122 -0.000001577 -0.000001816 23 6 -0.000000528 0.000000680 0.000002200 24 6 0.000000298 -0.000000280 -0.000002174 25 6 -0.000000193 0.000000218 0.000003649 26 6 0.000000586 -0.000000754 -0.000002765 27 6 -0.000000391 0.000000571 -0.000001943 28 6 0.000000300 -0.000000376 -0.000003072 29 6 -0.000000630 0.000000946 -0.000002197 30 6 -0.000000300 0.000000507 -0.000002845 31 6 -0.000000572 0.000000901 -0.000003114 32 1 0.000000541 -0.000000728 -0.000000571 33 1 0.000000548 -0.000000796 0.000000885 34 1 0.000000934 -0.000001341 0.000001077 35 1 -0.000000745 0.000001066 -0.000001298 36 1 -0.000000572 0.000000838 -0.000000881 37 1 -0.000000225 0.000000364 -0.000002076 38 1 -0.000000604 0.000000840 0.000001296 39 1 -0.000001154 0.000001611 0.000001340 40 1 0.000000460 -0.000000681 0.000001985 41 1 -0.000001462 0.000002005 0.000002249 42 1 0.000001043 -0.000001480 0.000003026 43 1 0.000001548 -0.000002103 -0.000002204 44 1 -0.000000580 0.000000739 0.000004198 45 1 0.000001061 -0.000001422 -0.000003028 46 1 -0.000000642 0.000000925 -0.000001438 47 1 0.000000592 -0.000000737 -0.000003548 48 1 -0.000001141 0.000001627 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004198 RMS 0.000001454 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 0.000000026 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= 0.00D+00 DEPred=-6.02D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.37369682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72757 0.27243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 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3.13993 0.00000 -0.00000 0.00000 -0.00000 3.13993 D97 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 -0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 -0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 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=-6.380522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633112 2.627138 2 9 0 -3.562617 -1.017891 1.751498 3 9 0 -6.953652 -0.906182 -1.480710 4 8 0 -0.769904 0.275566 -1.203624 5 7 0 -2.138752 1.986178 0.764003 6 7 0 1.556316 -1.068443 0.257635 7 7 0 -1.855262 2.696689 -0.349352 8 7 0 -3.726397 3.486122 0.631548 9 7 0 8.613576 0.928078 -1.745840 10 6 0 -1.497814 -0.216160 -0.101787 11 6 0 -0.873091 -1.582559 0.305069 12 6 0 -1.381778 0.793728 1.068048 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802275 -2.536239 -0.888873 15 6 0 0.489299 -1.405998 0.914281 16 6 0 -3.934333 -0.803309 0.467786 17 6 0 -3.417788 -0.208292 -1.772192 18 6 0 2.655891 -0.964233 1.077972 19 6 0 -5.274495 -0.973799 0.158909 20 6 0 -4.752354 -0.368205 -2.134182 21 6 0 -3.260884 2.458870 1.325309 22 6 0 2.411825 -1.233721 2.402342 23 6 0 -5.660370 -0.748566 -1.155953 24 6 0 3.943024 -0.572128 0.491623 25 6 0 -2.836156 3.584628 -0.383357 26 6 0 5.139553 -0.645112 1.221766 27 6 0 3.982853 -0.109171 -0.832847 28 6 0 6.342449 -0.258815 0.652503 29 6 0 5.180369 0.278285 -1.413952 30 6 0 6.367817 0.206425 -0.671256 31 6 0 7.605539 0.603986 -1.263521 32 1 0 -1.531102 -2.008901 1.069146 33 1 0 -0.331259 1.063733 1.198453 34 1 0 -1.765297 0.383509 2.000842 35 1 0 -0.133749 -2.135231 -1.652113 36 1 0 -1.794004 -2.674809 -1.327443 37 1 0 -0.424507 -3.511281 -0.570403 38 1 0 -0.985365 1.225232 -1.278090 39 1 0 -2.686362 0.082970 -2.517839 40 1 0 -5.988726 -1.269233 0.918737 41 1 0 -5.088816 -0.202964 -3.151954 42 1 0 -3.686963 2.035987 2.224024 43 1 0 3.095116 -1.209369 3.239906 44 1 0 -2.900666 4.328062 -1.165769 45 1 0 5.137210 -1.017633 2.241112 46 1 0 3.057381 -0.055819 -1.396111 47 1 0 7.264101 -0.319605 1.222226 48 1 0 5.204009 0.638189 -2.437607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545739 4.266734 6.301749 0.000000 5 N 4.998344 3.467992 6.048780 2.944741 0.000000 6 N 2.562173 5.332697 8.687216 3.058257 4.820856 7 N 5.869874 4.596383 6.344621 2.787404 1.350834 8 N 7.094533 4.644055 5.845438 4.734594 2.188148 9 N 9.345255 12.817092 15.677161 9.421755 11.091954 10 C 3.815811 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593748 2.916355 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952739 4.110527 6.391149 2.829551 4.997042 15 C 1.749197 4.155669 7.834750 2.983080 4.293728 16 C 5.234937 1.353564 3.594927 3.737806 3.330629 17 C 6.233198 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255107 9.944523 4.298703 5.638449 19 C 6.554624 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140083 4.557797 21 C 5.883932 3.515757 5.730083 4.167409 1.340777 22 C 1.712540 6.013663 10.143842 5.040271 5.810306 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623689 11.078774 5.079777 6.603569 25 C 7.016610 5.125284 6.190745 3.986494 2.087547 26 C 4.702805 8.726245 12.394238 6.453824 7.752868 27 C 4.966829 8.027373 10.984629 4.782697 6.664418 28 C 6.077177 9.994715 13.481691 7.369962 8.774007 29 C 6.285542 9.388288 12.191877 5.953989 7.824955 30 C 6.759533 10.294766 13.392335 7.157880 8.808474 31 C 8.184087 11.681119 14.638914 8.382093 10.048508 32 H 2.797450 2.361093 6.092766 3.311147 4.052532 33 H 3.241725 3.883386 7.410436 2.565851 2.075255 34 H 3.293171 2.292696 6.379932 3.357240 2.058589 35 H 4.400685 4.958846 6.931884 2.533333 5.181088 36 H 4.822419 3.918322 5.456509 3.125511 5.120332 37 H 3.893455 4.632058 7.088366 3.854929 5.911120 38 H 5.145225 4.566424 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833088 40 H 6.972802 2.577337 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762141 5.369352 42 H 5.780643 3.092720 5.749144 4.832917 2.128638 43 H 2.449416 6.824766 11.106479 6.073579 6.613244 44 H 7.958331 6.125998 6.627458 4.578680 3.128731 45 H 4.435366 8.713593 12.651218 6.959350 8.009017 46 H 4.893292 7.393064 10.047440 3.846424 5.986288 47 H 6.780830 10.862116 14.484282 8.413335 9.692278 48 H 7.109438 9.856213 12.292658 6.110797 8.123024 6 7 8 9 10 6 N 0.000000 7 N 5.116984 0.000000 8 N 6.985051 2.255330 0.000000 9 N 7.602954 10.708629 12.824605 0.000000 10 C 3.191126 2.945122 4.383065 10.307880 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571673 2.419601 3.596771 10.384754 1.549791 13 C 4.631380 3.311416 4.125771 11.733304 1.531780 14 C 3.005305 5.365016 6.865202 10.069465 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152136 4.297589 12.858766 2.570171 17 C 5.440751 3.592335 4.418359 12.084939 2.544919 18 C 1.375819 5.982484 7.793495 6.859209 4.382318 19 C 6.832180 5.042020 4.744565 14.146509 3.860738 20 C 6.783100 4.579556 4.853626 13.434256 3.840023 21 C 6.065253 2.199277 1.324105 12.360343 3.507250 22 C 2.314948 6.420902 7.942947 7.768043 4.753039 23 C 7.360782 5.196078 4.986782 14.384180 4.326845 24 C 2.448970 6.709138 8.678076 5.391745 5.484667 25 C 6.430845 1.323535 1.353612 11.832581 4.039360 26 C 3.734749 7.909709 9.799006 4.832229 6.781625 27 C 2.827973 6.495399 8.631519 4.832498 5.530245 28 C 4.870163 8.771613 10.742749 3.509812 7.876580 29 C 4.212082 7.515461 9.685286 3.509885 6.823810 30 C 5.063464 8.597911 10.693309 2.592093 7.897533 31 C 6.457866 9.732516 11.845284 1.163531 9.213756 32 H 3.327937 4.925423 5.933473 10.929980 2.141522 33 H 2.999043 2.717505 4.209075 9.417926 2.165549 34 H 4.022444 3.298834 3.917536 11.047859 2.202771 35 H 2.764325 5.292282 7.051371 9.268675 2.819045 36 H 4.039496 5.460165 6.747507 11.021505 2.763135 37 H 3.252194 6.374545 7.830123 10.137874 3.497058 38 H 3.752271 1.945369 4.033807 9.614924 1.929741 39 H 5.198974 3.496368 4.752026 11.357764 2.709138 40 H 7.576611 5.867036 5.273900 15.005178 4.724269 41 H 7.518786 5.168988 5.457145 13.820708 4.711580 42 H 6.402824 3.227060 2.154165 12.972684 3.908189 43 H 3.358825 7.255778 8.682408 7.738200 5.766142 44 H 7.142342 2.102566 2.149661 12.019739 4.873398 45 H 4.093844 8.330748 10.071645 5.636196 7.082025 46 H 2.452239 5.727658 7.916842 5.653465 4.738226 47 H 5.836952 9.732969 11.645751 3.491018 8.861991 48 H 4.845883 7.644053 9.863193 3.491092 7.148454 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827970 4.486771 17 C 3.560774 3.635429 1.395885 3.611163 4.890497 18 C 3.665164 4.403782 5.861125 4.277686 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829125 20 C 4.740600 4.792196 2.440261 4.674857 6.151834 21 C 4.803707 2.523871 3.402001 5.991533 5.400928 22 C 3.912917 4.503589 6.154381 4.781119 2.437235 23 C 5.074265 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527327 6.982494 5.318023 3.578016 25 C 5.570223 3.465677 4.006422 6.469716 6.135867 26 C 6.153945 6.679944 8.288188 6.583045 4.722114 27 C 5.200569 5.762629 6.971120 5.365747 4.115718 28 C 7.344184 7.806677 9.382510 7.655690 5.970253 29 C 6.562176 7.034755 8.236542 6.632441 5.501237 30 C 7.522262 7.964064 9.362696 7.679830 6.298477 31 C 8.895427 9.286769 10.656461 8.982912 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088793 2.861094 4.219336 3.076712 35 H 2.163939 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636668 6.479470 41 H 5.623756 5.704730 3.426533 5.379604 7.006920 42 H 4.969320 2.862406 3.711428 6.238333 5.568111 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798484 7.183213 6.978390 45 H 6.339647 6.866900 8.569954 6.883346 4.849163 46 H 4.546819 5.147809 6.111176 4.615920 3.708900 47 H 8.285538 8.718630 10.374657 8.627667 6.868262 48 H 7.027456 7.462332 8.476188 6.967856 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439577 4.090585 6.840106 4.147087 4.710086 22 C 6.648420 7.243109 1.373371 8.011246 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880785 7.709656 1.467740 9.232264 9.085485 25 C 4.602654 4.080858 7.279437 5.197962 4.728857 26 C 9.106532 9.076491 2.508205 10.473304 10.449349 27 C 8.053279 7.460675 2.478545 9.350382 8.835407 28 C 10.292854 10.057034 3.777479 11.649387 11.439941 29 C 9.369555 8.619361 3.758526 10.646397 9.979763 30 C 10.413994 9.856070 4.267157 11.731391 11.230697 31 C 11.753576 11.064912 5.695692 13.054041 12.426614 32 H 2.755106 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612510 5.446813 5.718652 34 H 2.909212 4.161339 4.713280 4.189209 5.156162 35 H 4.551090 3.809518 4.075131 5.572790 4.968530 36 H 3.362494 2.986332 5.339819 4.149276 3.837067 37 H 4.553003 4.616684 4.323592 5.522056 5.572666 38 H 3.982395 2.866323 4.858347 5.029646 4.178772 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347710 4.591186 7.109610 3.980423 5.090103 43 H 7.567212 8.278962 2.219678 8.921795 9.548360 44 H 5.483424 4.605830 7.994879 5.958152 5.140184 45 H 9.245729 9.484178 2.740928 10.617960 10.833671 46 H 7.274401 6.487873 2.665989 8.525311 7.850752 47 H 11.234237 11.094219 4.655314 12.600596 12.476500 48 H 9.696830 8.688768 4.628169 10.915102 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711882 8.834997 0.000000 24 C 7.859916 2.536360 9.745297 0.000000 25 C 2.089800 7.649701 5.229690 8.000094 0.000000 26 C 8.956159 3.029971 11.059050 1.403609 9.169464 27 C 7.982744 3.768181 9.669797 1.403615 7.768209 28 C 10.003125 4.411596 12.148170 2.425137 10.004592 29 C 9.138559 4.951272 10.892318 2.425992 8.732623 30 C 10.088194 5.212571 12.075770 2.799652 9.808581 31 C 11.323506 6.617430 13.335116 4.228213 10.894398 32 H 4.797786 4.233792 4.856991 5.688928 5.924568 33 H 3.247338 3.775202 6.101400 4.630891 3.889929 34 H 2.645799 4.497220 5.139897 5.981297 4.132591 35 H 6.304743 4.871476 5.719489 4.864049 6.452096 36 H 5.961836 5.803192 4.323032 6.375246 6.415445 37 H 6.876152 4.697795 5.948927 5.370460 7.496864 38 H 3.671176 5.579689 5.076068 5.536371 3.129333 39 H 4.554642 7.206482 3.375042 7.309910 4.103664 40 H 4.637367 8.530627 2.164082 9.965342 5.932463 41 H 5.520197 9.390010 2.146713 9.746080 5.204369 42 H 1.080769 6.922284 4.803364 8.247435 3.149698 43 H 7.584221 1.081200 9.807877 2.945859 8.443367 44 H 3.135141 8.478645 5.778254 8.578747 1.081214 45 H 9.135248 2.738687 11.322551 2.164548 9.573046 46 H 7.324634 4.028950 8.748529 2.148133 7.000879 47 H 10.886041 5.076698 13.148449 3.409854 10.946969 48 H 9.440807 5.892830 11.027260 3.411061 8.806004 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512711 8.386274 33 H 5.731534 4.910544 6.825363 6.149767 7.007739 34 H 7.024385 6.427577 8.244159 7.740424 8.562652 35 H 6.187678 4.660744 7.125541 5.841372 6.979670 36 H 7.661094 6.340284 8.715451 7.574307 8.680289 37 H 6.510420 5.573872 7.606952 6.818138 7.743847 38 H 6.874743 5.163532 7.721817 6.239507 7.448188 39 H 8.704005 6.881464 9.575350 7.946205 9.241389 40 H 11.149886 10.190494 12.375367 11.514553 12.545509 41 H 11.133035 9.363879 12.047856 10.426332 11.729276 42 H 9.279020 8.530665 10.407926 9.744432 10.622078 43 H 2.927627 4.311128 4.259504 5.312230 5.292658 44 H 9.750790 8.196506 10.477630 9.042423 10.155649 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322586 3.301125 0.000000 34 H 9.925585 2.578087 1.778482 0.000000 35 H 8.218935 3.061666 4.289302 4.727587 0.000000 36 H 9.955199 2.501237 4.743044 4.520134 1.775669 37 H 9.049722 2.483912 4.905946 4.855761 1.774302 38 H 8.613350 4.033232 2.566554 3.473929 3.486811 39 H 10.381137 4.310106 4.507686 4.621381 3.490807 40 H 13.895151 4.521077 6.126002 4.662602 6.452904 41 H 12.859393 5.808306 6.570001 6.159630 5.525927 42 H 11.905217 4.726797 3.641130 2.544267 6.711842 43 H 6.626690 5.172364 4.590705 5.262714 5.934193 44 H 11.147136 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842697 5.943347 7.047377 6.647498 46 H 4.597680 5.562931 4.412260 5.915279 3.817434 47 H 2.673675 8.957274 7.720343 9.090140 8.141653 48 H 2.673386 8.041525 6.636355 8.266554 6.066344 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133479 4.671953 2.394813 0.000000 40 H 4.961517 6.181007 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731746 2.501129 4.303173 42 H 6.195790 7.016027 4.496749 5.225011 4.233954 43 H 6.849211 5.674945 6.556668 8.261190 9.375905 44 H 7.091618 8.242641 3.648089 4.460361 6.723913 45 H 7.970103 6.712346 7.409531 9.223190 11.207070 46 H 5.513598 4.974490 4.242501 5.853898 9.416100 47 H 9.700365 8.515574 8.757385 10.637757 13.290272 48 H 7.821803 7.237730 6.324354 7.910289 11.839789 41 42 43 44 45 41 H 0.000000 42 H 5.989927 0.000000 43 H 10.432904 7.586894 0.000000 44 H 5.409541 4.166842 9.274833 0.000000 45 H 11.589670 9.337608 2.281337 10.236735 0.000000 46 H 8.334576 7.935188 4.777526 7.400662 4.298856 47 H 13.105023 11.246254 4.716265 11.429166 2.459480 48 H 10.351815 10.135780 6.332065 8.995470 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932860205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390263495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3609 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001217 -0.000001739 -0.000001450 2 9 0.000000821 -0.000001193 0.000001008 3 9 -0.000000662 0.000000884 0.000002685 4 8 -0.000000575 0.000000752 0.000000522 5 7 0.000000406 -0.000000613 0.000002309 6 7 0.000000200 -0.000000132 -0.000001389 7 7 -0.000000203 0.000000192 0.000002673 8 7 0.000000293 -0.000000390 0.000004013 9 7 -0.000000845 0.000001220 -0.000003365 10 6 0.000000027 -0.000000003 0.000000621 11 6 0.000000147 -0.000000153 -0.000000581 12 6 0.000000498 -0.000000690 0.000001201 13 6 -0.000000201 0.000000278 0.000001086 14 6 -0.000000365 0.000000523 -0.000001289 15 6 0.000000442 -0.000000641 -0.000001045 16 6 0.000000206 -0.000000386 0.000001403 17 6 -0.000000848 0.000001109 0.000001462 18 6 0.000000456 -0.000000724 -0.000001878 19 6 0.000000127 -0.000000169 0.000001884 20 6 -0.000000976 0.000001329 0.000002016 21 6 0.000000632 -0.000000923 0.000003139 22 6 0.000001184 -0.000001555 -0.000001897 23 6 -0.000000536 0.000000710 0.000002099 24 6 0.000000279 -0.000000295 -0.000002169 25 6 -0.000000280 0.000000202 0.000003733 26 6 0.000000575 -0.000000778 -0.000002793 27 6 -0.000000405 0.000000586 -0.000001911 28 6 0.000000289 -0.000000444 -0.000002943 29 6 -0.000000766 0.000000965 -0.000002242 30 6 -0.000000371 0.000000492 -0.000002800 31 6 -0.000000393 0.000000934 -0.000003201 32 1 0.000000533 -0.000000730 -0.000000579 33 1 0.000000548 -0.000000796 0.000000888 34 1 0.000000927 -0.000001358 0.000001087 35 1 -0.000000738 0.000001069 -0.000001306 36 1 -0.000000582 0.000000839 -0.000000886 37 1 -0.000000222 0.000000359 -0.000002069 38 1 -0.000000586 0.000000820 0.000001299 39 1 -0.000001149 0.000001601 0.000001346 40 1 0.000000442 -0.000000677 0.000001990 41 1 -0.000001458 0.000001996 0.000002265 42 1 0.000001013 -0.000001502 0.000003095 43 1 0.000001538 -0.000002097 -0.000002212 44 1 -0.000000568 0.000000710 0.000004214 45 1 0.000001064 -0.000001437 -0.000003043 46 1 -0.000000621 0.000000940 -0.000001423 47 1 0.000000609 -0.000000743 -0.000003570 48 1 -0.000001122 0.000001659 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004214 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000026 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= -1.27D-11 DEPred=-6.38D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.31656212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49926 0.50074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 -0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 -0.00000 0.00000 2.26709 A6 1.95539 -0.00000 -0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 0.00000 1.79109 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 -0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 -0.00000 0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 -0.00000 0.00000 0.00000 1.89985 A25 1.95498 0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 -0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 -0.00000 -0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 -0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 -0.00000 0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 -0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 -0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 -0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 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0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 0.00000 2.10086 A75 2.08933 -0.00000 -0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 -0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 -0.00000 0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 0.00000 2.09581 A82 2.09323 0.00000 -0.00000 0.00000 -0.00000 2.09323 A83 2.09414 0.00000 -0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 -0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 0.00000 -0.00000 0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 -0.00000 -0.00000 -0.00000 3.12621 D5 -2.85307 0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 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 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.382131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633119 2.627137 2 9 0 -3.562616 -1.017887 1.751500 3 9 0 -6.953654 -0.906179 -1.480704 4 8 0 -0.769904 0.275559 -1.203627 5 7 0 -2.138747 1.986178 0.763998 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855258 2.696686 -0.349359 8 7 0 -3.726388 3.486126 0.631543 9 7 0 8.613572 0.928091 -1.745835 10 6 0 -1.497814 -0.216163 -0.101789 11 6 0 -0.873092 -1.582562 0.305069 12 6 0 -1.381775 0.793727 1.068044 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802277 -2.536244 -0.888872 15 6 0 0.489298 -1.406002 0.914281 16 6 0 -3.934333 -0.803306 0.467788 17 6 0 -3.417789 -0.208295 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274495 -0.973795 0.158913 20 6 0 -4.752356 -0.368207 -2.134180 21 6 0 -3.260877 2.458874 1.325305 22 6 0 2.411825 -1.233727 2.402342 23 6 0 -5.660372 -0.748564 -1.155949 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836149 3.584628 -0.383364 26 6 0 5.139553 -0.645119 1.221765 27 6 0 3.982849 -0.109161 -0.832842 28 6 0 6.342448 -0.258819 0.652503 29 6 0 5.180365 0.278298 -1.413946 30 6 0 6.367814 0.206432 -0.671253 31 6 0 7.605535 0.603997 -1.263517 32 1 0 -1.531104 -2.008902 1.069146 33 1 0 -0.331255 1.063730 1.198448 34 1 0 -1.765294 0.383510 2.000839 35 1 0 -0.133750 -2.135238 -1.652112 36 1 0 -1.794007 -2.674813 -1.327442 37 1 0 -0.424510 -3.511286 -0.570400 38 1 0 -0.985364 1.225226 -1.278095 39 1 0 -2.686364 0.082964 -2.517840 40 1 0 -5.988726 -1.269226 0.918743 41 1 0 -5.088819 -0.202968 -3.151952 42 1 0 -3.686955 2.035994 2.224022 43 1 0 3.095116 -1.209375 3.239906 44 1 0 -2.900659 4.328060 -1.165777 45 1 0 5.137210 -1.017649 2.241107 46 1 0 3.057377 -0.055803 -1.396105 47 1 0 7.264101 -0.319615 1.222223 48 1 0 5.204003 0.638211 -2.437598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545742 4.266734 6.301749 0.000000 5 N 4.998347 3.467992 6.048780 2.944741 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820852 7 N 5.869878 4.596383 6.344621 2.787404 1.350834 8 N 7.094536 4.644056 5.845440 4.734595 2.188148 9 N 9.345255 12.817087 15.677160 9.421752 11.091942 10 C 3.815813 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593751 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110528 6.391151 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330629 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255105 9.944523 4.298704 5.638445 19 C 6.554624 2.338549 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883935 3.515758 5.730085 4.167410 1.340777 22 C 1.712540 6.013661 10.143842 5.040274 5.810306 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623686 11.078773 5.079776 6.603563 25 C 7.016614 5.125284 6.190746 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453825 7.752865 27 C 4.966829 8.027369 10.984629 4.782693 6.664404 28 C 6.077177 9.994712 13.481690 7.369962 8.774002 29 C 6.285541 9.388283 12.191876 5.953985 7.824940 30 C 6.759532 10.294762 13.392334 7.157878 8.808463 31 C 8.184087 11.681115 14.638914 8.382091 10.048496 32 H 2.797450 2.361093 6.092765 3.311147 4.052532 33 H 3.241729 3.883386 7.410436 2.565851 2.075255 34 H 3.293173 2.292695 6.379931 3.357240 2.058589 35 H 4.400683 4.958847 6.931887 2.533333 5.181088 36 H 4.822418 3.918325 5.456511 3.125510 5.120332 37 H 3.893452 4.632059 7.088368 3.854929 5.911120 38 H 5.145229 4.566424 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780646 3.092721 5.749148 4.832918 2.128638 43 H 2.449417 6.824765 11.106478 6.073582 6.613244 44 H 7.958335 6.125998 6.627459 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959352 8.009019 46 H 4.893291 7.393059 10.047439 3.846417 5.986270 47 H 6.780830 10.862114 14.484282 8.413336 9.692276 48 H 7.109438 9.856207 12.292657 6.110791 8.123006 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985047 2.255330 0.000000 9 N 7.602955 10.708616 12.824589 0.000000 10 C 3.191124 2.945122 4.383066 10.307876 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571669 2.419601 3.596771 10.384744 1.549791 13 C 4.631379 3.311416 4.125773 11.733301 1.531780 14 C 3.005307 5.365016 6.865204 10.069469 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501062 4.152135 4.297591 12.858763 2.570172 17 C 5.440751 3.592335 4.418362 12.084938 2.544919 18 C 1.375819 5.982481 7.793491 6.859209 4.382317 19 C 6.832179 5.042019 4.744567 14.146507 3.860738 20 C 6.783100 4.579556 4.853629 13.434256 3.840023 21 C 6.065248 2.199277 1.324105 12.360329 3.507251 22 C 2.314948 6.420903 7.942946 7.768043 4.753039 23 C 7.360782 5.196078 4.986785 14.384179 4.326846 24 C 2.448970 6.709132 8.678068 5.391745 5.484665 25 C 6.430841 1.323535 1.353612 11.832566 4.039361 26 C 3.734748 7.909707 9.799003 4.832230 6.781625 27 C 2.827974 6.495385 8.631504 4.832498 5.530240 28 C 4.870163 8.771609 10.742743 3.509812 7.876578 29 C 4.212082 7.515446 9.685269 3.509885 6.823805 30 C 5.063464 8.597900 10.693296 2.592093 7.897530 31 C 6.457866 9.732504 11.845270 1.163531 9.213753 32 H 3.327937 4.925423 5.933474 10.929981 2.141521 33 H 2.999037 2.717505 4.209075 9.417915 2.165549 34 H 4.022439 3.298834 3.917536 11.047849 2.202771 35 H 2.764326 5.292281 7.051373 9.268679 2.819046 36 H 4.039497 5.460164 6.747510 11.021509 2.763135 37 H 3.252197 6.374544 7.830124 10.137882 3.497058 38 H 3.752269 1.945369 4.033807 9.614917 1.929741 39 H 5.198974 3.496368 4.752029 11.357763 2.709138 40 H 7.576610 5.867035 5.273901 15.005175 4.724270 41 H 7.518786 5.168988 5.457148 13.820708 4.711580 42 H 6.402820 3.227060 2.154165 12.972670 3.908190 43 H 3.358825 7.255780 8.682408 7.738199 5.766142 44 H 7.142338 2.102566 2.149661 12.019724 4.873398 45 H 4.093843 8.330751 10.071647 5.636196 7.082026 46 H 2.452241 5.727639 7.916823 5.653465 4.738220 47 H 5.836951 9.732967 11.645747 3.491018 8.861990 48 H 4.845884 7.644032 9.863171 3.491092 7.148448 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403779 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402002 5.991535 5.400927 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527322 6.982493 5.318025 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153944 6.679942 8.288188 6.583045 4.722114 27 C 5.200570 5.762618 6.971117 5.365753 4.115718 28 C 7.344183 7.806673 9.382509 7.655691 5.970253 29 C 6.562176 7.034743 8.236539 6.632447 5.501238 30 C 7.522262 7.964056 9.362694 7.679833 6.298477 31 C 8.895428 9.286760 10.656459 8.982916 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088793 2.861094 4.219335 3.076710 35 H 2.163939 4.187558 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636670 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568110 43 H 4.949668 5.363949 7.153193 5.830699 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978389 45 H 6.339646 6.866901 8.569954 6.883343 4.849162 46 H 4.546820 5.147795 6.111172 4.615929 3.708901 47 H 8.285537 8.718628 10.374657 8.627666 6.868262 48 H 7.027457 7.462318 8.476184 6.967864 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090587 6.840101 4.147089 4.710088 22 C 6.648419 7.243110 1.373371 8.011245 8.523769 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232262 9.085485 25 C 4.602655 4.080859 7.279434 5.197963 4.728859 26 C 9.106531 9.076491 2.508205 10.473303 10.449350 27 C 8.053276 7.460674 2.478545 9.350380 8.835406 28 C 10.292853 10.057034 3.777479 11.649386 11.439941 29 C 9.369552 8.619360 3.758526 10.646395 9.979762 30 C 10.413991 9.856069 4.267157 11.731389 11.230697 31 C 11.753573 11.064911 5.695692 13.054039 12.426614 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468719 3.612506 5.446813 5.718653 34 H 2.909211 4.161339 4.713276 4.189208 5.156162 35 H 4.551093 3.809520 4.075132 5.572793 4.968532 36 H 3.362497 2.986333 5.339819 4.149279 3.837068 37 H 4.553004 4.616684 4.323594 5.522057 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347713 4.591188 7.109606 3.980426 5.090106 43 H 7.567211 8.278963 2.219678 8.921794 9.548360 44 H 5.483424 4.605832 7.994876 5.958152 5.140186 45 H 9.245729 9.484179 2.740928 10.617960 10.833672 46 H 7.274397 6.487871 2.665989 8.525308 7.850750 47 H 11.234236 11.094219 4.655314 12.600595 12.476500 48 H 9.696826 8.688766 4.628169 10.915099 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859909 2.536360 9.745296 0.000000 25 C 2.089800 7.649701 5.229691 8.000087 0.000000 26 C 8.956155 3.029971 11.059050 1.403609 9.169461 27 C 7.982729 3.768180 9.669795 1.403615 7.768195 28 C 10.003118 4.411596 12.148170 2.425137 10.004587 29 C 9.138543 4.951272 10.892317 2.425992 8.732606 30 C 10.088182 5.212571 12.075769 2.799652 9.808569 31 C 11.323492 6.617430 13.335115 4.228214 10.894384 32 H 4.797787 4.233792 4.856990 5.688928 5.924568 33 H 3.247338 3.775203 6.101400 4.630883 3.889929 34 H 2.645799 4.497219 5.139896 5.981291 4.132591 35 H 6.304744 4.871475 5.719492 4.864051 6.452096 36 H 5.961838 5.803192 4.323034 6.375248 6.415445 37 H 6.876153 4.697794 5.948928 5.370464 7.496865 38 H 3.671177 5.579691 5.076068 5.536369 3.129334 39 H 4.554644 7.206483 3.375042 7.309910 4.103666 40 H 4.637369 8.530626 2.164082 9.965340 5.932463 41 H 5.520200 9.390011 2.146713 9.746080 5.204371 42 H 1.080769 6.922282 4.803368 8.247427 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443368 44 H 3.135141 8.478646 5.778255 8.578741 1.081214 45 H 9.135249 2.738688 11.322551 2.164548 9.573049 46 H 7.324616 4.028950 8.748527 2.148134 7.000859 47 H 10.886036 5.076699 13.148448 3.409854 10.946967 48 H 9.440787 5.892829 11.027258 3.411061 8.805981 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076459 7.512712 8.386274 33 H 5.731531 4.910530 6.825358 6.149753 7.007729 34 H 7.024382 6.427567 8.244154 7.740413 8.562644 35 H 6.187677 4.660749 7.125542 5.841378 6.979674 36 H 7.661094 6.340289 8.715452 7.574312 8.680292 37 H 6.510420 5.573881 7.606955 6.818148 7.743854 38 H 6.874743 5.163524 7.721815 6.239498 7.448183 39 H 8.704006 6.881463 9.575351 7.946204 9.241389 40 H 11.149884 10.190491 12.375365 11.514550 12.545506 41 H 11.133036 9.363879 12.047857 10.426333 11.729276 42 H 9.279015 8.530651 10.407918 9.744417 10.622066 43 H 2.927627 4.311127 4.259504 5.312229 5.292657 44 H 9.750788 8.196491 10.477625 9.042406 10.155637 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322576 3.301125 0.000000 34 H 9.925576 2.578087 1.778482 0.000000 35 H 8.218939 3.061666 4.289300 4.727587 0.000000 36 H 9.955203 2.501238 4.743044 4.520135 1.775669 37 H 9.049729 2.483912 4.905945 4.855760 1.774302 38 H 8.613344 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310105 4.507687 4.621381 3.490809 40 H 13.895149 4.521077 6.126002 4.662601 6.452907 41 H 12.859394 5.808305 6.570001 6.159629 5.525929 42 H 11.905204 4.726798 3.641129 2.544267 6.711844 43 H 6.626689 5.172364 4.590706 5.262713 5.934192 44 H 11.147122 6.857672 4.779879 5.184206 7.047449 45 H 4.583095 6.842696 5.943349 7.047378 6.647495 46 H 4.597680 5.562932 4.412242 5.915266 3.817444 47 H 2.673675 8.957274 7.720340 9.090137 8.141652 48 H 2.673386 8.041526 6.636338 8.266541 6.066352 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133478 4.671953 2.394814 0.000000 40 H 4.961521 6.181009 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195793 7.016029 4.496750 5.225013 4.233956 43 H 6.849211 5.674944 6.556670 8.261192 9.375903 44 H 7.091618 8.242642 3.648089 4.460363 6.723913 45 H 7.970100 6.712342 7.409534 9.223191 11.207069 46 H 5.513605 4.974504 4.242489 5.853897 9.416097 47 H 9.700364 8.515575 8.757385 10.637758 13.290270 48 H 7.821810 7.237743 6.324342 7.910287 11.839786 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432904 7.586892 0.000000 44 H 5.409543 4.166842 9.274834 0.000000 45 H 11.589671 9.337608 2.281338 10.236738 0.000000 46 H 8.334576 7.935171 4.777525 7.400642 4.298856 47 H 13.105024 11.246249 4.716265 11.429163 2.459480 48 H 10.351815 10.135761 6.332064 8.995447 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933945378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391348713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2815 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.63D-09 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001240 -0.000001728 -0.000001419 2 9 0.000000828 -0.000001194 0.000000999 3 9 -0.000000683 0.000000882 0.000002670 4 8 -0.000000565 0.000000770 0.000000556 5 7 0.000000347 -0.000000574 0.000002360 6 7 0.000000165 -0.000000159 -0.000001397 7 7 -0.000000173 0.000000188 0.000002662 8 7 0.000000297 -0.000000458 0.000004024 9 7 -0.000000808 0.000001223 -0.000003379 10 6 -0.000000022 0.000000019 0.000000585 11 6 0.000000156 -0.000000199 -0.000000581 12 6 0.000000496 -0.000000709 0.000001180 13 6 -0.000000224 0.000000260 0.000001138 14 6 -0.000000378 0.000000541 -0.000001266 15 6 0.000000449 -0.000000619 -0.000001091 16 6 0.000000233 -0.000000366 0.000001341 17 6 -0.000000807 0.000001112 0.000001499 18 6 0.000000477 -0.000000706 -0.000001847 19 6 0.000000131 -0.000000171 0.000001873 20 6 -0.000000983 0.000001336 0.000001993 21 6 0.000000625 -0.000000912 0.000003129 22 6 0.000001155 -0.000001561 -0.000001898 23 6 -0.000000520 0.000000690 0.000002159 24 6 0.000000252 -0.000000295 -0.000002184 25 6 -0.000000269 0.000000240 0.000003716 26 6 0.000000622 -0.000000761 -0.000002787 27 6 -0.000000371 0.000000588 -0.000001927 28 6 0.000000316 -0.000000374 -0.000003114 29 6 -0.000000626 0.000000960 -0.000002183 30 6 -0.000000310 0.000000490 -0.000002807 31 6 -0.000000626 0.000000872 -0.000003097 32 1 0.000000534 -0.000000729 -0.000000583 33 1 0.000000558 -0.000000799 0.000000883 34 1 0.000000934 -0.000001351 0.000001101 35 1 -0.000000734 0.000001070 -0.000001313 36 1 -0.000000582 0.000000837 -0.000000889 37 1 -0.000000220 0.000000356 -0.000002074 38 1 -0.000000593 0.000000810 0.000001293 39 1 -0.000001160 0.000001609 0.000001336 40 1 0.000000446 -0.000000679 0.000001984 41 1 -0.000001458 0.000001999 0.000002264 42 1 0.000001024 -0.000001508 0.000003077 43 1 0.000001535 -0.000002102 -0.000002206 44 1 -0.000000568 0.000000710 0.000004220 45 1 0.000001058 -0.000001429 -0.000003027 46 1 -0.000000639 0.000000928 -0.000001429 47 1 0.000000575 -0.000000738 -0.000003569 48 1 -0.000001133 0.000001631 -0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004220 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000008 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 2.00D-11 DEPred=-3.38D-12 R=-5.92D+00 Trust test=-5.92D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.49638379D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.634834D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633116 2.627137 2 9 0 -3.562616 -1.017889 1.751499 3 9 0 -6.953653 -0.906180 -1.480707 4 8 0 -0.769904 0.275562 -1.203626 5 7 0 -2.138749 1.986178 0.764000 6 7 0 1.556316 -1.068445 0.257635 7 7 0 -1.855259 2.696687 -0.349356 8 7 0 -3.726391 3.486125 0.631545 9 7 0 8.613573 0.928086 -1.745837 10 6 0 -1.497814 -0.216162 -0.101789 11 6 0 -0.873092 -1.582561 0.305069 12 6 0 -1.381776 0.793727 1.068046 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802277 -2.536242 -0.888872 15 6 0 0.489298 -1.406001 0.914281 16 6 0 -3.934333 -0.803308 0.467787 17 6 0 -3.417789 -0.208293 -1.772192 18 6 0 2.655891 -0.964234 1.077972 19 6 0 -5.274495 -0.973797 0.158911 20 6 0 -4.752356 -0.368205 -2.134181 21 6 0 -3.260880 2.458873 1.325307 22 6 0 2.411825 -1.233724 2.402342 23 6 0 -5.660371 -0.748565 -1.155951 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836152 3.584628 -0.383361 26 6 0 5.139553 -0.645115 1.221765 27 6 0 3.982851 -0.109166 -0.832844 28 6 0 6.342448 -0.258817 0.652503 29 6 0 5.180366 0.278292 -1.413949 30 6 0 6.367815 0.206429 -0.671254 31 6 0 7.605537 0.603993 -1.263518 32 1 0 -1.531103 -2.008902 1.069146 33 1 0 -0.331257 1.063731 1.198451 34 1 0 -1.765296 0.383509 2.000840 35 1 0 -0.133750 -2.135236 -1.652112 36 1 0 -1.794006 -2.674811 -1.327442 37 1 0 -0.424509 -3.511284 -0.570401 38 1 0 -0.985364 1.225228 -1.278092 39 1 0 -2.686363 0.082967 -2.517840 40 1 0 -5.988726 -1.269230 0.918740 41 1 0 -5.088818 -0.202965 -3.151953 42 1 0 -3.686958 2.035992 2.224023 43 1 0 3.095116 -1.209372 3.239906 44 1 0 -2.900661 4.328062 -1.165774 45 1 0 5.137210 -1.017641 2.241110 46 1 0 3.057378 -0.055811 -1.396108 47 1 0 7.264101 -0.319610 1.222224 48 1 0 5.204006 0.638201 -2.437602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545741 4.266734 6.301749 0.000000 5 N 4.998346 3.467993 6.048780 2.944741 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820853 7 N 5.869876 4.596383 6.344621 2.787404 1.350834 8 N 7.094535 4.644057 5.845440 4.734594 2.188148 9 N 9.345255 12.817089 15.677160 9.421753 11.091947 10 C 3.815812 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593750 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110527 6.391150 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255106 9.944523 4.298703 5.638447 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883934 3.515759 5.730084 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040272 5.810306 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623688 11.078774 5.079776 6.603565 25 C 7.016612 5.125285 6.190747 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453824 7.752866 27 C 4.966829 8.027371 10.984629 4.782695 6.664410 28 C 6.077177 9.994713 13.481690 7.369961 8.774004 29 C 6.285541 9.388285 12.191877 5.953987 7.824947 30 C 6.759533 10.294764 13.392335 7.157879 8.808467 31 C 8.184087 11.681116 14.638914 8.382092 10.048501 32 H 2.797450 2.361093 6.092766 3.311147 4.052532 33 H 3.241727 3.883386 7.410436 2.565851 2.075255 34 H 3.293172 2.292695 6.379931 3.357240 2.058589 35 H 4.400684 4.958846 6.931885 2.533333 5.181088 36 H 4.822418 3.918323 5.456510 3.125511 5.120332 37 H 3.893454 4.632058 7.088367 3.854929 5.911120 38 H 5.145227 4.566424 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833088 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780645 3.092722 5.749147 4.832918 2.128638 43 H 2.449417 6.824765 11.106479 6.073581 6.613244 44 H 7.958333 6.125999 6.627459 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959351 8.009017 46 H 4.893292 7.393061 10.047439 3.846420 5.986278 47 H 6.780830 10.862115 14.484282 8.413335 9.692276 48 H 7.109438 9.856210 12.292657 6.110794 8.123014 6 7 8 9 10 6 N 0.000000 7 N 5.116981 0.000000 8 N 6.985049 2.255330 0.000000 9 N 7.602955 10.708621 12.824595 0.000000 10 C 3.191125 2.945122 4.383065 10.307878 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571671 2.419601 3.596771 10.384748 1.549791 13 C 4.631379 3.311416 4.125772 11.733302 1.531780 14 C 3.005306 5.365016 6.865203 10.069468 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152136 4.297591 12.858764 2.570172 17 C 5.440751 3.592335 4.418361 12.084938 2.544919 18 C 1.375819 5.982482 7.793492 6.859209 4.382318 19 C 6.832180 5.042020 4.744567 14.146507 3.860738 20 C 6.783100 4.579556 4.853628 13.434256 3.840023 21 C 6.065250 2.199277 1.324105 12.360334 3.507251 22 C 2.314948 6.420902 7.942946 7.768043 4.753039 23 C 7.360782 5.196078 4.986784 14.384179 4.326846 24 C 2.448970 6.709134 8.678071 5.391745 5.484666 25 C 6.430842 1.323535 1.353612 11.832572 4.039361 26 C 3.734748 7.909707 9.799004 4.832230 6.781625 27 C 2.827973 6.495391 8.631510 4.832498 5.530242 28 C 4.870163 8.771610 10.742745 3.509812 7.876579 29 C 4.212082 7.515452 9.685276 3.509885 6.823807 30 C 5.063464 8.597904 10.693301 2.592093 7.897531 31 C 6.457866 9.732509 11.845275 1.163531 9.213754 32 H 3.327937 4.925423 5.933473 10.929981 2.141521 33 H 2.999039 2.717505 4.209075 9.417920 2.165549 34 H 4.022442 3.298834 3.917536 11.047854 2.202771 35 H 2.764326 5.292281 7.051373 9.268678 2.819046 36 H 4.039497 5.460165 6.747509 11.021507 2.763135 37 H 3.252195 6.374544 7.830124 10.137879 3.497058 38 H 3.752270 1.945369 4.033807 9.614920 1.929741 39 H 5.198974 3.496367 4.752027 11.357763 2.709138 40 H 7.576610 5.867036 5.273902 15.005176 4.724269 41 H 7.518786 5.168987 5.457147 13.820708 4.711580 42 H 6.402822 3.227060 2.154165 12.972676 3.908190 43 H 3.358825 7.255778 8.682407 7.738199 5.766142 44 H 7.142339 2.102566 2.149661 12.019729 4.873398 45 H 4.093844 8.330749 10.071645 5.636196 7.082025 46 H 2.452240 5.727647 7.916831 5.653465 4.738222 47 H 5.836951 9.732967 11.645748 3.491018 8.861990 48 H 4.845883 7.644041 9.863181 3.491092 7.148451 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403780 5.861125 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851786 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402002 5.991535 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527324 6.982493 5.318024 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153945 6.679942 8.288188 6.583045 4.722114 27 C 5.200569 5.762623 6.971118 5.365751 4.115718 28 C 7.344184 7.806675 9.382509 7.655690 5.970253 29 C 6.562176 7.034748 8.236540 6.632444 5.501237 30 C 7.522262 7.964060 9.362695 7.679832 6.298477 31 C 8.895427 9.286764 10.656460 8.982915 7.708679 32 H 1.094787 2.806605 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076711 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881456 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568110 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978389 45 H 6.339646 6.866900 8.569954 6.883345 4.849163 46 H 4.546819 5.147802 6.111174 4.615925 3.708900 47 H 8.285537 8.718629 10.374657 8.627667 6.868262 48 H 7.027457 7.462324 8.476185 6.967860 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090586 6.840103 4.147089 4.710088 22 C 6.648419 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709655 1.467740 9.232263 9.085485 25 C 4.602655 4.080859 7.279435 5.197963 4.728858 26 C 9.106531 9.076491 2.508205 10.473304 10.449350 27 C 8.053277 7.460675 2.478545 9.350381 8.835406 28 C 10.292853 10.057034 3.777479 11.649387 11.439941 29 C 9.369553 8.619360 3.758526 10.646396 9.979762 30 C 10.413992 9.856069 4.267157 11.731389 11.230697 31 C 11.753574 11.064911 5.695692 13.054040 12.426613 32 H 2.755105 3.856810 4.315359 3.989104 4.830078 33 H 4.123331 4.468718 3.612507 5.446813 5.718652 34 H 2.909211 4.161339 4.713278 4.189208 5.156161 35 H 4.551091 3.809519 4.075132 5.572792 4.968531 36 H 3.362495 2.986333 5.339819 4.149277 3.837068 37 H 4.553003 4.616685 4.323593 5.522056 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347713 4.591187 7.109608 3.980426 5.090105 43 H 7.567211 8.278962 2.219678 8.921794 9.548360 44 H 5.483425 4.605831 7.994877 5.958153 5.140186 45 H 9.245729 9.484178 2.740928 10.617960 10.833671 46 H 7.274399 6.487872 2.665989 8.525310 7.850751 47 H 11.234236 11.094219 4.655314 12.600595 12.476500 48 H 9.696828 8.688767 4.628169 10.915100 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711884 8.834997 0.000000 24 C 7.859912 2.536360 9.745297 0.000000 25 C 2.089800 7.649700 5.229691 8.000089 0.000000 26 C 8.956156 3.029971 11.059050 1.403609 9.169461 27 C 7.982736 3.768181 9.669796 1.403615 7.768201 28 C 10.003120 4.411596 12.148170 2.425137 10.004588 29 C 9.138550 4.951272 10.892318 2.425992 8.732613 30 C 10.088187 5.212571 12.075769 2.799652 9.808573 31 C 11.323498 6.617430 13.335115 4.228214 10.894389 32 H 4.797787 4.233792 4.856991 5.688928 5.924568 33 H 3.247338 3.775202 6.101400 4.630887 3.889929 34 H 2.645799 4.497219 5.139896 5.981294 4.132591 35 H 6.304744 4.871475 5.719490 4.864050 6.452096 36 H 5.961838 5.803192 4.323033 6.375247 6.415445 37 H 6.876153 4.697794 5.948928 5.370463 7.496865 38 H 3.671176 5.579690 5.076068 5.536369 3.129333 39 H 4.554643 7.206482 3.375042 7.309910 4.103665 40 H 4.637369 8.530626 2.164082 9.965341 5.932464 41 H 5.520199 9.390010 2.146713 9.746080 5.204370 42 H 1.080769 6.922282 4.803367 8.247431 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443367 44 H 3.135141 8.478644 5.778255 8.578743 1.081214 45 H 9.135248 2.738688 11.322551 2.164548 9.573047 46 H 7.324624 4.028950 8.748528 2.148133 7.000868 47 H 10.886037 5.076698 13.148448 3.409854 10.946967 48 H 9.440795 5.892830 11.027259 3.411061 8.805991 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512712 8.386274 33 H 5.731532 4.910537 6.825360 6.149759 7.007733 34 H 7.024383 6.427572 8.244156 7.740418 8.562648 35 H 6.187678 4.660747 7.125542 5.841376 6.979672 36 H 7.661094 6.340287 8.715452 7.574310 8.680291 37 H 6.510420 5.573877 7.606954 6.818144 7.743851 38 H 6.874742 5.163527 7.721815 6.239501 7.448184 39 H 8.704006 6.881464 9.575350 7.946204 9.241389 40 H 11.149885 10.190492 12.375366 11.514551 12.545507 41 H 11.133035 9.363879 12.047857 10.426332 11.729276 42 H 9.279017 8.530657 10.407921 9.744424 10.622071 43 H 2.927627 4.311128 4.259504 5.312229 5.292658 44 H 9.750788 8.196497 10.477626 9.042412 10.155641 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322580 3.301125 0.000000 34 H 9.925580 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501237 4.743044 4.520134 1.775669 37 H 9.049726 2.483912 4.905945 4.855760 1.774302 38 H 8.613346 4.033232 2.566555 3.473929 3.486812 39 H 10.381137 4.310106 4.507686 4.621381 3.490809 40 H 13.895150 4.521077 6.126002 4.662601 6.452905 41 H 12.859394 5.808306 6.570001 6.159629 5.525929 42 H 11.905209 4.726798 3.641129 2.544267 6.711844 43 H 6.626690 5.172364 4.590705 5.262714 5.934192 44 H 11.147126 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842696 5.943347 7.047378 6.647497 46 H 4.597680 5.562931 4.412251 5.915272 3.817440 47 H 2.673675 8.957274 7.720341 9.090139 8.141653 48 H 2.673386 8.041525 6.636346 8.266547 6.066348 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133479 4.671953 2.394813 0.000000 40 H 4.961519 6.181008 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195792 7.016028 4.496750 5.225012 4.233957 43 H 6.849211 5.674945 6.556669 8.261191 9.375904 44 H 7.091618 8.242642 3.648089 4.460362 6.723914 45 H 7.970102 6.712344 7.409532 9.223190 11.207069 46 H 5.513602 4.974498 4.242494 5.853897 9.416098 47 H 9.700365 8.515575 8.757385 10.637758 13.290271 48 H 7.821807 7.237737 6.324347 7.910288 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432904 7.586892 0.000000 44 H 5.409542 4.166842 9.274833 0.000000 45 H 11.589670 9.337607 2.281337 10.236736 0.000000 46 H 8.334576 7.935179 4.777525 7.400650 4.298856 47 H 13.105023 11.246251 4.716265 11.429163 2.459480 48 H 10.351815 10.135769 6.332065 8.995457 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933437612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390840950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2478 1012. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2621 2160. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001238 -0.000001731 -0.000001417 2 9 0.000000816 -0.000001194 0.000001001 3 9 -0.000000697 0.000000881 0.000002667 4 8 -0.000000554 0.000000742 0.000000541 5 7 0.000000274 -0.000000584 0.000002449 6 7 0.000000155 -0.000000151 -0.000001410 7 7 -0.000000119 0.000000187 0.000002615 8 7 0.000000344 -0.000000497 0.000004065 9 7 -0.000000831 0.000001217 -0.000003371 10 6 -0.000000043 0.000000006 0.000000601 11 6 0.000000145 -0.000000193 -0.000000602 12 6 0.000000518 -0.000000716 0.000001188 13 6 -0.000000242 0.000000255 0.000001122 14 6 -0.000000378 0.000000543 -0.000001273 15 6 0.000000465 -0.000000619 -0.000001080 16 6 0.000000229 -0.000000357 0.000001316 17 6 -0.000000774 0.000001105 0.000001533 18 6 0.000000452 -0.000000716 -0.000001863 19 6 0.000000150 -0.000000169 0.000001884 20 6 -0.000000989 0.000001338 0.000001979 21 6 0.000000624 -0.000000910 0.000003105 22 6 0.000001151 -0.000001570 -0.000001863 23 6 -0.000000513 0.000000689 0.000002189 24 6 0.000000269 -0.000000291 -0.000002176 25 6 -0.000000336 0.000000279 0.000003714 26 6 0.000000637 -0.000000767 -0.000002770 27 6 -0.000000379 0.000000598 -0.000001963 28 6 0.000000308 -0.000000380 -0.000003099 29 6 -0.000000627 0.000000965 -0.000002179 30 6 -0.000000323 0.000000497 -0.000002815 31 6 -0.000000579 0.000000884 -0.000003116 32 1 0.000000544 -0.000000730 -0.000000581 33 1 0.000000561 -0.000000795 0.000000887 34 1 0.000000939 -0.000001341 0.000001084 35 1 -0.000000737 0.000001068 -0.000001307 36 1 -0.000000574 0.000000839 -0.000000884 37 1 -0.000000221 0.000000359 -0.000002073 38 1 -0.000000597 0.000000824 0.000001292 39 1 -0.000001159 0.000001606 0.000001330 40 1 0.000000444 -0.000000676 0.000001981 41 1 -0.000001464 0.000001999 0.000002251 42 1 0.000001039 -0.000001487 0.000003048 43 1 0.000001540 -0.000002102 -0.000002207 44 1 -0.000000563 0.000000712 0.000004208 45 1 0.000001056 -0.000001440 -0.000003030 46 1 -0.000000643 0.000000933 -0.000001426 47 1 0.000000582 -0.000000748 -0.000003563 48 1 -0.000001140 0.000001641 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000016 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 Trust test= 0.00D+00 RLast= 7.97D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.74481388D-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= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 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0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.030141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633145 2.627134 2 9 0 -3.562612 -1.017872 1.751509 3 9 0 -6.953663 -0.906170 -1.480681 4 8 0 -0.769906 0.275536 -1.203643 5 7 0 -2.138728 1.986178 0.763977 6 7 0 1.556310 -1.068450 0.257636 7 7 0 -1.855242 2.696675 -0.349389 8 7 0 -3.726353 3.486144 0.631527 9 7 0 8.613556 0.928142 -1.745815 10 6 0 -1.497813 -0.216174 -0.101797 11 6 0 -0.873097 -1.582572 0.305070 12 6 0 -1.381763 0.793724 1.068028 13 6 0 -2.971745 -0.418646 -0.466323 14 6 0 -0.802284 -2.536262 -0.888866 15 6 0 0.489294 -1.406014 0.914281 16 6 0 -3.934333 -0.803299 0.467796 17 6 0 -3.417796 -0.208309 -1.772191 18 6 0 2.655886 -0.964246 1.077972 19 6 0 -5.274498 -0.973783 0.158929 20 6 0 -4.752366 -0.368216 -2.134172 21 6 0 -3.260847 2.458892 1.325292 22 6 0 2.411823 -1.233749 2.402340 23 6 0 -5.660379 -0.748560 -1.155933 24 6 0 3.943016 -0.572129 0.491627 25 6 0 -2.836124 3.584628 -0.383391 26 6 0 5.139551 -0.645150 1.221757 27 6 0 3.982836 -0.109118 -0.832825 28 6 0 6.342444 -0.258838 0.652499 29 6 0 5.180349 0.278354 -1.413924 30 6 0 6.367803 0.206457 -0.671241 31 6 0 7.605522 0.604036 -1.263500 32 1 0 -1.531109 -2.008906 1.069149 33 1 0 -0.331241 1.063722 1.198427 34 1 0 -1.765282 0.383516 2.000827 35 1 0 -0.133754 -2.135265 -1.652106 36 1 0 -1.794014 -2.674828 -1.327437 37 1 0 -0.424524 -3.511304 -0.570387 38 1 0 -0.985361 1.225203 -1.278116 39 1 0 -2.686372 0.082939 -2.517845 40 1 0 -5.988727 -1.269204 0.918764 41 1 0 -5.088832 -0.202983 -3.151944 42 1 0 -3.686921 2.036025 2.224016 43 1 0 3.095116 -1.209402 3.239903 44 1 0 -2.900633 4.328055 -1.165809 45 1 0 5.137213 -1.017716 2.241087 46 1 0 3.057360 -0.055738 -1.396079 47 1 0 7.264101 -0.319658 1.222211 48 1 0 5.203983 0.638300 -2.437565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545755 4.266736 6.301748 0.000000 5 N 4.998363 3.467994 6.048782 2.944741 0.000000 6 N 2.562173 5.332689 8.687216 3.058254 4.820834 7 N 5.869896 4.596383 6.344621 2.787403 1.350834 8 N 7.094550 4.644064 5.845457 4.734599 2.188148 9 N 9.345253 12.817071 15.677159 9.421741 11.091894 10 C 3.815822 2.888055 5.669544 1.409145 2.451671 11 C 2.840292 3.105570 6.373360 2.395711 3.814237 12 C 3.593765 2.916356 6.358587 2.409020 1.444781 13 C 4.998346 2.372124 4.137907 2.423556 2.826789 14 C 3.952730 4.110534 6.391159 2.829548 4.997043 15 C 1.749196 4.155664 7.834750 2.983086 4.293724 16 C 5.234937 1.353564 3.594927 3.737806 3.330631 17 C 6.233203 3.618401 3.615846 2.751122 3.589421 18 C 2.536747 6.255097 9.944522 4.298707 5.638433 19 C 6.554622 2.338548 2.347869 4.869163 4.354366 20 C 7.394291 4.115347 2.358422 4.140083 4.557800 21 C 5.883948 3.515766 5.730097 4.167414 1.340777 22 C 1.712541 6.013656 10.143841 5.040284 5.810309 23 C 7.505852 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623676 11.078773 5.079775 6.603539 25 C 7.016631 5.125289 6.190754 3.986497 2.087547 26 C 4.702805 8.726236 12.394238 6.453829 7.752858 27 C 4.966828 8.027353 10.984627 4.782679 6.664352 28 C 6.077176 9.994703 13.481691 7.369963 8.773985 29 C 6.285540 9.388266 12.191875 5.953970 7.824884 30 C 6.759531 10.294748 13.392334 7.157871 8.808424 31 C 8.184085 11.681099 14.638913 8.382082 10.048453 32 H 2.797448 2.361094 6.092762 3.311146 4.052534 33 H 3.241747 3.883386 7.410437 2.565854 2.075255 34 H 3.293185 2.292694 6.379929 3.357240 2.058588 35 H 4.400676 4.958853 6.931899 2.533332 5.181088 36 H 4.822412 3.918335 5.456521 3.125503 5.120334 37 H 3.893439 4.632062 7.088373 3.854927 5.911120 38 H 5.145244 4.566425 6.340695 0.976645 2.465661 39 H 6.426919 4.495215 4.501535 2.331750 3.833091 40 H 6.972797 2.577337 2.611558 5.841825 5.044201 41 H 8.347000 5.199734 2.600997 4.762140 5.369355 42 H 5.780655 3.092734 5.749165 4.832923 2.128638 43 H 2.449418 6.824759 11.106477 6.073594 6.613250 44 H 7.958352 6.126001 6.627466 4.578682 3.128731 45 H 4.435366 8.713589 12.651217 6.959362 8.009030 46 H 4.893290 7.393039 10.047436 3.846393 5.986200 47 H 6.780830 10.862107 14.484283 8.413341 9.692268 48 H 7.109436 9.856187 12.292655 6.110770 8.122934 6 7 8 9 10 6 N 0.000000 7 N 5.116965 0.000000 8 N 6.985030 2.255330 0.000000 9 N 7.602955 10.708569 12.824527 0.000000 10 C 3.191117 2.945122 4.383071 10.307862 0.000000 11 C 2.483664 4.439018 5.825765 10.025288 1.556553 12 C 3.571652 2.419602 3.596771 10.384709 1.549791 13 C 4.631376 3.311416 4.125784 11.733292 1.531780 14 C 3.005313 5.365014 6.865213 10.069484 2.546772 15 C 1.297557 4.891397 6.464120 8.861604 2.529176 16 C 5.501057 4.152135 4.297603 12.858751 2.570172 17 C 5.440751 3.592336 4.418377 12.084935 2.544919 18 C 1.375819 5.982472 7.793476 6.859209 4.382314 19 C 6.832176 5.042019 4.744581 14.146498 3.860738 20 C 6.783101 4.579556 4.853646 13.434256 3.840023 21 C 6.065231 2.199277 1.324105 12.360272 3.507256 22 C 2.314948 6.420911 7.942946 7.768041 4.753043 23 C 7.360781 5.196077 4.986801 14.384175 4.326846 24 C 2.448970 6.709112 8.678040 5.391744 5.484658 25 C 6.430826 1.323535 1.353611 11.832510 4.039364 26 C 3.734746 7.909705 9.798991 4.832229 6.781623 27 C 2.827976 6.495332 8.631444 4.832497 5.530223 28 C 4.870162 8.771596 10.742719 3.509812 7.876574 29 C 4.212085 7.515388 9.685202 3.509884 6.823788 30 C 5.063464 8.597863 10.693248 2.592093 7.897518 31 C 6.457866 9.732461 11.845213 1.163531 9.213740 32 H 3.327937 4.925424 5.933480 10.929982 2.141521 33 H 2.999015 2.717508 4.209073 9.417873 2.165549 34 H 4.022423 3.298834 3.917536 11.047815 2.202770 35 H 2.764331 5.292281 7.051382 9.268693 2.819047 36 H 4.039502 5.460162 6.747522 11.021522 2.763134 37 H 3.252209 6.374543 7.830132 10.137909 3.497058 38 H 3.752262 1.945368 4.033811 9.614895 1.929741 39 H 5.198974 3.496368 4.752042 11.357763 2.709138 40 H 7.576607 5.867035 5.273914 15.005165 4.724270 41 H 7.518788 5.168988 5.457166 13.820712 4.711580 42 H 6.402802 3.227060 2.154164 12.972613 3.908196 43 H 3.358825 7.255790 8.682409 7.738194 5.766147 44 H 7.142324 2.102566 2.149661 12.019665 4.873401 45 H 4.093839 8.330768 10.071656 5.636196 7.082029 46 H 2.452246 5.727564 7.916746 5.653464 4.738196 47 H 5.836950 9.732965 11.645734 3.491018 8.861989 48 H 4.845887 7.643955 9.863085 3.491091 7.148426 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060947 0.000000 15 C 1.502804 2.891944 3.854835 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827978 4.486769 17 C 3.560773 3.635430 1.395885 3.611167 4.890499 18 C 3.665163 4.403767 5.861122 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851794 5.829123 20 C 4.740600 4.792197 2.440261 4.674864 6.151836 21 C 4.803711 2.523871 3.402012 5.991542 5.400925 22 C 3.912917 4.503591 6.154383 4.781115 2.437235 23 C 5.074266 5.062726 2.795202 5.183462 6.522002 24 C 4.924504 5.527301 6.982488 5.318031 3.578016 25 C 5.570226 3.465678 4.006429 6.469722 6.135867 26 C 6.153942 6.679935 8.288187 6.583042 4.722112 27 C 5.200572 5.762576 6.971107 5.365775 4.115720 28 C 7.344182 7.806659 9.382506 7.655692 5.970252 29 C 6.562179 7.034700 8.236528 6.632470 5.501239 30 C 7.522263 7.964026 9.362687 7.679845 6.298477 31 C 8.895428 9.286727 10.656451 8.982930 7.708679 32 H 1.094787 2.806607 2.638566 2.154788 2.114117 33 H 2.845095 1.092474 3.455585 4.187906 2.617941 34 H 2.745376 1.088793 2.861092 4.219335 3.076705 35 H 2.163939 4.187557 3.522365 1.090994 2.739770 36 H 2.169375 4.235452 2.686806 1.093193 3.442191 37 H 2.165098 4.704676 4.007955 1.093088 2.733413 38 H 3.225319 2.418202 2.703141 3.785981 3.728876 39 H 3.745763 3.881456 2.131142 3.614356 4.907272 40 H 5.161830 5.049957 3.426965 5.636678 6.479467 41 H 5.623756 5.704731 3.426533 5.379610 7.006922 42 H 4.969327 2.862407 3.711443 6.238346 5.568107 43 H 4.949668 5.363954 7.153195 5.830696 3.498211 44 H 6.419494 4.448425 4.798490 7.183217 6.978390 45 H 6.339641 6.866908 8.569956 6.883329 4.849159 46 H 4.546825 5.147739 6.111158 4.615963 3.708904 47 H 8.285535 8.718621 10.374656 8.627662 6.868261 48 H 7.027461 7.462264 8.476170 6.967895 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620363 6.751628 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439589 4.090598 6.840085 4.147101 4.710101 22 C 6.648417 7.243114 1.373371 8.011243 8.523772 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880776 7.709656 1.467740 9.232257 9.085486 25 C 4.602661 4.080868 7.279424 5.197969 4.728868 26 C 9.106527 9.076494 2.508205 10.473300 10.449353 27 C 8.053264 7.460670 2.478545 9.350371 8.835405 28 C 10.292847 10.057036 3.777478 11.649382 11.439944 29 C 9.369540 8.619356 3.758526 10.646386 9.979761 30 C 10.413982 9.856068 4.267156 11.731382 11.230698 31 C 11.753563 11.064909 5.695691 13.054031 12.426614 32 H 2.755104 3.856806 4.315358 3.989102 4.830075 33 H 4.123331 4.468720 3.612491 5.446813 5.718654 34 H 2.909209 4.161337 4.713263 4.189206 5.156160 35 H 4.551101 3.809529 4.075132 5.572803 4.968543 36 H 3.362506 2.986334 5.339821 4.149290 3.837073 37 H 4.553008 4.616686 4.323600 5.522062 5.572670 38 H 3.982395 2.866323 4.858346 5.029645 4.178772 39 H 3.355127 1.084346 6.524279 3.870423 2.149204 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857334 3.404480 1.084606 42 H 3.347728 4.591202 7.109588 3.980443 5.090122 43 H 7.567209 8.278967 2.219677 8.921791 9.548363 44 H 5.483429 4.605839 7.994867 5.958158 5.140194 45 H 9.245728 9.484183 2.740927 10.617958 10.833675 46 H 7.274383 6.487864 2.665989 8.525298 7.850747 47 H 11.234233 11.094222 4.655314 12.600592 12.476504 48 H 9.696811 8.688759 4.628170 10.915088 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711897 8.834997 0.000000 24 C 7.859881 2.536360 9.745295 0.000000 25 C 2.089800 7.649706 5.229699 8.000064 0.000000 26 C 8.956142 3.029971 11.059050 1.403609 9.169456 27 C 7.982674 3.768179 9.669792 1.403615 7.768138 28 C 10.003095 4.411596 12.148169 2.425137 10.004570 29 C 9.138481 4.951269 10.892313 2.425992 8.732542 30 C 10.088137 5.212569 12.075767 2.799651 9.808525 31 C 11.323441 6.617428 13.335112 4.228213 10.894333 32 H 4.797793 4.233791 4.856988 5.688929 5.924572 33 H 3.247335 3.775206 6.101400 4.630858 3.889930 34 H 2.645798 4.497218 5.139894 5.981271 4.132591 35 H 6.304751 4.871471 5.719503 4.864056 6.452101 36 H 5.961849 5.803189 4.323043 6.375253 6.415450 37 H 6.876159 4.697789 5.948933 5.370478 7.496869 38 H 3.671179 5.579702 5.076067 5.536361 3.129336 39 H 4.554653 7.206489 3.375042 7.309912 4.103674 40 H 4.637380 8.530621 2.164082 9.965334 5.932469 41 H 5.520213 9.390015 2.146713 9.746084 5.204381 42 H 1.080769 6.922276 4.803385 8.247398 3.149698 43 H 7.584219 1.081200 9.807876 2.945857 8.443375 44 H 3.135141 8.478652 5.778262 8.578719 1.081214 45 H 9.135256 2.738690 11.322552 2.164547 9.573064 46 H 7.324544 4.028947 8.748522 2.148134 7.000782 47 H 10.886023 5.076699 13.148449 3.409854 10.946961 48 H 9.440709 5.892827 11.027253 3.411061 8.805896 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810347 6.134353 8.076459 7.512715 8.386275 33 H 5.731523 4.910478 6.825341 6.149700 7.007692 34 H 7.024373 6.427529 8.244139 7.740373 8.562614 35 H 6.187671 4.660773 7.125541 5.841402 6.979685 36 H 7.661090 6.340307 8.715452 7.574332 8.680302 37 H 6.510418 5.573918 7.606960 6.818186 7.743877 38 H 6.874747 5.163495 7.721813 6.239467 7.448165 39 H 8.704011 6.881461 9.575355 7.946202 9.241390 40 H 11.149880 10.190482 12.375359 11.514540 12.545498 41 H 11.133041 9.363882 12.047862 10.426336 11.729280 42 H 9.279000 8.530597 10.407893 9.744357 10.622020 43 H 2.927628 4.311123 4.259503 5.312224 5.292653 44 H 9.750784 8.196433 10.477610 9.042340 10.155593 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322536 3.301126 0.000000 34 H 9.925544 2.578089 1.778482 0.000000 35 H 8.218952 3.061666 4.289295 4.727585 0.000000 36 H 9.955215 2.501238 4.743042 4.520136 1.775669 37 H 9.049755 2.483910 4.905942 4.855759 1.774303 38 H 8.613323 4.033232 2.566557 3.473929 3.486810 39 H 10.381137 4.310101 4.507688 4.621379 3.490815 40 H 13.895139 4.521076 6.126002 4.662599 6.452917 41 H 12.859398 5.808302 6.570003 6.159628 5.525941 42 H 11.905151 4.726807 3.641126 2.544267 6.711853 43 H 6.626685 5.172363 4.590712 5.262714 5.934187 44 H 11.147069 6.857675 4.779880 5.184206 7.047453 45 H 4.583095 6.842691 5.943359 7.047383 6.647478 46 H 4.597680 5.562936 4.412172 5.915216 3.817485 47 H 2.673675 8.957272 7.720332 9.090129 8.141645 48 H 2.673386 8.041530 6.636273 8.266491 6.066386 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983289 4.821818 0.000000 39 H 3.133473 4.671952 2.394813 0.000000 40 H 4.961533 6.181015 6.006831 4.954202 0.000000 41 H 4.504961 6.274169 4.731746 2.501129 4.303173 42 H 6.195809 7.016038 4.496753 5.225025 4.233973 43 H 6.849208 5.674938 6.556683 8.261199 9.375898 44 H 7.091621 8.242645 3.648091 4.460371 6.723918 45 H 7.970087 6.712323 7.409547 9.223196 11.207066 46 H 5.513635 4.974557 4.242442 5.853891 9.416086 47 H 9.700360 8.515572 8.757389 10.637764 13.290266 48 H 7.821839 7.237794 6.324299 7.910283 11.839774 41 42 43 44 45 41 H 0.000000 42 H 5.989946 0.000000 43 H 10.432909 7.586887 0.000000 44 H 5.409552 4.166841 9.274844 0.000000 45 H 11.589675 9.337610 2.281345 10.236756 0.000000 46 H 8.334577 7.935104 4.777520 7.400563 4.298857 47 H 13.105030 11.246232 4.716266 11.429159 2.459481 48 H 10.351818 10.135686 6.332058 8.995357 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935484576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392888342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001349 -0.000001727 -0.000001237 2 9 0.000000948 -0.000001212 0.000001147 3 9 -0.000000590 0.000000904 0.000002687 4 8 -0.000000619 0.000000891 0.000000713 5 7 0.000000406 -0.000000179 0.000001835 6 7 0.000000148 -0.000000264 -0.000001390 7 7 -0.000000357 0.000000189 0.000002831 8 7 -0.000000158 -0.000000421 0.000004111 9 7 -0.000000727 0.000001207 -0.000003392 10 6 -0.000000059 0.000000204 0.000000464 11 6 0.000000215 -0.000000379 -0.000000616 12 6 0.000000366 -0.000000775 0.000001178 13 6 -0.000000082 0.000000259 0.000001255 14 6 -0.000000381 0.000000673 -0.000001207 15 6 0.000000386 -0.000000535 -0.000001347 16 6 0.000000338 -0.000000313 0.000001216 17 6 -0.000000879 0.000001132 0.000001402 18 6 0.000000816 -0.000000559 -0.000001751 19 6 -0.000000153 -0.000000184 0.000001684 20 6 -0.000000908 0.000001336 0.000002041 21 6 0.000000604 -0.000001022 0.000003433 22 6 0.000001081 -0.000001542 -0.000002069 23 6 -0.000000577 0.000000634 0.000002211 24 6 0.000000151 -0.000000329 -0.000002215 25 6 0.000000520 -0.000000121 0.000003526 26 6 0.000000282 -0.000000762 -0.000002863 27 6 -0.000000394 0.000000421 -0.000001526 28 6 0.000000377 -0.000000337 -0.000003137 29 6 -0.000000719 0.000000987 -0.000002328 30 6 -0.000000239 0.000000439 -0.000002712 31 6 -0.000000572 0.000000945 -0.000003167 32 1 0.000000465 -0.000000751 -0.000000547 33 1 0.000000556 -0.000000845 0.000000842 34 1 0.000000966 -0.000001332 0.000001180 35 1 -0.000000756 0.000001047 -0.000001301 36 1 -0.000000608 0.000000829 -0.000000912 37 1 -0.000000207 0.000000324 -0.000002083 38 1 -0.000000572 0.000000750 0.000001269 39 1 -0.000001209 0.000001615 0.000001331 40 1 0.000000474 -0.000000678 0.000001991 41 1 -0.000001425 0.000001997 0.000002321 42 1 0.000000978 -0.000001593 0.000003168 43 1 0.000001469 -0.000002126 -0.000002209 44 1 -0.000000647 0.000000782 0.000004213 45 1 0.000001094 -0.000001390 -0.000003047 46 1 -0.000000648 0.000000922 -0.000001458 47 1 0.000000590 -0.000000718 -0.000003575 48 1 -0.000001093 0.000001607 -0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000078 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.82D-11 DEPred=-4.03D-12 R=-4.51D+00 Trust test=-4.51D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.62770428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18387 0.81613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 -0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 0.00000 -0.00000 1.91539 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 -0.00000 0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 -0.00000 0.00000 1.88358 A21 1.91744 -0.00000 -0.00000 0.00000 -0.00000 1.91744 A22 1.90176 0.00000 -0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 -0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 -0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 -0.00000 0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 -0.00000 -0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 -0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12106 0.00000 -0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 -0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 -0.00000 0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 -0.00000 0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12226 -0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 -0.00000 0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 0.00000 0.00000 -0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 -0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 -0.00000 -0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 0.00000 2.08284 A65 2.07581 -0.00000 -0.00000 0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 -0.00000 0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 -0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 0.00000 2.09970 A71 2.07534 -0.00000 -0.00000 0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 -0.00000 0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 0.00000 -0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 -0.00000 -0.00000 0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 -0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 -0.00000 0.00000 2.10232 A80 2.09212 -0.00000 -0.00000 0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 -0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 -0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 0.00000 0.00000 -0.00000 0.00000 3.12621 D5 -2.85307 -0.00000 -0.00000 0.00000 -0.00000 -2.85307 D6 -0.76850 0.00000 -0.00000 0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 -0.00000 0.00000 -0.00000 1.34133 D8 3.00614 -0.00000 -0.00000 -0.00000 -0.00000 3.00613 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 -0.00000 -0.00000 -0.00000 -1.01167 D11 1.06826 -0.00000 -0.00000 -0.00000 -0.00000 1.06825 D12 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D13 1.94711 -0.00000 -0.00001 -0.00000 -0.00001 1.94710 D14 -2.25615 -0.00000 -0.00001 -0.00000 -0.00001 -2.25616 D15 -0.18829 -0.00000 -0.00001 -0.00000 -0.00001 -0.18830 D16 -0.02039 0.00000 0.00000 -0.00000 0.00000 -0.02039 D17 3.12985 -0.00000 -0.00000 -0.00000 -0.00000 3.12985 D18 -2.99382 0.00000 0.00001 0.00000 0.00001 -2.99381 D19 0.15643 -0.00000 0.00000 0.00000 0.00000 0.15643 D20 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D21 3.12686 -0.00000 -0.00000 0.00000 -0.00000 3.12686 D22 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D23 -3.12777 -0.00000 -0.00000 -0.00000 -0.00000 -3.12777 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-0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.642190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633120 2.627137 2 9 0 -3.562616 -1.017885 1.751501 3 9 0 -6.953655 -0.906179 -1.480702 4 8 0 -0.769904 0.275558 -1.203629 5 7 0 -2.138746 1.986178 0.763996 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855257 2.696685 -0.349362 8 7 0 -3.726385 3.486128 0.631542 9 7 0 8.613571 0.928095 -1.745833 10 6 0 -1.497814 -0.216164 -0.101790 11 6 0 -0.873093 -1.582563 0.305069 12 6 0 -1.381774 0.793727 1.068042 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802278 -2.536245 -0.888871 15 6 0 0.489298 -1.406003 0.914281 16 6 0 -3.934333 -0.803306 0.467789 17 6 0 -3.417790 -0.208296 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274496 -0.973795 0.158915 20 6 0 -4.752357 -0.368208 -2.134179 21 6 0 -3.260874 2.458876 1.325304 22 6 0 2.411825 -1.233728 2.402342 23 6 0 -5.660372 -0.748564 -1.155947 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836147 3.584628 -0.383366 26 6 0 5.139553 -0.645122 1.221764 27 6 0 3.982848 -0.109157 -0.832841 28 6 0 6.342448 -0.258822 0.652502 29 6 0 5.180363 0.278304 -1.413944 30 6 0 6.367813 0.206434 -0.671252 31 6 0 7.605534 0.604000 -1.263515 32 1 0 -1.531104 -2.008903 1.069147 33 1 0 -0.331254 1.063730 1.198446 34 1 0 -1.765293 0.383511 2.000838 35 1 0 -0.133751 -2.135240 -1.652111 36 1 0 -1.794007 -2.674814 -1.327441 37 1 0 -0.424511 -3.511288 -0.570399 38 1 0 -0.985364 1.225224 -1.278097 39 1 0 -2.686365 0.082962 -2.517841 40 1 0 -5.988726 -1.269225 0.918745 41 1 0 -5.088820 -0.202969 -3.151951 42 1 0 -3.686952 2.035997 2.224021 43 1 0 3.095116 -1.209377 3.239905 44 1 0 -2.900657 4.328060 -1.165780 45 1 0 5.137210 -1.017656 2.241105 46 1 0 3.057375 -0.055797 -1.396102 47 1 0 7.264101 -0.319620 1.222221 48 1 0 5.204002 0.638219 -2.437595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545743 4.266735 6.301749 0.000000 5 N 4.998349 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820850 7 N 5.869879 4.596383 6.344621 2.787404 1.350834 8 N 7.094537 4.644057 5.845443 4.734595 2.188148 9 N 9.345255 12.817086 15.677161 9.421751 11.091938 10 C 3.815814 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593752 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952737 4.110529 6.391152 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983082 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255104 9.944523 4.298704 5.638445 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883936 3.515759 5.730086 4.167411 1.340777 22 C 1.712540 6.013661 10.143842 5.040275 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854570 24 C 3.975753 7.623686 11.078774 5.079776 6.603561 25 C 7.016615 5.125285 6.190748 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453826 7.752865 27 C 4.966829 8.027368 10.984629 4.782692 6.664400 28 C 6.077177 9.994712 13.481691 7.369962 8.774002 29 C 6.285541 9.388282 12.191877 5.953984 7.824936 30 C 6.759532 10.294761 13.392335 7.157878 8.808460 31 C 8.184086 11.681113 14.638914 8.382090 10.048493 32 H 2.797449 2.361093 6.092765 3.311147 4.052532 33 H 3.241730 3.883386 7.410436 2.565851 2.075255 34 H 3.293174 2.292695 6.379931 3.357240 2.058589 35 H 4.400683 4.958848 6.931888 2.533333 5.181088 36 H 4.822417 3.918326 5.456512 3.125509 5.120332 37 H 3.893451 4.632059 7.088368 3.854929 5.911120 38 H 5.145230 4.566424 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780646 3.092722 5.749149 4.832918 2.128638 43 H 2.449417 6.824764 11.106478 6.073583 6.613245 44 H 7.958336 6.125998 6.627460 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959354 8.009021 46 H 4.893291 7.393057 10.047439 3.846415 5.986264 47 H 6.780830 10.862114 14.484283 8.413337 9.692276 48 H 7.109438 9.856206 12.292657 6.110790 8.123000 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985045 2.255330 0.000000 9 N 7.602955 10.708613 12.824584 0.000000 10 C 3.191124 2.945122 4.383066 10.307876 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571667 2.419601 3.596771 10.384742 1.549791 13 C 4.631379 3.311416 4.125774 11.733301 1.531780 14 C 3.005307 5.365016 6.865205 10.069471 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152136 4.297592 12.858762 2.570172 17 C 5.440751 3.592336 4.418364 12.084938 2.544919 18 C 1.375819 5.982480 7.793489 6.859209 4.382317 19 C 6.832179 5.042020 4.744569 14.146506 3.860738 20 C 6.783100 4.579556 4.853631 13.434256 3.840023 21 C 6.065247 2.199277 1.324105 12.360324 3.507252 22 C 2.314948 6.420904 7.942946 7.768043 4.753040 23 C 7.360782 5.196078 4.986787 14.384179 4.326846 24 C 2.448970 6.709131 8.678066 5.391744 5.484664 25 C 6.430839 1.323535 1.353612 11.832562 4.039361 26 C 3.734748 7.909707 9.799002 4.832230 6.781625 27 C 2.827974 6.495380 8.631499 4.832498 5.530239 28 C 4.870163 8.771608 10.742741 3.509812 7.876578 29 C 4.212083 7.515441 9.685263 3.509885 6.823804 30 C 5.063464 8.597897 10.693293 2.592093 7.897529 31 C 6.457866 9.732501 11.845265 1.163531 9.213752 32 H 3.327937 4.925423 5.933474 10.929981 2.141521 33 H 2.999035 2.717505 4.209074 9.417912 2.165549 34 H 4.022438 3.298834 3.917536 11.047847 2.202771 35 H 2.764327 5.292281 7.051374 9.268681 2.819046 36 H 4.039498 5.460164 6.747511 11.021510 2.763135 37 H 3.252198 6.374544 7.830125 10.137884 3.497058 38 H 3.752269 1.945369 4.033808 9.614916 1.929741 39 H 5.198974 3.496368 4.752030 11.357763 2.709138 40 H 7.576610 5.867036 5.273903 15.005174 4.724270 41 H 7.518786 5.168988 5.457150 13.820709 4.711580 42 H 6.402818 3.227060 2.154165 12.972665 3.908190 43 H 3.358825 7.255780 8.682408 7.738198 5.766143 44 H 7.142337 2.102566 2.149661 12.019719 4.873399 45 H 4.093843 8.330753 10.071648 5.636196 7.082026 46 H 2.452241 5.727632 7.916816 5.653465 4.738218 47 H 5.836951 9.732968 11.645747 3.491018 8.861990 48 H 4.845884 7.644026 9.863164 3.491092 7.148447 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740600 4.792197 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402003 5.991536 5.400927 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527320 6.982492 5.318025 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679941 8.288188 6.583045 4.722114 27 C 5.200570 5.762614 6.971116 5.365755 4.115718 28 C 7.344183 7.806672 9.382509 7.655690 5.970253 29 C 6.562177 7.034740 8.236538 6.632449 5.501238 30 C 7.522262 7.964054 9.362694 7.679834 6.298477 31 C 8.895428 9.286758 10.656459 8.982917 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076710 35 H 2.163939 4.187558 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711432 6.238336 5.568110 43 H 4.949668 5.363950 7.153193 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339645 6.866902 8.569955 6.883341 4.849162 46 H 4.546821 5.147790 6.111171 4.615932 3.708901 47 H 8.285537 8.718628 10.374657 8.627666 6.868262 48 H 7.027458 7.462313 8.476183 6.967867 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090588 6.840100 4.147091 4.710090 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709656 1.467740 9.232262 9.085485 25 C 4.602656 4.080860 7.279433 5.197964 4.728860 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053275 7.460674 2.478545 9.350379 8.835406 28 C 10.292852 10.057034 3.777479 11.649386 11.439942 29 C 9.369551 8.619360 3.758526 10.646394 9.979762 30 C 10.413991 9.856069 4.267157 11.731388 11.230697 31 C 11.753572 11.064911 5.695692 13.054038 12.426614 32 H 2.755105 3.856809 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612505 5.446813 5.718653 34 H 2.909211 4.161339 4.713275 4.189208 5.156162 35 H 4.551093 3.809521 4.075132 5.572794 4.968533 36 H 3.362497 2.986333 5.339819 4.149280 3.837068 37 H 4.553004 4.616685 4.323594 5.522057 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347714 4.591190 7.109604 3.980428 5.090108 43 H 7.567211 8.278963 2.219678 8.921794 9.548360 44 H 5.483425 4.605833 7.994875 5.958154 5.140187 45 H 9.245729 9.484179 2.740928 10.617960 10.833672 46 H 7.274396 6.487871 2.665989 8.525308 7.850750 47 H 11.234236 11.094220 4.655314 12.600595 12.476501 48 H 9.696825 8.688765 4.628169 10.915098 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859906 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229693 8.000085 0.000000 26 C 8.956154 3.029971 11.059050 1.403609 9.169461 27 C 7.982725 3.768180 9.669795 1.403615 7.768190 28 C 10.003117 4.411596 12.148170 2.425137 10.004586 29 C 9.138538 4.951271 10.892317 2.425992 8.732601 30 C 10.088179 5.212570 12.075769 2.799652 9.808566 31 C 11.323488 6.617429 13.335115 4.228213 10.894380 32 H 4.797788 4.233791 4.856990 5.688928 5.924569 33 H 3.247337 3.775203 6.101400 4.630882 3.889929 34 H 2.645798 4.497219 5.139896 5.981290 4.132591 35 H 6.304745 4.871475 5.719493 4.864051 6.452097 36 H 5.961839 5.803191 4.323035 6.375248 6.415446 37 H 6.876154 4.697794 5.948928 5.370465 7.496865 38 H 3.671177 5.579692 5.076068 5.536368 3.129334 39 H 4.554645 7.206483 3.375042 7.309910 4.103667 40 H 4.637370 8.530625 2.164082 9.965340 5.932464 41 H 5.520201 9.390011 2.146713 9.746081 5.204373 42 H 1.080769 6.922281 4.803369 8.247425 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443368 44 H 3.135141 8.478646 5.778256 8.578739 1.081214 45 H 9.135250 2.738688 11.322552 2.164548 9.573051 46 H 7.324610 4.028949 8.748527 2.148134 7.000852 47 H 10.886036 5.076699 13.148449 3.409854 10.946967 48 H 9.440780 5.892829 11.027258 3.411061 8.805974 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134351 8.076459 7.512712 8.386274 33 H 5.731531 4.910526 6.825357 6.149748 7.007726 34 H 7.024381 6.427564 8.244153 7.740410 8.562642 35 H 6.187676 4.660752 7.125541 5.841381 6.979675 36 H 7.661093 6.340291 8.715452 7.574314 8.680293 37 H 6.510419 5.573885 7.606955 6.818152 7.743855 38 H 6.874744 5.163522 7.721815 6.239496 7.448181 39 H 8.704007 6.881463 9.575351 7.946204 9.241389 40 H 11.149884 10.190491 12.375365 11.514549 12.545506 41 H 11.133036 9.363880 12.047858 10.426333 11.729277 42 H 9.279015 8.530646 10.407917 9.744412 10.622063 43 H 2.927627 4.311127 4.259504 5.312228 5.292657 44 H 9.750789 8.196486 10.477625 9.042400 10.155634 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322573 3.301125 0.000000 34 H 9.925574 2.578087 1.778482 0.000000 35 H 8.218940 3.061666 4.289300 4.727586 0.000000 36 H 9.955204 2.501238 4.743044 4.520135 1.775669 37 H 9.049731 2.483912 4.905945 4.855760 1.774302 38 H 8.613342 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310105 4.507687 4.621381 3.490809 40 H 13.895148 4.521077 6.126002 4.662601 6.452908 41 H 12.859395 5.808305 6.570002 6.159629 5.525930 42 H 11.905200 4.726799 3.641129 2.544267 6.711845 43 H 6.626689 5.172364 4.590706 5.262713 5.934191 44 H 11.147117 6.857672 4.779879 5.184206 7.047449 45 H 4.583095 6.842695 5.943350 7.047379 6.647493 46 H 4.597680 5.562932 4.412236 5.915261 3.817448 47 H 2.673675 8.957273 7.720340 9.090137 8.141651 48 H 2.673386 8.041526 6.636333 8.266537 6.066355 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671953 2.394814 0.000000 40 H 4.961522 6.181009 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195794 7.016029 4.496750 5.225014 4.233958 43 H 6.849211 5.674944 6.556671 8.261192 9.375903 44 H 7.091619 8.242642 3.648089 4.460364 6.723914 45 H 7.970099 6.712340 7.409535 9.223191 11.207069 46 H 5.513608 4.974509 4.242485 5.853896 9.416096 47 H 9.700363 8.515574 8.757386 10.637759 13.290270 48 H 7.821813 7.237748 6.324339 7.910287 11.839785 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432905 7.586891 0.000000 44 H 5.409544 4.166842 9.274835 0.000000 45 H 11.589671 9.337609 2.281339 10.236741 0.000000 46 H 8.334577 7.935165 4.777524 7.400635 4.298856 47 H 13.105025 11.246249 4.716265 11.429164 2.459480 48 H 10.351816 10.135754 6.332063 8.995439 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933809849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391213245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3371 3158. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001241 -0.000001733 -0.000001399 2 9 0.000000831 -0.000001190 0.000000978 3 9 -0.000000693 0.000000883 0.000002668 4 8 -0.000000558 0.000000789 0.000000573 5 7 0.000000388 -0.000000547 0.000002276 6 7 0.000000142 -0.000000164 -0.000001371 7 7 -0.000000226 0.000000151 0.000002725 8 7 0.000000251 -0.000000396 0.000003995 9 7 -0.000000801 0.000001227 -0.000003379 10 6 -0.000000042 0.000000044 0.000000584 11 6 0.000000170 -0.000000213 -0.000000576 12 6 0.000000472 -0.000000691 0.000001183 13 6 -0.000000220 0.000000253 0.000001146 14 6 -0.000000379 0.000000553 -0.000001260 15 6 0.000000460 -0.000000610 -0.000001142 16 6 0.000000266 -0.000000366 0.000001373 17 6 -0.000000805 0.000001111 0.000001494 18 6 0.000000495 -0.000000700 -0.000001841 19 6 0.000000106 -0.000000172 0.000001864 20 6 -0.000000981 0.000001337 0.000001985 21 6 0.000000669 -0.000000960 0.000003158 22 6 0.000001161 -0.000001559 -0.000001924 23 6 -0.000000511 0.000000689 0.000002161 24 6 0.000000215 -0.000000303 -0.000002187 25 6 -0.000000208 0.000000214 0.000003702 26 6 0.000000626 -0.000000764 -0.000002784 27 6 -0.000000366 0.000000586 -0.000001920 28 6 0.000000330 -0.000000365 -0.000003141 29 6 -0.000000626 0.000000968 -0.000002182 30 6 -0.000000291 0.000000489 -0.000002797 31 6 -0.000000643 0.000000868 -0.000003094 32 1 0.000000527 -0.000000731 -0.000000580 33 1 0.000000553 -0.000000810 0.000000878 34 1 0.000000941 -0.000001347 0.000001105 35 1 -0.000000735 0.000001067 -0.000001313 36 1 -0.000000584 0.000000836 -0.000000892 37 1 -0.000000219 0.000000352 -0.000002075 38 1 -0.000000592 0.000000797 0.000001287 39 1 -0.000001166 0.000001607 0.000001331 40 1 0.000000445 -0.000000676 0.000001986 41 1 -0.000001456 0.000001997 0.000002269 42 1 0.000001010 -0.000001516 0.000003103 43 1 0.000001533 -0.000002106 -0.000002200 44 1 -0.000000579 0.000000716 0.000004222 45 1 0.000001060 -0.000001439 -0.000003026 46 1 -0.000000642 0.000000933 -0.000001426 47 1 0.000000568 -0.000000746 -0.000003570 48 1 -0.000001136 0.000001637 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000014 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= -3.41D-11 DEPred=-2.64D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.88312113D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83177 0.16823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.959820D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633124 2.627137 2 9 0 -3.562615 -1.017884 1.751502 3 9 0 -6.953656 -0.906178 -1.480700 4 8 0 -0.769905 0.275554 -1.203630 5 7 0 -2.138743 1.986178 0.763993 6 7 0 1.556314 -1.068446 0.257635 7 7 0 -1.855254 2.696683 -0.349366 8 7 0 -3.726380 3.486131 0.631539 9 7 0 8.613568 0.928103 -1.745830 10 6 0 -1.497814 -0.216165 -0.101791 11 6 0 -0.873093 -1.582564 0.305070 12 6 0 -1.381773 0.793726 1.068041 13 6 0 -2.971744 -0.418642 -0.466323 14 6 0 -0.802279 -2.536248 -0.888870 15 6 0 0.489297 -1.406004 0.914281 16 6 0 -3.934333 -0.803305 0.467790 17 6 0 -3.417791 -0.208298 -1.772192 18 6 0 2.655889 -0.964238 1.077972 19 6 0 -5.274496 -0.973793 0.158916 20 6 0 -4.752358 -0.368209 -2.134178 21 6 0 -3.260870 2.458879 1.325302 22 6 0 2.411824 -1.233731 2.402342 23 6 0 -5.660373 -0.748564 -1.155946 24 6 0 3.943021 -0.572129 0.491624 25 6 0 -2.836143 3.584628 -0.383370 26 6 0 5.139553 -0.645128 1.221762 27 6 0 3.982846 -0.109150 -0.832838 28 6 0 6.342447 -0.258825 0.652501 29 6 0 5.180361 0.278312 -1.413941 30 6 0 6.367811 0.206438 -0.671250 31 6 0 7.605532 0.604006 -1.263513 32 1 0 -1.531105 -2.008903 1.069148 33 1 0 -0.331253 1.063728 1.198444 34 1 0 -1.765292 0.383512 2.000837 35 1 0 -0.133752 -2.135244 -1.652110 36 1 0 -1.794008 -2.674816 -1.327440 37 1 0 -0.424513 -3.511290 -0.570396 38 1 0 -0.985363 1.225221 -1.278099 39 1 0 -2.686366 0.082959 -2.517841 40 1 0 -5.988726 -1.269223 0.918747 41 1 0 -5.088822 -0.202971 -3.151950 42 1 0 -3.686948 2.036002 2.224020 43 1 0 3.095116 -1.209380 3.239905 44 1 0 -2.900651 4.328060 -1.165785 45 1 0 5.137211 -1.017667 2.241102 46 1 0 3.057372 -0.055786 -1.396098 47 1 0 7.264102 -0.319627 1.222219 48 1 0 5.203998 0.638233 -2.437590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545745 4.266735 6.301749 0.000000 5 N 4.998351 3.467993 6.048781 2.944740 0.000000 6 N 2.562173 5.332694 8.687216 3.058255 4.820848 7 N 5.869881 4.596383 6.344622 2.787403 1.350834 8 N 7.094539 4.644060 5.845446 4.734596 2.188148 9 N 9.345254 12.817084 15.677160 9.421749 11.091931 10 C 3.815815 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593754 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826788 14 C 3.952736 4.110529 6.391152 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255103 9.944523 4.298704 5.638443 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883938 3.515761 5.730089 4.167411 1.340777 22 C 1.712540 6.013660 10.143842 5.040275 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623684 11.078773 5.079776 6.603558 25 C 7.016617 5.125287 6.190750 3.986494 2.087547 26 C 4.702805 8.726242 12.394238 6.453826 7.752865 27 C 4.966828 8.027365 10.984628 4.782690 6.664392 28 C 6.077176 9.994711 13.481690 7.369962 8.773999 29 C 6.285541 9.388279 12.191876 5.953981 7.824927 30 C 6.759532 10.294759 13.392334 7.157876 8.808454 31 C 8.184086 11.681111 14.638913 8.382088 10.048487 32 H 2.797449 2.361093 6.092765 3.311147 4.052532 33 H 3.241732 3.883386 7.410436 2.565852 2.075255 34 H 3.293176 2.292695 6.379931 3.357240 2.058589 35 H 4.400682 4.958848 6.931889 2.533333 5.181088 36 H 4.822416 3.918326 5.456513 3.125509 5.120333 37 H 3.893449 4.632059 7.088368 3.854928 5.911120 38 H 5.145231 4.566424 6.340696 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762141 5.369353 42 H 5.780649 3.092726 5.749152 4.832919 2.128638 43 H 2.449417 6.824764 11.106478 6.073584 6.613245 44 H 7.958338 6.126000 6.627462 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959355 8.009023 46 H 4.893291 7.393054 10.047438 3.846411 5.986253 47 H 6.780830 10.862113 14.484282 8.413337 9.692275 48 H 7.109437 9.856203 12.292656 6.110786 8.122989 6 7 8 9 10 6 N 0.000000 7 N 5.116976 0.000000 8 N 6.985043 2.255330 0.000000 9 N 7.602955 10.708605 12.824574 0.000000 10 C 3.191123 2.945122 4.383067 10.307873 0.000000 11 C 2.483664 4.439019 5.825762 10.025287 1.556553 12 C 3.571665 2.419601 3.596771 10.384737 1.549791 13 C 4.631378 3.311417 4.125776 11.733299 1.531780 14 C 3.005308 5.365015 6.865206 10.069473 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501061 4.152136 4.297595 12.858760 2.570172 17 C 5.440751 3.592335 4.418366 12.084937 2.544919 18 C 1.375819 5.982478 7.793487 6.859209 4.382317 19 C 6.832179 5.042020 4.744572 14.146504 3.860738 20 C 6.783100 4.579556 4.853634 13.434256 3.840023 21 C 6.065245 2.199277 1.324105 12.360316 3.507253 22 C 2.314948 6.420904 7.942946 7.768042 4.753040 23 C 7.360782 5.196079 4.986790 14.384178 4.326846 24 C 2.448970 6.709127 8.678062 5.391744 5.484663 25 C 6.430837 1.323535 1.353612 11.832553 4.039362 26 C 3.734748 7.909707 9.799001 4.832229 6.781625 27 C 2.827974 6.495372 8.631489 4.832498 5.530236 28 C 4.870162 8.771606 10.742738 3.509812 7.876577 29 C 4.212083 7.515432 9.685253 3.509885 6.823801 30 C 5.063464 8.597891 10.693285 2.592093 7.897527 31 C 6.457866 9.732494 11.845256 1.163531 9.213750 32 H 3.327937 4.925423 5.933476 10.929981 2.141521 33 H 2.999032 2.717506 4.209074 9.417906 2.165549 34 H 4.022437 3.298834 3.917536 11.047843 2.202771 35 H 2.764327 5.292281 7.051375 9.268683 2.819046 36 H 4.039498 5.460164 6.747513 11.021512 2.763135 37 H 3.252199 6.374544 7.830126 10.137888 3.497058 38 H 3.752267 1.945368 4.033808 9.614912 1.929741 39 H 5.198974 3.496368 4.752031 11.357763 2.709138 40 H 7.576609 5.867036 5.273906 15.005173 4.724270 41 H 7.518786 5.168988 5.457153 13.820708 4.711580 42 H 6.402817 3.227060 2.154165 12.972658 3.908191 43 H 3.358825 7.255781 8.682408 7.738198 5.766143 44 H 7.142334 2.102566 2.149661 12.019709 4.873399 45 H 4.093842 8.330755 10.071650 5.636196 7.082027 46 H 2.452242 5.727620 7.916804 5.653465 4.738214 47 H 5.836951 9.732967 11.645745 3.491018 8.861990 48 H 4.845885 7.644013 9.863150 3.491092 7.148443 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403777 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829124 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400927 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527318 6.982492 5.318026 3.578016 25 C 5.570224 3.465677 4.006425 6.469718 6.135867 26 C 6.153944 6.679941 8.288188 6.583044 4.722113 27 C 5.200570 5.762609 6.971114 5.365758 4.115719 28 C 7.344183 7.806671 9.382508 7.655690 5.970253 29 C 6.562177 7.034734 8.236536 6.632452 5.501238 30 C 7.522262 7.964050 9.362692 7.679836 6.298477 31 C 8.895428 9.286753 10.656457 8.982919 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187908 2.617944 34 H 2.745378 1.088793 2.861093 4.219335 3.076710 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614357 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969323 2.862406 3.711433 6.238338 5.568110 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419492 4.448425 4.798487 7.183214 6.978389 45 H 6.339644 6.866904 8.569955 6.883339 4.849161 46 H 4.546821 5.147782 6.111169 4.615937 3.708901 47 H 8.285537 8.718628 10.374657 8.627665 6.868262 48 H 7.027458 7.462306 8.476180 6.967871 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439582 4.090590 6.840098 4.147093 4.710092 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602658 4.080861 7.279431 5.197966 4.728862 26 C 9.106530 9.076492 2.508205 10.473303 10.449350 27 C 8.053273 7.460673 2.478545 9.350378 8.835406 28 C 10.292852 10.057034 3.777479 11.649385 11.439941 29 C 9.369549 8.619359 3.758526 10.646393 9.979761 30 C 10.413989 9.856069 4.267157 11.731387 11.230697 31 C 11.753571 11.064910 5.695692 13.054037 12.426613 32 H 2.755105 3.856808 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612503 5.446813 5.718653 34 H 2.909211 4.161338 4.713274 4.189208 5.156161 35 H 4.551094 3.809521 4.075132 5.572794 4.968534 36 H 3.362498 2.986333 5.339820 4.149280 3.837069 37 H 4.553004 4.616685 4.323595 5.522057 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347717 4.591191 7.109602 3.980431 5.090110 43 H 7.567211 8.278963 2.219678 8.921793 9.548361 44 H 5.483427 4.605834 7.994873 5.958156 5.140189 45 H 9.245729 9.484180 2.740928 10.617960 10.833672 46 H 7.274394 6.487869 2.665989 8.525306 7.850749 47 H 11.234235 11.094220 4.655314 12.600594 12.476501 48 H 9.696822 8.688764 4.628169 10.915096 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711888 8.834997 0.000000 24 C 7.859903 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229694 8.000081 0.000000 26 C 8.956153 3.029971 11.059050 1.403609 9.169460 27 C 7.982716 3.768180 9.669794 1.403615 7.768180 28 C 10.003114 4.411596 12.148170 2.425137 10.004583 29 C 9.138529 4.951271 10.892316 2.425992 8.732590 30 C 10.088172 5.212570 12.075768 2.799652 9.808558 31 C 11.323481 6.617429 13.335114 4.228213 10.894372 32 H 4.797789 4.233791 4.856990 5.688928 5.924569 33 H 3.247337 3.775203 6.101400 4.630878 3.889929 34 H 2.645798 4.497219 5.139896 5.981288 4.132591 35 H 6.304746 4.871474 5.719494 4.864052 6.452097 36 H 5.961841 5.803191 4.323035 6.375249 6.415447 37 H 6.876155 4.697793 5.948929 5.370467 7.496866 38 H 3.671177 5.579693 5.076068 5.536367 3.129334 39 H 4.554645 7.206484 3.375042 7.309910 4.103667 40 H 4.637373 8.530625 2.164082 9.965339 5.932467 41 H 5.520203 9.390012 2.146713 9.746081 5.204374 42 H 1.080769 6.922281 4.803372 8.247422 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478646 5.778258 8.578735 1.081214 45 H 9.135252 2.738689 11.322552 2.164548 9.573053 46 H 7.324599 4.028949 8.748525 2.148134 7.000840 47 H 10.886035 5.076699 13.148449 3.409854 10.946966 48 H 9.440768 5.892828 11.027256 3.411061 8.805960 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731530 4.910519 6.825355 6.149741 7.007722 34 H 7.024381 6.427559 8.244152 7.740405 8.562638 35 H 6.187675 4.660755 7.125541 5.841384 6.979676 36 H 7.661092 6.340293 8.715451 7.574317 8.680294 37 H 6.510419 5.573890 7.606955 6.818157 7.743859 38 H 6.874744 5.163517 7.721814 6.239490 7.448178 39 H 8.704007 6.881462 9.575351 7.946203 9.241389 40 H 11.149884 10.190489 12.375364 11.514547 12.545505 41 H 11.133037 9.363879 12.047858 10.426333 11.729277 42 H 9.279013 8.530639 10.407914 9.744404 10.622056 43 H 2.927627 4.311126 4.259504 5.312227 5.292656 44 H 9.750787 8.196476 10.477621 9.042389 10.155626 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322567 3.301125 0.000000 34 H 9.925570 2.578088 1.778482 0.000000 35 H 8.218942 3.061666 4.289299 4.727586 0.000000 36 H 9.955206 2.501238 4.743043 4.520135 1.775669 37 H 9.049735 2.483912 4.905944 4.855760 1.774303 38 H 8.613339 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310104 4.507687 4.621380 3.490810 40 H 13.895147 4.521077 6.126002 4.662601 6.452908 41 H 12.859394 5.808305 6.570002 6.159629 5.525932 42 H 11.905192 4.726801 3.641128 2.544267 6.711846 43 H 6.626688 5.172364 4.590707 5.262714 5.934191 44 H 11.147108 6.857673 4.779879 5.184206 7.047449 45 H 4.583095 6.842694 5.943352 7.047381 6.647490 46 H 4.597680 5.562933 4.412226 5.915255 3.817454 47 H 2.673675 8.957273 7.720339 9.090137 8.141650 48 H 2.673386 8.041527 6.636324 8.266530 6.066360 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671953 2.394814 0.000000 40 H 4.961523 6.181010 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731746 2.501129 4.303173 42 H 6.195797 7.016031 4.496751 5.225015 4.233961 43 H 6.849210 5.674943 6.556673 8.261193 9.375902 44 H 7.091619 8.242642 3.648089 4.460365 6.723916 45 H 7.970097 6.712336 7.409537 9.223192 11.207069 46 H 5.513613 4.974517 4.242477 5.853895 9.416094 47 H 9.700363 8.515573 8.757386 10.637759 13.290270 48 H 7.821817 7.237755 6.324331 7.910285 11.839783 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432905 7.586891 0.000000 44 H 5.409546 4.166842 9.274835 0.000000 45 H 11.589672 9.337610 2.281340 10.236743 0.000000 46 H 8.334576 7.935155 4.777523 7.400621 4.298856 47 H 13.105025 11.246247 4.716265 11.429162 2.459481 48 H 10.351815 10.135743 6.332062 8.995424 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934160024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391563483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2030 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001239 -0.000001731 -0.000001363 2 9 0.000000806 -0.000001180 0.000000911 3 9 -0.000000761 0.000000873 0.000002643 4 8 -0.000000566 0.000000797 0.000000588 5 7 0.000000304 -0.000000474 0.000002277 6 7 0.000000103 -0.000000197 -0.000001363 7 7 -0.000000228 0.000000084 0.000002873 8 7 0.000000184 -0.000000390 0.000004005 9 7 -0.000000778 0.000001215 -0.000003392 10 6 -0.000000128 0.000000045 0.000000596 11 6 0.000000152 -0.000000218 -0.000000578 12 6 0.000000437 -0.000000629 0.000001194 13 6 -0.000000316 0.000000215 0.000001146 14 6 -0.000000385 0.000000563 -0.000001264 15 6 0.000000516 -0.000000590 -0.000001196 16 6 0.000000363 -0.000000337 0.000001307 17 6 -0.000000705 0.000001104 0.000001632 18 6 0.000000441 -0.000000703 -0.000001849 19 6 0.000000164 -0.000000182 0.000001914 20 6 -0.000000962 0.000001357 0.000001926 21 6 0.000000828 -0.000001115 0.000003153 22 6 0.000001162 -0.000001560 -0.000001896 23 6 -0.000000510 0.000000675 0.000002223 24 6 0.000000177 -0.000000301 -0.000002190 25 6 -0.000000174 0.000000270 0.000003612 26 6 0.000000728 -0.000000739 -0.000002744 27 6 -0.000000333 0.000000604 -0.000002013 28 6 0.000000357 -0.000000283 -0.000003311 29 6 -0.000000473 0.000000944 -0.000002104 30 6 -0.000000239 0.000000501 -0.000002817 31 6 -0.000000859 0.000000812 -0.000002990 32 1 0.000000545 -0.000000731 -0.000000589 33 1 0.000000548 -0.000000815 0.000000881 34 1 0.000000965 -0.000001329 0.000001072 35 1 -0.000000737 0.000001064 -0.000001309 36 1 -0.000000574 0.000000836 -0.000000888 37 1 -0.000000215 0.000000347 -0.000002077 38 1 -0.000000576 0.000000789 0.000001269 39 1 -0.000001180 0.000001611 0.000001318 40 1 0.000000434 -0.000000681 0.000001978 41 1 -0.000001471 0.000002002 0.000002248 42 1 0.000001008 -0.000001493 0.000003073 43 1 0.000001538 -0.000002107 -0.000002189 44 1 -0.000000589 0.000000729 0.000004218 45 1 0.000001044 -0.000001433 -0.000003000 46 1 -0.000000660 0.000000915 -0.000001425 47 1 0.000000530 -0.000000742 -0.000003559 48 1 -0.000001156 0.000001608 -0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000042 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 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.84545928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30551 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 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0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12117 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.656055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761752 -1.633064 2.627143 2 9 0 -3.562625 -1.017917 1.751483 3 9 0 -6.953635 -0.906200 -1.480751 4 8 0 -0.769901 0.275607 -1.203595 5 7 0 -2.138786 1.986178 0.764041 6 7 0 1.556326 -1.068435 0.257633 7 7 0 -1.855290 2.696708 -0.349300 8 7 0 -3.726457 3.486093 0.631578 9 7 0 8.613603 0.927987 -1.745875 10 6 0 -1.497817 -0.216141 -0.101773 11 6 0 -0.873084 -1.582541 0.305069 12 6 0 -1.381800 0.793732 1.068076 13 6 0 -2.971740 -0.418629 -0.466325 14 6 0 -0.802263 -2.536207 -0.888884 15 6 0 0.489305 -1.405976 0.914280 16 6 0 -3.934333 -0.803322 0.467771 17 6 0 -3.417776 -0.208267 -1.772194 18 6 0 2.655899 -0.964214 1.077971 19 6 0 -5.274491 -0.973823 0.158881 20 6 0 -4.752338 -0.368189 -2.134197 21 6 0 -3.260936 2.458840 1.325334 22 6 0 2.411828 -1.233680 2.402345 23 6 0 -5.660358 -0.748575 -1.155981 24 6 0 3.943035 -0.572128 0.491617 25 6 0 -2.836199 3.584630 -0.383310 26 6 0 5.139556 -0.645056 1.221780 27 6 0 3.982876 -0.109246 -0.832878 28 6 0 6.342456 -0.258782 0.652508 29 6 0 5.180396 0.278187 -1.413991 30 6 0 6.367836 0.206381 -0.671277 31 6 0 7.605562 0.603918 -1.263550 32 1 0 -1.531092 -2.008895 1.069141 33 1 0 -0.331285 1.063748 1.198491 34 1 0 -1.765319 0.383499 2.000863 35 1 0 -0.133744 -2.135185 -1.652121 36 1 0 -1.793992 -2.674782 -1.327452 37 1 0 -0.424483 -3.511249 -0.570426 38 1 0 -0.985370 1.225271 -1.278052 39 1 0 -2.686349 0.083014 -2.517831 40 1 0 -5.988725 -1.269275 0.918699 41 1 0 -5.088793 -0.202937 -3.151969 42 1 0 -3.687022 2.035936 2.224035 43 1 0 3.095116 -1.209322 3.239911 44 1 0 -2.900710 4.328074 -1.165712 45 1 0 5.137204 -1.017515 2.241149 46 1 0 3.057411 -0.055935 -1.396156 47 1 0 7.264101 -0.319529 1.222246 48 1 0 5.204045 0.638032 -2.437667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770993 4.686019 0.000000 4 O 4.545717 4.266732 6.301750 0.000000 5 N 4.998318 3.467989 6.048778 2.944740 0.000000 6 N 2.562173 5.332710 8.687216 3.058262 4.820887 7 N 5.869843 4.596382 6.344624 2.787404 1.350834 8 N 7.094509 4.644043 5.845413 4.734586 2.188148 9 N 9.345257 12.817120 15.677163 9.421773 11.092038 10 C 3.815797 2.888051 5.669543 1.409145 2.451669 11 C 2.840294 3.105566 6.373358 2.395710 3.814238 12 C 3.593723 2.916353 6.358588 2.409018 1.444780 13 C 4.998335 2.372122 4.137907 2.423556 2.826784 14 C 3.952752 4.110516 6.391135 2.829556 4.997041 15 C 1.749198 4.155675 7.834750 2.983072 4.293733 16 C 5.234938 1.353564 3.594928 3.737804 3.330627 17 C 6.233191 3.618400 3.615847 2.751124 3.589414 18 C 2.536748 6.255121 9.944525 4.298698 5.638472 19 C 6.554627 2.338549 2.347870 4.869163 4.354362 20 C 7.394285 4.115346 2.358422 4.140084 4.557793 21 C 5.883911 3.515745 5.730064 4.167403 1.340777 22 C 1.712540 6.013673 10.143844 5.040253 5.810302 23 C 7.505853 3.595327 1.342717 4.996777 4.854568 24 C 3.975754 7.623708 11.078775 5.079780 6.603611 25 C 7.016581 5.125278 6.190736 3.986489 2.087546 26 C 4.702805 8.726257 12.394239 6.453817 7.752882 27 C 4.966831 8.027403 10.984633 4.782722 6.664510 28 C 6.077178 9.994731 13.481690 7.369960 8.774038 29 C 6.285544 9.388318 12.191880 5.954016 7.825054 30 C 6.759535 10.294791 13.392336 7.157893 8.808542 31 C 8.184089 11.681146 14.638915 8.382109 10.048586 32 H 2.797454 2.361092 6.092772 3.311147 4.052529 33 H 3.241693 3.883386 7.410436 2.565846 2.075255 34 H 3.293151 2.292698 6.379936 3.357239 2.058589 35 H 4.400698 4.958834 6.931861 2.533336 5.181087 36 H 4.822429 3.918304 5.456492 3.125523 5.120329 37 H 3.893478 4.632051 7.088357 3.854931 5.911120 38 H 5.145198 4.566423 6.340698 0.976644 2.465662 39 H 6.426903 4.495215 4.501535 2.331755 3.833085 40 H 6.972808 2.577338 2.611559 5.841825 5.044197 41 H 8.346992 5.199733 2.600997 4.762142 5.369348 42 H 5.780627 3.092701 5.749118 4.832909 2.128637 43 H 2.449415 6.824776 11.106482 6.073559 6.613235 44 H 7.958301 6.125993 6.627449 4.578676 3.128730 45 H 4.435367 8.713599 12.651219 6.959333 8.008998 46 H 4.893294 7.393099 10.047445 3.846468 5.986412 47 H 6.780830 10.862128 14.484281 8.413327 9.692291 48 H 7.109441 9.856249 12.292662 6.110836 8.123152 6 7 8 9 10 6 N 0.000000 7 N 5.117010 0.000000 8 N 6.985080 2.255331 0.000000 9 N 7.602954 10.708712 12.824713 0.000000 10 C 3.191138 2.945123 4.383055 10.307905 0.000000 11 C 2.483664 4.439020 5.825752 10.025286 1.556554 12 C 3.571704 2.419600 3.596769 10.384817 1.549791 13 C 4.631386 3.311417 4.125753 11.733319 1.531779 14 C 3.005294 5.365018 6.865188 10.069439 2.546771 15 C 1.297556 4.891399 6.464124 8.861604 2.529175 16 C 5.501070 4.152136 4.297572 12.858785 2.570170 17 C 5.440751 3.592335 4.418337 12.084943 2.544919 18 C 1.375820 5.982498 7.793520 6.859210 4.382325 19 C 6.832185 5.042022 4.744544 14.146524 3.860737 20 C 6.783099 4.579557 4.853600 13.434256 3.840022 21 C 6.065284 2.199277 1.324105 12.360441 3.507242 22 C 2.314947 6.420888 7.942947 7.768047 4.753033 23 C 7.360783 5.196081 4.986758 14.384185 4.326845 24 C 2.448969 6.709173 8.678125 5.391746 5.484679 25 C 6.430870 1.323535 1.353612 11.832679 4.039355 26 C 3.734752 7.909713 9.799026 4.832229 6.781629 27 C 2.827968 6.495492 8.631623 4.832499 5.530275 28 C 4.870165 8.771635 10.742789 3.509811 7.876588 29 C 4.212078 7.515563 9.685403 3.509886 6.823841 30 C 5.063463 8.597976 10.693394 2.592093 7.897554 31 C 6.457865 9.732591 11.845382 1.163531 9.213779 32 H 3.327936 4.925422 5.933463 10.929978 2.141522 33 H 2.999082 2.717500 4.209078 9.418001 2.165548 34 H 4.022473 3.298833 3.917536 11.047920 2.202772 35 H 2.764317 5.292283 7.051357 9.268651 2.819044 36 H 4.039489 5.460169 6.747488 11.021481 2.763137 37 H 3.252172 6.374546 7.830111 10.137825 3.497059 38 H 3.752283 1.945371 4.033802 9.614963 1.929742 39 H 5.198973 3.496367 4.752005 11.357764 2.709139 40 H 7.576617 5.867038 5.273881 15.005195 4.724268 41 H 7.518781 5.168989 5.457118 13.820700 4.711579 42 H 6.402855 3.227060 2.154165 12.972784 3.908178 43 H 3.358825 7.255758 8.682406 7.738207 5.766134 44 H 7.142366 2.102567 2.149661 12.019841 4.873394 45 H 4.093852 8.330717 10.071628 5.636194 7.082019 46 H 2.452230 5.727790 7.916977 5.653466 4.738269 47 H 5.836955 9.732972 11.645772 3.491017 8.861993 48 H 4.845877 7.644190 9.863345 3.491093 7.148494 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529711 3.905643 3.060935 0.000000 15 C 1.502804 2.891955 3.854836 2.489371 0.000000 16 C 3.163052 3.070240 1.395388 3.827958 4.486774 17 C 3.560773 3.635428 1.395885 3.611157 4.890495 18 C 3.665165 4.403804 5.861129 4.277682 2.217223 19 C 4.445705 4.370804 2.449854 4.851771 5.829128 20 C 4.740599 4.792195 2.440261 4.674847 6.151832 21 C 4.803701 2.523870 3.401985 5.991521 5.400933 22 C 3.912917 4.503586 6.154379 4.781123 2.437235 23 C 5.074264 5.062726 2.795203 5.183441 6.522002 24 C 4.924504 5.527363 6.982501 5.318011 3.578016 25 C 5.570219 3.465676 4.006413 6.469710 6.135867 26 C 6.153949 6.679957 8.288190 6.583051 4.722117 27 C 5.200565 5.762703 6.971138 5.365709 4.115715 28 C 7.344186 7.806703 9.382514 7.655688 5.970255 29 C 6.562172 7.034832 8.236561 6.632402 5.501235 30 C 7.522261 7.964119 9.362709 7.679808 6.298477 31 C 8.895426 9.286828 10.656476 8.982887 7.708679 32 H 1.094787 2.806601 2.638574 2.154788 2.114119 33 H 2.845100 1.092474 3.455583 4.187914 2.617954 34 H 2.745380 1.088793 2.861097 4.219336 3.076721 35 H 2.163940 4.187562 3.522343 1.090994 2.739773 36 H 2.169375 4.235451 2.686793 1.093193 3.442191 37 H 2.165098 4.704679 4.007949 1.093088 2.733411 38 H 3.225320 2.418202 2.703142 3.785987 3.728867 39 H 3.745766 3.881456 2.131144 3.614356 4.907266 40 H 5.161826 5.049957 3.426965 5.636653 6.479473 41 H 5.623755 5.704729 3.426532 5.379595 7.006916 42 H 4.969311 2.862405 3.711408 6.238316 5.568117 43 H 4.949667 5.363942 7.153189 5.830706 3.498211 44 H 6.419489 4.448423 4.798477 7.183207 6.978388 45 H 6.339655 6.866887 8.569951 6.883371 4.849170 46 H 4.546811 5.147909 6.111202 4.615859 3.708894 47 H 8.285541 8.718642 10.374658 8.627674 6.868265 48 H 7.027449 7.462428 8.476213 6.967801 6.135331 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620377 6.751624 0.000000 19 C 1.385823 2.786130 7.983477 0.000000 20 C 2.762011 1.392004 8.096619 2.428506 0.000000 21 C 3.439561 4.090567 6.840134 4.147070 4.710066 22 C 6.648425 7.243103 1.373371 8.011252 8.523764 23 C 2.370385 2.387640 8.613778 1.388701 1.387840 24 C 7.880796 7.709655 1.467740 9.232273 9.085483 25 C 4.602647 4.080845 7.279455 5.197955 4.728845 26 C 9.106539 9.076486 2.508206 10.473310 10.449345 27 C 8.053300 7.460682 2.478545 9.350397 8.835409 28 C 10.292864 10.057030 3.777480 11.649395 11.439936 29 C 9.369577 8.619368 3.758526 10.646413 9.979764 30 C 10.414011 9.856072 4.267158 11.731403 11.230696 31 C 11.753594 11.064915 5.695693 13.054054 12.426613 32 H 2.755109 3.856816 4.315360 3.989109 4.830085 33 H 4.123331 4.468715 3.612537 5.446813 5.718650 34 H 2.909216 4.161341 4.713304 4.189213 5.156165 35 H 4.551075 3.809502 4.075130 5.572771 4.968509 36 H 3.362476 2.986330 5.339816 4.149256 3.837059 37 H 4.552996 4.616681 4.323582 5.522046 5.572659 38 H 3.982395 2.866324 4.858346 5.029648 4.178774 39 H 3.355127 1.084346 6.524270 3.870423 2.149202 40 H 2.154292 3.869938 8.651471 1.083857 3.414789 41 H 3.846525 2.167050 8.857325 3.404479 1.084606 42 H 3.347687 4.591164 7.109642 3.980397 5.090078 43 H 7.567216 8.278954 2.219678 8.921801 9.548355 44 H 5.483418 4.605819 7.994894 5.958146 5.140173 45 H 9.245731 9.484171 2.740930 10.617963 10.833666 46 H 7.274428 6.487885 2.665988 8.525330 7.850757 47 H 11.234243 11.094213 4.655315 12.600601 12.476493 48 H 9.696856 8.688779 4.628169 10.915121 10.011700 21 22 23 24 25 21 C 0.000000 22 C 6.853825 0.000000 23 C 4.711863 8.834998 0.000000 24 C 7.859965 2.536361 9.745300 0.000000 25 C 2.089801 7.649691 5.229681 8.000134 0.000000 26 C 8.956181 3.029970 11.059051 1.403609 9.169473 27 C 7.982842 3.768184 9.669804 1.403615 7.768309 28 C 10.003165 4.411597 12.148171 2.425137 10.004621 29 C 9.138667 4.951276 10.892325 2.425993 8.732735 30 C 10.088274 5.212574 12.075774 2.799653 9.808657 31 C 11.323596 6.617434 13.335120 4.228215 10.894487 32 H 4.797776 4.233793 4.856996 5.688928 5.924563 33 H 3.247342 3.775197 6.101399 4.630936 3.889927 34 H 2.645799 4.497223 5.139901 5.981334 4.132591 35 H 6.304732 4.871483 5.719468 4.864040 6.452088 36 H 5.961818 5.803196 4.323015 6.375237 6.415438 37 H 6.876143 4.697802 5.948918 5.370436 7.496859 38 H 3.671173 5.579670 5.076070 5.536384 3.129330 39 H 4.554626 7.206471 3.375042 7.309906 4.103651 40 H 4.637351 8.530636 2.164082 9.965353 5.932457 41 H 5.520178 9.390003 2.146713 9.746073 5.204356 42 H 1.080769 6.922294 4.803338 8.247487 3.149699 43 H 7.584222 1.081200 9.807878 2.945861 8.443353 44 H 3.135141 8.478632 5.778246 8.578786 1.081214 45 H 9.135236 2.738684 11.322551 2.164548 9.573019 46 H 7.324760 4.028955 8.748539 2.148133 7.001015 47 H 10.886063 5.076698 13.148448 3.409854 10.946978 48 H 9.440944 5.892834 11.027268 3.411061 8.806154 26 27 28 29 30 26 C 0.000000 27 C 2.417978 0.000000 28 C 1.385729 2.792194 0.000000 29 C 2.793087 1.386308 2.430872 0.000000 30 C 2.411904 2.411175 1.403363 1.402424 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810352 6.134345 8.076461 7.512706 8.386272 33 H 5.731549 4.910638 6.825394 6.149861 7.007805 34 H 7.024401 6.427647 8.244186 7.740496 8.562705 35 H 6.187688 4.660703 7.125543 5.841331 6.979651 36 H 7.661100 6.340251 8.715451 7.574272 8.680271 37 H 6.510422 5.573807 7.606942 6.818071 7.743807 38 H 6.874736 5.163582 7.721820 6.239560 7.448217 39 H 8.703997 6.881467 9.575343 7.946208 9.241387 40 H 11.149894 10.190511 12.375377 11.514571 12.545524 41 H 11.133027 9.363875 12.047847 10.426327 11.729268 42 H 9.279048 8.530760 10.407971 9.744538 10.622160 43 H 2.927624 4.311136 4.259506 5.312239 5.292665 44 H 9.750796 8.196606 10.477656 9.042538 10.155725 45 H 1.085285 3.406914 2.133561 3.878241 3.390368 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159931 48 H 3.878404 2.150587 3.413127 1.085338 2.158903 31 32 33 34 35 31 C 0.000000 32 H 9.785023 0.000000 33 H 8.322657 3.301122 0.000000 34 H 9.925643 2.578084 1.778481 0.000000 35 H 8.218912 3.061667 4.289311 4.727590 0.000000 36 H 9.955178 2.501236 4.743048 4.520131 1.775669 37 H 9.049676 2.483914 4.905950 4.855762 1.774302 38 H 8.613384 4.033232 2.566550 3.473930 3.486813 39 H 10.381136 4.310113 4.507684 4.621384 3.490796 40 H 13.895168 4.521080 6.126002 4.662606 6.452885 41 H 12.859385 5.808313 6.569998 6.159632 5.525906 42 H 11.905309 4.726783 3.641135 2.544267 6.711828 43 H 6.626697 5.172365 4.590694 5.262713 5.934201 44 H 11.147226 6.857668 4.779877 5.184206 7.047441 45 H 4.583093 6.842705 5.943330 7.047369 6.647528 46 H 4.597680 5.562922 4.412385 5.915367 3.817364 47 H 2.673674 8.957277 7.720357 9.090155 8.141664 48 H 2.673386 8.041517 6.636471 8.266643 6.066284 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983306 4.821821 0.000000 39 H 3.133487 4.671954 2.394814 0.000000 40 H 4.961494 6.180997 6.006833 4.954202 0.000000 41 H 4.504952 6.274160 4.731747 2.501127 4.303173 42 H 6.195763 7.016012 4.496745 5.224992 4.233929 43 H 6.849216 5.674955 6.556645 8.261178 9.375915 44 H 7.091614 8.242636 3.648086 4.460349 6.723907 45 H 7.970127 6.712379 7.409506 9.223179 11.207076 46 H 5.513546 4.974396 4.242583 5.853908 9.416120 47 H 9.700372 8.515578 8.757378 10.637747 13.290280 48 H 7.821754 7.237641 6.324430 7.910296 11.839810 41 42 43 44 45 41 H 0.000000 42 H 5.989903 0.000000 43 H 10.432896 7.586904 0.000000 44 H 5.409528 4.166842 9.274815 0.000000 45 H 11.589663 9.337603 2.281324 10.236703 0.000000 46 H 8.334574 7.935306 4.777535 7.400800 4.298856 47 H 13.105012 11.246284 4.716263 11.429171 2.459479 48 H 10.351810 10.135910 6.332076 8.995629 4.963529 46 47 48 46 H 0.000000 47 H 4.962031 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865714 0.0628059 0.0601893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1929261423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1386664092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000003 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2445 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2532 2066. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001026 -0.000001707 -0.000001786 2 9 0.000000720 -0.000001256 0.000001147 3 9 -0.000000460 0.000000876 0.000002783 4 8 -0.000000481 0.000000513 0.000000264 5 7 0.000000817 -0.000001041 0.000002450 6 7 0.000000350 0.000000091 -0.000001431 7 7 -0.000000142 0.000000468 0.000002347 8 7 0.000000766 -0.000000199 0.000003908 9 7 -0.000000802 0.000001304 -0.000003435 10 6 0.000000418 -0.000000198 0.000000791 11 6 0.000000157 0.000000085 -0.000000616 12 6 0.000000778 -0.000000680 0.000001284 13 6 0.000000063 0.000000433 0.000000678 14 6 -0.000000347 0.000000284 -0.000001379 15 6 0.000000308 -0.000000831 -0.000000479 16 6 -0.000000305 -0.000000577 0.000001917 17 6 -0.000001160 0.000001117 0.000001042 18 6 0.000000247 -0.000000906 -0.000002004 19 6 0.000000182 -0.000000162 0.000001919 20 6 -0.000001145 0.000001256 0.000002260 21 6 0.000000189 -0.000000753 0.000003001 22 6 0.000001277 -0.000001567 -0.000001731 23 6 -0.000000444 0.000000870 0.000001704 24 6 0.000000580 -0.000000228 -0.000002078 25 6 -0.000000973 0.000000211 0.000004062 26 6 0.000000734 -0.000000783 -0.000002805 27 6 -0.000000430 0.000000737 -0.000002271 28 6 0.000000082 -0.000000630 -0.000002584 29 6 -0.000000856 0.000000918 -0.000002136 30 6 -0.000000219 0.000000672 -0.000003137 31 6 -0.000000662 0.000000757 -0.000002993 32 1 0.000000581 -0.000000706 -0.000000583 33 1 0.000000528 -0.000000749 0.000000944 34 1 0.000000812 -0.000001465 0.000001083 35 1 -0.000000699 0.000001125 -0.000001327 36 1 -0.000000571 0.000000854 -0.000000853 37 1 -0.000000261 0.000000449 -0.000002048 38 1 -0.000000683 0.000000908 0.000001410 39 1 -0.000001051 0.000001590 0.000001436 40 1 0.000000443 -0.000000685 0.000002020 41 1 -0.000001454 0.000001992 0.000002277 42 1 0.000000994 -0.000001429 0.000003096 43 1 0.000001612 -0.000002060 -0.000002254 44 1 -0.000000495 0.000000658 0.000004212 45 1 0.000001049 -0.000001452 -0.000003070 46 1 -0.000000555 0.000000954 -0.000001413 47 1 0.000000654 -0.000000757 -0.000003529 48 1 -0.000001170 0.000001701 -0.000002091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004212 RMS 0.000001471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000852 RMS 0.000000134 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= 4.41D-11 DEPred=-1.66D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.98253532D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23326 0.76674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30551 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 -0.00000 0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 0.00000 2.14232 A28 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 -0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 -0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 -0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 -0.00000 0.00000 2.07477 A47 2.20620 -0.00000 -0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 -0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-7.351320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633112 2.627138 2 9 0 -3.562618 -1.017894 1.751497 3 9 0 -6.953651 -0.906182 -1.480712 4 8 0 -0.769904 0.275566 -1.203622 5 7 0 -2.138752 1.986178 0.764004 6 7 0 1.556316 -1.068443 0.257635 7 7 0 -1.855262 2.696688 -0.349351 8 7 0 -3.726395 3.486125 0.631549 9 7 0 8.613575 0.928078 -1.745841 10 6 0 -1.497815 -0.216160 -0.101787 11 6 0 -0.873091 -1.582559 0.305070 12 6 0 -1.381779 0.793727 1.068049 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802275 -2.536239 -0.888873 15 6 0 0.489299 -1.405999 0.914281 16 6 0 -3.934333 -0.803310 0.467785 17 6 0 -3.417788 -0.208291 -1.772192 18 6 0 2.655891 -0.964233 1.077972 19 6 0 -5.274495 -0.973801 0.158908 20 6 0 -4.752354 -0.368204 -2.134183 21 6 0 -3.260884 2.458871 1.325310 22 6 0 2.411825 -1.233721 2.402342 23 6 0 -5.660370 -0.748566 -1.155954 24 6 0 3.943024 -0.572128 0.491623 25 6 0 -2.836154 3.584629 -0.383356 26 6 0 5.139553 -0.645109 1.221767 27 6 0 3.982853 -0.109174 -0.832848 28 6 0 6.342449 -0.258812 0.652503 29 6 0 5.180369 0.278282 -1.413953 30 6 0 6.367816 0.206425 -0.671256 31 6 0 7.605538 0.603986 -1.263522 32 1 0 -1.531102 -2.008902 1.069146 33 1 0 -0.331260 1.063732 1.198455 34 1 0 -1.765299 0.383508 2.000842 35 1 0 -0.133750 -2.135231 -1.652112 36 1 0 -1.794005 -2.674809 -1.327443 37 1 0 -0.424507 -3.511281 -0.570403 38 1 0 -0.985364 1.225232 -1.278088 39 1 0 -2.686362 0.082972 -2.517839 40 1 0 -5.988726 -1.269236 0.918735 41 1 0 -5.088815 -0.202962 -3.151955 42 1 0 -3.686963 2.035989 2.224025 43 1 0 3.095116 -1.209369 3.239906 44 1 0 -2.900662 4.328064 -1.165768 45 1 0 5.137209 -1.017628 2.241114 46 1 0 3.057381 -0.055824 -1.396113 47 1 0 7.264100 -0.319600 1.222226 48 1 0 5.204009 0.638184 -2.437609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545739 4.266734 6.301749 0.000000 5 N 4.998344 3.467994 6.048781 2.944740 0.000000 6 N 2.562173 5.332697 8.687216 3.058256 4.820856 7 N 5.869873 4.596384 6.344622 2.787403 1.350834 8 N 7.094533 4.644059 5.845442 4.734594 2.188148 9 N 9.345255 12.817092 15.677159 9.421754 11.091954 10 C 3.815811 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373359 2.395710 3.814237 12 C 3.593748 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952739 4.110525 6.391149 2.829551 4.997042 15 C 1.749197 4.155669 7.834750 2.983080 4.293728 16 C 5.234938 1.353564 3.594928 3.737805 3.330631 17 C 6.233198 3.618400 3.615847 2.751123 3.589417 18 C 2.536747 6.255107 9.944523 4.298703 5.638449 19 C 6.554625 2.338548 2.347870 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883933 3.515761 5.730085 4.167410 1.340777 22 C 1.712540 6.013664 10.143843 5.040271 5.810306 23 C 7.505853 3.595327 1.342717 4.996777 4.854570 24 C 3.975753 7.623690 11.078774 5.079776 6.603569 25 C 7.016610 5.125287 6.190748 3.986494 2.087547 26 C 4.702805 8.726245 12.394238 6.453823 7.752867 27 C 4.966829 8.027374 10.984629 4.782697 6.664419 28 C 6.077177 9.994715 13.481690 7.369961 8.774006 29 C 6.285542 9.388288 12.191876 5.953989 7.824956 30 C 6.759533 10.294766 13.392334 7.157880 8.808473 31 C 8.184087 11.681119 14.638913 8.382092 10.048508 32 H 2.797450 2.361092 6.092767 3.311147 4.052532 33 H 3.241724 3.883386 7.410436 2.565851 2.075255 34 H 3.293172 2.292696 6.379931 3.357240 2.058589 35 H 4.400685 4.958844 6.931883 2.533333 5.181088 36 H 4.822419 3.918320 5.456509 3.125512 5.120332 37 H 3.893455 4.632056 7.088366 3.854929 5.911120 38 H 5.145224 4.566425 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833087 40 H 6.972803 2.577337 2.611558 5.841825 5.044201 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780645 3.092724 5.749147 4.832918 2.128638 43 H 2.449416 6.824767 11.106480 6.073579 6.613244 44 H 7.958330 6.126000 6.627461 4.578680 3.128731 45 H 4.435366 8.713593 12.651218 6.959349 8.009015 46 H 4.893292 7.393065 10.047439 3.846424 5.986291 47 H 6.780830 10.862116 14.484282 8.413334 9.692276 48 H 7.109438 9.856213 12.292657 6.110797 8.123026 6 7 8 9 10 6 N 0.000000 7 N 5.116983 0.000000 8 N 6.985051 2.255330 0.000000 9 N 7.602954 10.708627 12.824603 0.000000 10 C 3.191126 2.945122 4.383065 10.307880 0.000000 11 C 2.483664 4.439019 5.825761 10.025286 1.556553 12 C 3.571674 2.419601 3.596771 10.384754 1.549791 13 C 4.631380 3.311417 4.125773 11.733303 1.531780 14 C 3.005305 5.365016 6.865203 10.069465 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152137 4.297593 12.858765 2.570171 17 C 5.440751 3.592335 4.418361 12.084937 2.544919 18 C 1.375819 5.982482 7.793494 6.859209 4.382318 19 C 6.832180 5.042021 4.744569 14.146508 3.860738 20 C 6.783100 4.579556 4.853628 13.434255 3.840023 21 C 6.065253 2.199277 1.324105 12.360342 3.507251 22 C 2.314948 6.420901 7.942946 7.768043 4.753039 23 C 7.360782 5.196079 4.986786 14.384179 4.326845 24 C 2.448970 6.709136 8.678075 5.391744 5.484667 25 C 6.430844 1.323535 1.353612 11.832579 4.039361 26 C 3.734749 7.909706 9.799004 4.832229 6.781625 27 C 2.827973 6.495399 8.631519 4.832498 5.530245 28 C 4.870163 8.771610 10.742746 3.509811 7.876579 29 C 4.212082 7.515461 9.685286 3.509884 6.823810 30 C 5.063464 8.597909 10.693308 2.592093 7.897533 31 C 6.457865 9.732514 11.845282 1.163531 9.213756 32 H 3.327937 4.925423 5.933474 10.929980 2.141522 33 H 2.999043 2.717505 4.209075 9.417927 2.165549 34 H 4.022445 3.298834 3.917536 11.047860 2.202771 35 H 2.764325 5.292281 7.051372 9.268675 2.819045 36 H 4.039496 5.460165 6.747509 11.021504 2.763135 37 H 3.252193 6.374544 7.830124 10.137873 3.497058 38 H 3.752270 1.945368 4.033807 9.614922 1.929741 39 H 5.198974 3.496366 4.752026 11.357762 2.709138 40 H 7.576611 5.867037 5.273905 15.005177 4.724269 41 H 7.518785 5.168987 5.457147 13.820705 4.711580 42 H 6.402825 3.227060 2.154165 12.972684 3.908190 43 H 3.358825 7.255777 8.682408 7.738200 5.766142 44 H 7.142340 2.102566 2.149661 12.019736 4.873398 45 H 4.093845 8.330744 10.071641 5.636195 7.082024 46 H 2.452239 5.727660 7.916844 5.653464 4.738227 47 H 5.836952 9.732965 11.645747 3.491017 8.861990 48 H 4.845883 7.644054 9.863194 3.491092 7.148455 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489371 0.000000 16 C 3.163053 3.070240 1.395389 3.827969 4.486771 17 C 3.560774 3.635428 1.395885 3.611163 4.890498 18 C 3.665164 4.403783 5.861125 4.277686 2.217222 19 C 4.445706 4.370804 2.449854 4.851784 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402002 5.991535 5.400929 22 C 3.912917 4.503590 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183453 6.522002 24 C 4.924504 5.527328 6.982494 5.318022 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153945 6.679944 8.288188 6.583046 4.722115 27 C 5.200569 5.762631 6.971120 5.365746 4.115718 28 C 7.344184 7.806677 9.382509 7.655690 5.970254 29 C 6.562176 7.034757 8.236542 6.632440 5.501237 30 C 7.522262 7.964065 9.362696 7.679829 6.298477 31 C 8.895427 9.286770 10.656461 8.982912 7.708678 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088793 2.861093 4.219335 3.076713 35 H 2.163940 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745765 3.881455 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636667 6.479470 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568112 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448424 4.798486 7.183213 6.978389 45 H 6.339647 6.866898 8.569954 6.883347 4.849164 46 H 4.546818 5.147812 6.111177 4.615918 3.708900 47 H 8.285538 8.718630 10.374657 8.627667 6.868263 48 H 7.027456 7.462334 8.476188 6.967854 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751626 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439580 4.090586 6.840105 4.147091 4.710087 22 C 6.648421 7.243109 1.373371 8.011247 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880785 7.709655 1.467740 9.232264 9.085485 25 C 4.602657 4.080859 7.279436 5.197965 4.728859 26 C 9.106532 9.076490 2.508205 10.473304 10.449349 27 C 8.053279 7.460675 2.478545 9.350382 8.835406 28 C 10.292854 10.057033 3.777479 11.649387 11.439940 29 C 9.369555 8.619361 3.758526 10.646397 9.979762 30 C 10.413994 9.856069 4.267157 11.731390 11.230696 31 C 11.753575 11.064910 5.695692 13.054040 12.426612 32 H 2.755106 3.856811 4.315359 3.989105 4.830080 33 H 4.123331 4.468718 3.612510 5.446813 5.718652 34 H 2.909211 4.161338 4.713281 4.189208 5.156161 35 H 4.551089 3.809518 4.075131 5.572789 4.968529 36 H 3.362493 2.986333 5.339819 4.149275 3.837068 37 H 4.553002 4.616685 4.323592 5.522055 5.572666 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404480 1.084606 42 H 3.347714 4.591187 7.109611 3.980427 5.090105 43 H 7.567212 8.278962 2.219678 8.921796 9.548360 44 H 5.483427 4.605831 7.994877 5.958155 5.140186 45 H 9.245729 9.484177 2.740928 10.617960 10.833671 46 H 7.274402 6.487873 2.665989 8.525311 7.850751 47 H 11.234237 11.094218 4.655314 12.600595 12.476499 48 H 9.696830 8.688767 4.628169 10.915101 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711885 8.834998 0.000000 24 C 7.859916 2.536360 9.745297 0.000000 25 C 2.089800 7.649700 5.229693 8.000092 0.000000 26 C 8.956157 3.029970 11.059050 1.403609 9.169461 27 C 7.982745 3.768181 9.669796 1.403615 7.768209 28 C 10.003123 4.411596 12.148170 2.425137 10.004589 29 C 9.138560 4.951272 10.892318 2.425992 8.732623 30 C 10.088194 5.212571 12.075769 2.799652 9.808579 31 C 11.323505 6.617430 13.335114 4.228213 10.894395 32 H 4.797787 4.233792 4.856992 5.688928 5.924569 33 H 3.247337 3.775202 6.101400 4.630891 3.889929 34 H 2.645798 4.497222 5.139896 5.981299 4.132591 35 H 6.304743 4.871476 5.719488 4.864049 6.452096 36 H 5.961837 5.803192 4.323031 6.375246 6.415446 37 H 6.876153 4.697795 5.948927 5.370460 7.496865 38 H 3.671176 5.579688 5.076068 5.536370 3.129333 39 H 4.554642 7.206481 3.375042 7.309909 4.103664 40 H 4.637371 8.530628 2.164082 9.965342 5.932467 41 H 5.520198 9.390010 2.146713 9.746079 5.204370 42 H 1.080769 6.922285 4.803367 8.247436 3.149698 43 H 7.584221 1.081200 9.807878 2.945859 8.443365 44 H 3.135141 8.478643 5.778257 8.578745 1.081214 45 H 9.135245 2.738687 11.322551 2.164548 9.573042 46 H 7.324637 4.028951 8.748528 2.148133 7.000881 47 H 10.886038 5.076698 13.148448 3.409854 10.946965 48 H 9.440808 5.892830 11.027259 3.411061 8.806004 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411903 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810350 6.134350 8.076460 7.512711 8.386274 33 H 5.731533 4.910547 6.825363 6.149769 7.007740 34 H 7.024386 6.427580 8.244160 7.740427 8.562654 35 H 6.187679 4.660742 7.125542 5.841371 6.979670 36 H 7.661095 6.340283 8.715452 7.574306 8.680289 37 H 6.510421 5.573870 7.606953 6.818137 7.743847 38 H 6.874741 5.163532 7.721814 6.239506 7.448186 39 H 8.704004 6.881463 9.575349 7.946204 9.241388 40 H 11.149886 10.190494 12.375367 11.514553 12.545509 41 H 11.133034 9.363878 12.047855 10.426331 11.729274 42 H 9.279019 8.530667 10.407925 9.744434 10.622078 43 H 2.927626 4.311129 4.259504 5.312230 5.292658 44 H 9.750786 8.196505 10.477626 9.042422 10.155646 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322587 3.301124 0.000000 34 H 9.925587 2.578087 1.778482 0.000000 35 H 8.218935 3.061666 4.289302 4.727587 0.000000 36 H 9.955199 2.501237 4.743044 4.520134 1.775669 37 H 9.049721 2.483912 4.905945 4.855761 1.774302 38 H 8.613348 4.033232 2.566555 3.473929 3.486812 39 H 10.381135 4.310107 4.507686 4.621380 3.490808 40 H 13.895151 4.521077 6.126002 4.662601 6.452903 41 H 12.859391 5.808307 6.570001 6.159628 5.525927 42 H 11.905217 4.726798 3.641129 2.544267 6.711844 43 H 6.626690 5.172364 4.590704 5.262716 5.934193 44 H 11.147132 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842697 5.943345 7.047378 6.647500 46 H 4.597680 5.562930 4.412265 5.915282 3.817432 47 H 2.673674 8.957274 7.720342 9.090141 8.141654 48 H 2.673386 8.041524 6.636359 8.266557 6.066342 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821819 0.000000 39 H 3.133481 4.671954 2.394813 0.000000 40 H 4.961516 6.181006 6.006832 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195791 7.016029 4.496750 5.225011 4.233958 43 H 6.849211 5.674945 6.556667 8.261190 9.375906 44 H 7.091619 8.242642 3.648088 4.460361 6.723917 45 H 7.970105 6.712348 7.409528 9.223189 11.207070 46 H 5.513596 4.974487 4.242502 5.853898 9.416100 47 H 9.700365 8.515576 8.757383 10.637756 13.290272 48 H 7.821802 7.237728 6.324354 7.910287 11.839789 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432904 7.586895 0.000000 44 H 5.409542 4.166842 9.274831 0.000000 45 H 11.589670 9.337606 2.281336 10.236730 0.000000 46 H 8.334575 7.935191 4.777527 7.400663 4.298856 47 H 13.105022 11.246252 4.716264 11.429160 2.459480 48 H 10.351814 10.135782 6.332066 8.995470 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932309855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389713257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2400 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001253 -0.000001718 -0.000001406 2 9 0.000000835 -0.000001212 0.000001082 3 9 -0.000000629 0.000000886 0.000002685 4 8 -0.000000539 0.000000705 0.000000526 5 7 0.000000230 -0.000000586 0.000002505 6 7 0.000000172 -0.000000154 -0.000001460 7 7 -0.000000024 0.000000264 0.000002497 8 7 0.000000363 -0.000000616 0.000004145 9 7 -0.000000854 0.000001197 -0.000003364 10 6 0.000000001 -0.000000002 0.000000593 11 6 0.000000140 -0.000000214 -0.000000656 12 6 0.000000560 -0.000000775 0.000001202 13 6 -0.000000191 0.000000281 0.000001115 14 6 -0.000000371 0.000000549 -0.000001281 15 6 0.000000446 -0.000000616 -0.000001039 16 6 0.000000142 -0.000000362 0.000001287 17 6 -0.000000818 0.000001115 0.000001470 18 6 0.000000493 -0.000000706 -0.000001874 19 6 0.000000119 -0.000000169 0.000001836 20 6 -0.000000996 0.000001329 0.000002021 21 6 0.000000488 -0.000000806 0.000003110 22 6 0.000001120 -0.000001575 -0.000001824 23 6 -0.000000541 0.000000680 0.000002199 24 6 0.000000316 -0.000000284 -0.000002163 25 6 -0.000000342 0.000000265 0.000003726 26 6 0.000000557 -0.000000767 -0.000002770 27 6 -0.000000408 0.000000572 -0.000001924 28 6 0.000000284 -0.000000408 -0.000003004 29 6 -0.000000686 0.000000954 -0.000002224 30 6 -0.000000333 0.000000501 -0.000002837 31 6 -0.000000450 0.000000934 -0.000003173 32 1 0.000000537 -0.000000731 -0.000000564 33 1 0.000000572 -0.000000788 0.000000885 34 1 0.000000928 -0.000001345 0.000001090 35 1 -0.000000745 0.000001066 -0.000001295 36 1 -0.000000572 0.000000840 -0.000000879 37 1 -0.000000224 0.000000366 -0.000002069 38 1 -0.000000610 0.000000850 0.000001307 39 1 -0.000001151 0.000001613 0.000001337 40 1 0.000000458 -0.000000679 0.000001978 41 1 -0.000001462 0.000002003 0.000002250 42 1 0.000001060 -0.000001479 0.000003007 43 1 0.000001535 -0.000002100 -0.000002221 44 1 -0.000000557 0.000000718 0.000004197 45 1 0.000001062 -0.000001419 -0.000003038 46 1 -0.000000640 0.000000924 -0.000001436 47 1 0.000000608 -0.000000734 -0.000003548 48 1 -0.000001134 0.000001633 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004197 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000030 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= -3.68D-11 DEPred=-7.35D-11 R= 5.01D-01 Trust test= 5.01D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-8.56500077D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83967 0.16033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50220 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0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 -0.00000 0.00000 0.00000 2.65020 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.438725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633106 2.627138 2 9 0 -3.562618 -1.017898 1.751495 3 9 0 -6.953650 -0.906183 -1.480716 4 8 0 -0.769903 0.275571 -1.203620 5 7 0 -2.138756 1.986178 0.764009 6 7 0 1.556317 -1.068443 0.257634 7 7 0 -1.855265 2.696691 -0.349344 8 7 0 -3.726403 3.486120 0.631554 9 7 0 8.613579 0.928065 -1.745845 10 6 0 -1.497815 -0.216158 -0.101786 11 6 0 -0.873090 -1.582557 0.305069 12 6 0 -1.381781 0.793727 1.068052 13 6 0 -2.971743 -0.418638 -0.466324 14 6 0 -0.802273 -2.536235 -0.888875 15 6 0 0.489300 -1.405996 0.914280 16 6 0 -3.934333 -0.803312 0.467783 17 6 0 -3.417787 -0.208287 -1.772193 18 6 0 2.655892 -0.964230 1.077972 19 6 0 -5.274495 -0.973803 0.158905 20 6 0 -4.752352 -0.368200 -2.134184 21 6 0 -3.260890 2.458867 1.325313 22 6 0 2.411825 -1.233716 2.402343 23 6 0 -5.660369 -0.748566 -1.155957 24 6 0 3.943025 -0.572128 0.491622 25 6 0 -2.836160 3.584630 -0.383349 26 6 0 5.139553 -0.645099 1.221770 27 6 0 3.982857 -0.109186 -0.832853 28 6 0 6.342449 -0.258805 0.652505 29 6 0 5.180373 0.278266 -1.413959 30 6 0 6.367819 0.206419 -0.671259 31 6 0 7.605541 0.603977 -1.263525 32 1 0 -1.531101 -2.008901 1.069144 33 1 0 -0.331263 1.063733 1.198460 34 1 0 -1.765301 0.383506 2.000845 35 1 0 -0.133748 -2.135225 -1.652114 36 1 0 -1.794002 -2.674805 -1.327445 37 1 0 -0.424503 -3.511277 -0.570407 38 1 0 -0.985365 1.225237 -1.278084 39 1 0 -2.686361 0.082979 -2.517838 40 1 0 -5.988726 -1.269241 0.918731 41 1 0 -5.088813 -0.202957 -3.151956 42 1 0 -3.686970 2.035981 2.224027 43 1 0 3.095116 -1.209363 3.239907 44 1 0 -2.900669 4.328065 -1.165759 45 1 0 5.137207 -1.017607 2.241121 46 1 0 3.057386 -0.055844 -1.396120 47 1 0 7.264100 -0.319585 1.222231 48 1 0 5.204015 0.638158 -2.437619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545736 4.266734 6.301749 0.000000 5 N 4.998340 3.467994 6.048780 2.944740 0.000000 6 N 2.562173 5.332699 8.687217 3.058258 4.820860 7 N 5.869869 4.596385 6.344622 2.787404 1.350834 8 N 7.094529 4.644057 5.845437 4.734594 2.188148 9 N 9.345255 12.817096 15.677161 9.421757 11.091965 10 C 3.815809 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373359 2.395710 3.814237 12 C 3.593744 2.916355 6.358587 2.409019 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826787 14 C 3.952741 4.110524 6.391148 2.829552 4.997042 15 C 1.749197 4.155669 7.834750 2.983079 4.293728 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233197 3.618401 3.615846 2.751123 3.589416 18 C 2.536747 6.255109 9.944524 4.298702 5.638451 19 C 6.554625 2.338549 2.347869 4.869163 4.354365 20 C 7.394288 4.115347 2.358422 4.140083 4.557796 21 C 5.883929 3.515759 5.730081 4.167409 1.340777 22 C 1.712540 6.013664 10.143843 5.040269 5.810305 23 C 7.505853 3.595327 1.342716 4.996777 4.854569 24 C 3.975754 7.623692 11.078774 5.079777 6.603574 25 C 7.016606 5.125286 6.190745 3.986494 2.087547 26 C 4.702805 8.726246 12.394238 6.453822 7.752867 27 C 4.966830 8.027378 10.984630 4.782701 6.664433 28 C 6.077177 9.994717 13.481690 7.369960 8.774009 29 C 6.285542 9.388293 12.191878 5.953994 7.824970 30 C 6.759533 10.294769 13.392335 7.157882 8.808482 31 C 8.184087 11.681122 14.638914 8.382095 10.048518 32 H 2.797451 2.361092 6.092767 3.311147 4.052531 33 H 3.241719 3.883387 7.410436 2.565851 2.075255 34 H 3.293168 2.292696 6.379931 3.357240 2.058589 35 H 4.400687 4.958844 6.931882 2.533334 5.181088 36 H 4.822420 3.918319 5.456508 3.125513 5.120332 37 H 3.893458 4.632055 7.088366 3.854929 5.911120 38 H 5.145221 4.566425 6.340696 0.976644 2.465661 39 H 6.426911 4.495215 4.501535 2.331752 3.833087 40 H 6.972803 2.577337 2.611558 5.841825 5.044200 41 H 8.346996 5.199734 2.600997 4.762141 5.369351 42 H 5.780641 3.092721 5.749142 4.832917 2.128638 43 H 2.449416 6.824768 11.106480 6.073576 6.613242 44 H 7.958326 6.126000 6.627458 4.578680 3.128731 45 H 4.435366 8.713593 12.651218 6.959346 8.009009 46 H 4.893292 7.393070 10.047441 3.846432 5.986310 47 H 6.780830 10.862117 14.484282 8.413333 9.692276 48 H 7.109439 9.856219 12.292659 6.110804 8.123045 6 7 8 9 10 6 N 0.000000 7 N 5.116987 0.000000 8 N 6.985055 2.255330 0.000000 9 N 7.602954 10.708639 12.824618 0.000000 10 C 3.191128 2.945122 4.383064 10.307883 0.000000 11 C 2.483664 4.439019 5.825759 10.025286 1.556553 12 C 3.571677 2.419601 3.596770 10.384762 1.549791 13 C 4.631381 3.311417 4.125770 11.733305 1.531780 14 C 3.005303 5.365016 6.865202 10.069461 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501064 4.152137 4.297590 12.858768 2.570171 17 C 5.440751 3.592335 4.418357 12.084939 2.544919 18 C 1.375819 5.982484 7.793497 6.859209 4.382319 19 C 6.832181 5.042021 4.744565 14.146510 3.860738 20 C 6.783100 4.579555 4.853624 13.434256 3.840023 21 C 6.065257 2.199277 1.324105 12.360355 3.507250 22 C 2.314948 6.420899 7.942946 7.768044 4.753038 23 C 7.360783 5.196079 4.986781 14.384180 4.326845 24 C 2.448970 6.709142 8.678081 5.391745 5.484668 25 C 6.430848 1.323535 1.353612 11.832593 4.039360 26 C 3.734749 7.909706 9.799005 4.832229 6.781625 27 C 2.827972 6.495414 8.631535 4.832498 5.530249 28 C 4.870163 8.771613 10.742750 3.509812 7.876580 29 C 4.212081 7.515477 9.685304 3.509885 6.823814 30 C 5.063464 8.597919 10.693319 2.592093 7.897535 31 C 6.457865 9.732525 11.845296 1.163531 9.213759 32 H 3.327937 4.925423 5.933472 10.929980 2.141522 33 H 2.999048 2.717505 4.209075 9.417937 2.165549 34 H 4.022448 3.298834 3.917536 11.047868 2.202771 35 H 2.764324 5.292282 7.051371 9.268671 2.819045 36 H 4.039495 5.460166 6.747507 11.021501 2.763135 37 H 3.252191 6.374545 7.830122 10.137867 3.497058 38 H 3.752272 1.945369 4.033807 9.614928 1.929741 39 H 5.198974 3.496366 4.752023 11.357763 2.709138 40 H 7.576612 5.867037 5.273901 15.005180 4.724269 41 H 7.518786 5.168987 5.457142 13.820706 4.711580 42 H 6.402828 3.227060 2.154165 12.972697 3.908188 43 H 3.358825 7.255774 8.682406 7.738201 5.766140 44 H 7.142344 2.102566 2.149661 12.019751 4.873398 45 H 4.093846 8.330738 10.071636 5.636195 7.082023 46 H 2.452237 5.727681 7.916866 5.653465 4.738234 47 H 5.836952 9.732964 11.645748 3.491018 8.861990 48 H 4.845882 7.644075 9.863218 3.491092 7.148461 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891950 3.854836 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827969 4.486771 17 C 3.560774 3.635428 1.395885 3.611163 4.890498 18 C 3.665164 4.403785 5.861126 4.277686 2.217222 19 C 4.445706 4.370804 2.449854 4.851783 5.829126 20 C 4.740600 4.792196 2.440261 4.674857 6.151835 21 C 4.803706 2.523871 3.402000 5.991533 5.400929 22 C 3.912917 4.503588 6.154381 4.781119 2.437235 23 C 5.074265 5.062726 2.795202 5.183453 6.522002 24 C 4.924504 5.527332 6.982495 5.318021 3.578016 25 C 5.570223 3.465677 4.006422 6.469717 6.135867 26 C 6.153946 6.679944 8.288188 6.583048 4.722115 27 C 5.200568 5.762641 6.971123 5.365740 4.115717 28 C 7.344184 7.806679 9.382510 7.655690 5.970254 29 C 6.562175 7.034767 8.236545 6.632434 5.501237 30 C 7.522262 7.964072 9.362698 7.679826 6.298477 31 C 8.895427 9.286777 10.656463 8.982908 7.708679 32 H 1.094787 2.806604 2.638570 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187910 2.617947 34 H 2.745378 1.088793 2.861093 4.219335 3.076713 35 H 2.163940 4.187559 3.522355 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225319 2.418202 2.703141 3.785984 3.728872 39 H 3.745766 3.881455 2.131143 3.614358 4.907270 40 H 5.161829 5.049957 3.426965 5.636666 6.479470 41 H 5.623757 5.704729 3.426533 5.379605 7.006920 42 H 4.969320 2.862406 3.711427 6.238333 5.568112 43 H 4.949668 5.363948 7.153193 5.830701 3.498211 44 H 6.419492 4.448424 4.798484 7.183213 6.978389 45 H 6.339649 6.866894 8.569953 6.883352 4.849165 46 H 4.546817 5.147827 6.111181 4.615908 3.708899 47 H 8.285538 8.718629 10.374656 8.627669 6.868263 48 H 7.027455 7.462348 8.476192 6.967845 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620370 6.751627 0.000000 19 C 1.385823 2.786129 7.983471 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439577 4.090583 6.840109 4.147087 4.710084 22 C 6.648421 7.243109 1.373371 8.011247 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880786 7.709656 1.467740 9.232265 9.085485 25 C 4.602656 4.080856 7.279439 5.197963 4.728856 26 C 9.106533 9.076490 2.508205 10.473305 10.449349 27 C 8.053282 7.460677 2.478545 9.350385 8.835408 28 C 10.292855 10.057033 3.777479 11.649388 11.439940 29 C 9.369559 8.619363 3.758526 10.646400 9.979763 30 C 10.413996 9.856070 4.267157 11.731392 11.230697 31 C 11.753578 11.064912 5.695692 13.054042 12.426613 32 H 2.755106 3.856811 4.315359 3.989106 4.830080 33 H 4.123331 4.468718 3.612513 5.446813 5.718652 34 H 2.909212 4.161338 4.713283 4.189208 5.156161 35 H 4.551089 3.809517 4.075131 5.572788 4.968528 36 H 3.362492 2.986334 5.339818 4.149274 3.837068 37 H 4.553002 4.616685 4.323591 5.522055 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651463 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404480 1.084606 42 H 3.347710 4.591183 7.109614 3.980422 5.090101 43 H 7.567212 8.278961 2.219678 8.921796 9.548359 44 H 5.483425 4.605829 7.994880 5.958153 5.140184 45 H 9.245728 9.484176 2.740928 10.617960 10.833670 46 H 7.274406 6.487876 2.665988 8.525315 7.850753 47 H 11.234237 11.094217 4.655315 12.600596 12.476498 48 H 9.696834 8.688770 4.628169 10.915105 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711881 8.834998 0.000000 24 C 7.859922 2.536360 9.745297 0.000000 25 C 2.089800 7.649698 5.229690 8.000098 0.000000 26 C 8.956158 3.029970 11.059050 1.403609 9.169461 27 C 7.982759 3.768182 9.669798 1.403615 7.768225 28 C 10.003127 4.411596 12.148170 2.425137 10.004592 29 C 9.138575 4.951273 10.892320 2.425993 8.732640 30 C 10.088204 5.212572 12.075770 2.799652 9.808590 31 C 11.323517 6.617431 13.335116 4.228213 10.894409 32 H 4.797786 4.233792 4.856992 5.688928 5.924568 33 H 3.247338 3.775201 6.101399 4.630897 3.889929 34 H 2.645799 4.497221 5.139896 5.981303 4.132591 35 H 6.304742 4.871477 5.719487 4.864048 6.452095 36 H 5.961835 5.803193 4.323031 6.375245 6.415445 37 H 6.876152 4.697796 5.948927 5.370457 7.496864 38 H 3.671176 5.579686 5.076068 5.536372 3.129333 39 H 4.554639 7.206480 3.375042 7.309909 4.103662 40 H 4.637368 8.530629 2.164082 9.965343 5.932465 41 H 5.520194 9.390010 2.146713 9.746079 5.204367 42 H 1.080769 6.922285 4.803362 8.247442 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443363 44 H 3.135141 8.478641 5.778254 8.578751 1.081214 45 H 9.135240 2.738686 11.322551 2.164548 9.573036 46 H 7.324656 4.028952 8.748531 2.148133 7.000903 47 H 10.886039 5.076698 13.148448 3.409854 10.946965 48 H 9.440829 5.892831 11.027261 3.411061 8.806028 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810350 6.134349 8.076460 7.512710 8.386273 33 H 5.731534 4.910560 6.825365 6.149782 7.007748 34 H 7.024386 6.427590 8.244162 7.740436 8.562660 35 H 6.187680 4.660736 7.125542 5.841364 6.979667 36 H 7.661096 6.340278 8.715452 7.574300 8.680286 37 H 6.510422 5.573860 7.606953 6.818127 7.743842 38 H 6.874740 5.163540 7.721815 6.239515 7.448191 39 H 8.704004 6.881465 9.575349 7.946206 9.241389 40 H 11.149887 10.190497 12.375368 11.514555 12.545511 41 H 11.133034 9.363879 12.047855 10.426332 11.729274 42 H 9.279020 8.530680 10.407929 9.744449 10.622089 43 H 2.927626 4.311130 4.259504 5.312232 5.292659 44 H 9.750786 8.196521 10.477629 9.042440 10.155657 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322596 3.301124 0.000000 34 H 9.925594 2.578086 1.778482 0.000000 35 H 8.218931 3.061666 4.289303 4.727587 0.000000 36 H 9.955196 2.501237 4.743045 4.520133 1.775669 37 H 9.049715 2.483912 4.905946 4.855761 1.774302 38 H 8.613353 4.033232 2.566554 3.473929 3.486812 39 H 10.381136 4.310108 4.507686 4.621380 3.490808 40 H 13.895153 4.521078 6.126002 4.662602 6.452902 41 H 12.859392 5.808308 6.570000 6.159629 5.525926 42 H 11.905229 4.726796 3.641130 2.544267 6.711842 43 H 6.626691 5.172364 4.590702 5.262714 5.934194 44 H 11.147146 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842698 5.943340 7.047374 6.647505 46 H 4.597680 5.562929 4.412283 5.915295 3.817420 47 H 2.673675 8.957275 7.720341 9.090141 8.141656 48 H 2.673386 8.041523 6.636375 8.266569 6.066332 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983298 4.821819 0.000000 39 H 3.133482 4.671955 2.394813 0.000000 40 H 4.961514 6.181006 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195788 7.016026 4.496749 5.225008 4.233954 43 H 6.849212 5.674947 6.556664 8.261189 9.375906 44 H 7.091618 8.242641 3.648089 4.460359 6.723915 45 H 7.970109 6.712354 7.409524 9.223188 11.207070 46 H 5.513587 4.974472 4.242516 5.853900 9.416104 47 H 9.700367 8.515578 8.757381 10.637755 13.290272 48 H 7.821794 7.237714 6.324366 7.910290 11.839793 41 42 43 44 45 41 H 0.000000 42 H 5.989924 0.000000 43 H 10.432903 7.586894 0.000000 44 H 5.409539 4.166842 9.274829 0.000000 45 H 11.589669 9.337602 2.281333 10.236724 0.000000 46 H 8.334577 7.935209 4.777528 7.400686 4.298856 47 H 13.105021 11.246254 4.716264 11.429160 2.459480 48 H 10.351815 10.135801 6.332068 8.995496 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931683044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389086357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001223 -0.000001731 -0.000001462 2 9 0.000000825 -0.000001197 0.000001026 3 9 -0.000000661 0.000000883 0.000002683 4 8 -0.000000577 0.000000760 0.000000529 5 7 0.000000441 -0.000000609 0.000002308 6 7 0.000000165 -0.000000146 -0.000001386 7 7 -0.000000230 0.000000221 0.000002654 8 7 0.000000295 -0.000000382 0.000003988 9 7 -0.000000822 0.000001225 -0.000003375 10 6 0.000000033 0.000000006 0.000000622 11 6 0.000000183 -0.000000193 -0.000000575 12 6 0.000000520 -0.000000716 0.000001200 13 6 -0.000000169 0.000000275 0.000001081 14 6 -0.000000374 0.000000533 -0.000001264 15 6 0.000000415 -0.000000627 -0.000001050 16 6 0.000000207 -0.000000391 0.000001410 17 6 -0.000000868 0.000001115 0.000001432 18 6 0.000000520 -0.000000704 -0.000001857 19 6 0.000000088 -0.000000170 0.000001862 20 6 -0.000000982 0.000001326 0.000002033 21 6 0.000000589 -0.000000897 0.000003142 22 6 0.000001160 -0.000001555 -0.000001912 23 6 -0.000000514 0.000000712 0.000002090 24 6 0.000000276 -0.000000291 -0.000002184 25 6 -0.000000251 0.000000177 0.000003747 26 6 0.000000554 -0.000000771 -0.000002813 27 6 -0.000000397 0.000000572 -0.000001873 28 6 0.000000289 -0.000000434 -0.000002965 29 6 -0.000000757 0.000000967 -0.000002239 30 6 -0.000000340 0.000000488 -0.000002800 31 6 -0.000000469 0.000000917 -0.000003169 32 1 0.000000533 -0.000000727 -0.000000581 33 1 0.000000539 -0.000000794 0.000000886 34 1 0.000000922 -0.000001356 0.000001102 35 1 -0.000000733 0.000001072 -0.000001315 36 1 -0.000000585 0.000000838 -0.000000889 37 1 -0.000000224 0.000000358 -0.000002075 38 1 -0.000000587 0.000000822 0.000001288 39 1 -0.000001152 0.000001599 0.000001353 40 1 0.000000448 -0.000000679 0.000001998 41 1 -0.000001453 0.000001995 0.000002275 42 1 0.000001007 -0.000001520 0.000003114 43 1 0.000001543 -0.000002100 -0.000002208 44 1 -0.000000572 0.000000714 0.000004215 45 1 0.000001071 -0.000001435 -0.000003045 46 1 -0.000000617 0.000000940 -0.000001431 47 1 0.000000606 -0.000000741 -0.000003573 48 1 -0.000001120 0.000001652 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000022 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -4.37D-11 DEPred=-2.44D-12 R= 1.79D+01 Trust test= 1.79D+01 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.36893826D-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= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00296 D86 -3.12642 0.00000 0.00000 0.00001 0.00001 -3.12641 D87 3.13050 -0.00000 0.00000 -0.00001 -0.00001 3.13050 D88 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96772 0.00000 0.00000 0.00004 0.00004 -2.96768 D90 0.17591 0.00000 0.00000 0.00004 0.00004 0.17596 D91 0.18845 0.00000 0.00000 0.00005 0.00005 0.18849 D92 -2.95111 0.00000 0.00000 0.00005 0.00005 -2.95106 D93 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13171 D102 0.02246 0.00000 0.00000 0.00001 0.00001 0.02247 D103 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-9.736039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633152 2.627134 2 9 0 -3.562612 -1.017874 1.751509 3 9 0 -6.953665 -0.906167 -1.480679 4 8 0 -0.769906 0.275531 -1.203646 5 7 0 -2.138724 1.986178 0.763973 6 7 0 1.556308 -1.068451 0.257637 7 7 0 -1.855238 2.696672 -0.349394 8 7 0 -3.726343 3.486151 0.631524 9 7 0 8.613551 0.928154 -1.745812 10 6 0 -1.497812 -0.216176 -0.101798 11 6 0 -0.873097 -1.582575 0.305070 12 6 0 -1.381762 0.793723 1.068026 13 6 0 -2.971746 -0.418648 -0.466323 14 6 0 -0.802286 -2.536266 -0.888864 15 6 0 0.489293 -1.406017 0.914281 16 6 0 -3.934333 -0.803300 0.467797 17 6 0 -3.417797 -0.208311 -1.772191 18 6 0 2.655885 -0.964249 1.077972 19 6 0 -5.274498 -0.973782 0.158930 20 6 0 -4.752367 -0.368216 -2.134171 21 6 0 -3.260840 2.458897 1.325289 22 6 0 2.411823 -1.233754 2.402340 23 6 0 -5.660380 -0.748559 -1.155932 24 6 0 3.943014 -0.572128 0.491627 25 6 0 -2.836116 3.584629 -0.383395 26 6 0 5.139550 -0.645154 1.221756 27 6 0 3.982833 -0.109112 -0.832823 28 6 0 6.342443 -0.258839 0.652499 29 6 0 5.180346 0.278362 -1.413921 30 6 0 6.367800 0.206463 -0.671239 31 6 0 7.605518 0.604044 -1.263498 32 1 0 -1.531111 -2.008907 1.069150 33 1 0 -0.331239 1.063718 1.198426 34 1 0 -1.765283 0.383516 2.000824 35 1 0 -0.133754 -2.135270 -1.652105 36 1 0 -1.794015 -2.674832 -1.327435 37 1 0 -0.424526 -3.511309 -0.570383 38 1 0 -0.985360 1.225198 -1.278119 39 1 0 -2.686373 0.082937 -2.517845 40 1 0 -5.988727 -1.269203 0.918766 41 1 0 -5.088834 -0.202983 -3.151942 42 1 0 -3.686914 2.036034 2.224015 43 1 0 3.095117 -1.209408 3.239902 44 1 0 -2.900623 4.328055 -1.165815 45 1 0 5.137213 -1.017724 2.241084 46 1 0 3.057356 -0.055729 -1.396075 47 1 0 7.264100 -0.319661 1.222209 48 1 0 5.203978 0.638313 -2.437560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686017 0.000000 4 O 4.545757 4.266737 6.301748 0.000000 5 N 4.998366 3.467998 6.048783 2.944741 0.000000 6 N 2.562173 5.332687 8.687216 3.058252 4.820830 7 N 5.869899 4.596387 6.344621 2.787403 1.350834 8 N 7.094553 4.644073 5.845465 4.734601 2.188149 9 N 9.345253 12.817068 15.677157 9.421738 11.091883 10 C 3.815823 2.888055 5.669544 1.409146 2.451672 11 C 2.840292 3.105569 6.373361 2.395711 3.814237 12 C 3.593769 2.916357 6.358587 2.409021 1.444781 13 C 4.998347 2.372124 4.137907 2.423557 2.826790 14 C 3.952728 4.110533 6.391161 2.829547 4.997043 15 C 1.749196 4.155664 7.834750 2.983086 4.293723 16 C 5.234938 1.353564 3.594927 3.737806 3.330634 17 C 6.233205 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255096 9.944522 4.298706 5.638430 19 C 6.554623 2.338548 2.347869 4.869163 4.354368 20 C 7.394293 4.115347 2.358422 4.140083 4.557799 21 C 5.883951 3.515774 5.730102 4.167415 1.340777 22 C 1.712541 6.013656 10.143841 5.040285 5.810310 23 C 7.505853 3.595327 1.342716 4.996776 4.854573 24 C 3.975753 7.623675 11.078772 5.079773 6.603533 25 C 7.016634 5.125295 6.190758 3.986498 2.087547 26 C 4.702805 8.726235 12.394238 6.453829 7.752855 27 C 4.966828 8.027350 10.984626 4.782676 6.664343 28 C 6.077176 9.994702 13.481690 7.369961 8.773980 29 C 6.285540 9.388263 12.191874 5.953967 7.824873 30 C 6.759531 10.294746 13.392333 7.157868 8.808415 31 C 8.184085 11.681096 14.638911 8.382078 10.048443 32 H 2.797447 2.361093 6.092763 3.311146 4.052534 33 H 3.241749 3.883387 7.410437 2.565856 2.075255 34 H 3.293190 2.292694 6.379926 3.357240 2.058588 35 H 4.400674 4.958853 6.931902 2.533331 5.181088 36 H 4.822411 3.918334 5.456524 3.125502 5.120335 37 H 3.893436 4.632060 7.088375 3.854927 5.911120 38 H 5.145246 4.566426 6.340695 0.976645 2.465660 39 H 6.426921 4.495215 4.501535 2.331750 3.833089 40 H 6.972798 2.577337 2.611557 5.841826 5.044203 41 H 8.347001 5.199735 2.600997 4.762140 5.369354 42 H 5.780660 3.092744 5.749171 4.832925 2.128638 43 H 2.449418 6.824760 11.106478 6.073595 6.613251 44 H 7.958355 6.126008 6.627471 4.578683 3.128731 45 H 4.435366 8.713589 12.651217 6.959363 8.009029 46 H 4.893290 7.393036 10.047435 3.846388 5.986188 47 H 6.780829 10.862106 14.484283 8.413340 9.692264 48 H 7.109436 9.856184 12.292653 6.110765 8.122920 6 7 8 9 10 6 N 0.000000 7 N 5.116960 0.000000 8 N 6.985026 2.255330 0.000000 9 N 7.602955 10.708557 12.824511 0.000000 10 C 3.191115 2.945122 4.383074 10.307859 0.000000 11 C 2.483664 4.439018 5.825768 10.025287 1.556553 12 C 3.571649 2.419602 3.596772 10.384702 1.549791 13 C 4.631375 3.311417 4.125790 11.733289 1.531781 14 C 3.005314 5.365014 6.865217 10.069486 2.546772 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501056 4.152138 4.297611 12.858749 2.570173 17 C 5.440751 3.592335 4.418381 12.084933 2.544920 18 C 1.375819 5.982469 7.793472 6.859208 4.382313 19 C 6.832176 5.042021 4.744590 14.146496 3.860739 20 C 6.783101 4.579555 4.853652 13.434254 3.840024 21 C 6.065227 2.199277 1.324105 12.360259 3.507259 22 C 2.314948 6.420911 7.942945 7.768040 4.753044 23 C 7.360781 5.196078 4.986809 14.384173 4.326846 24 C 2.448970 6.709106 8.678032 5.391743 5.484656 25 C 6.430821 1.323535 1.353611 11.832494 4.039366 26 C 3.734746 7.909701 9.798985 4.832229 6.781622 27 C 2.827977 6.495321 8.631432 4.832497 5.530220 28 C 4.870161 8.771590 10.742711 3.509812 7.876572 29 C 4.212085 7.515376 9.685187 3.509884 6.823784 30 C 5.063464 8.597853 10.693235 2.592093 7.897515 31 C 6.457866 9.732450 11.845198 1.163531 9.213736 32 H 3.327937 4.925424 5.933484 10.929982 2.141521 33 H 2.999011 2.717509 4.209072 9.417866 2.165550 34 H 4.022422 3.298835 3.917536 11.047811 2.202769 35 H 2.764331 5.292280 7.051385 9.268695 2.819047 36 H 4.039502 5.460162 6.747527 11.021524 2.763134 37 H 3.252211 6.374543 7.830135 10.137914 3.497058 38 H 3.752259 1.945367 4.033811 9.614888 1.929741 39 H 5.198974 3.496366 4.752044 11.357760 2.709137 40 H 7.576606 5.867037 5.273925 15.005162 4.724271 41 H 7.518789 5.168986 5.457170 13.820711 4.711581 42 H 6.402800 3.227060 2.154164 12.972601 3.908200 43 H 3.358825 7.255792 8.682409 7.738194 5.766148 44 H 7.142319 2.102566 2.149661 12.019648 4.873402 45 H 4.093839 8.330767 10.071653 5.636197 7.082029 46 H 2.452246 5.727550 7.916732 5.653463 4.738191 47 H 5.836949 9.732961 11.645727 3.491019 8.861987 48 H 4.845887 7.643939 9.863067 3.491091 7.148422 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060948 0.000000 15 C 1.502804 2.891944 3.854835 2.489372 0.000000 16 C 3.163055 3.070241 1.395390 3.827979 4.486768 17 C 3.560774 3.635429 1.395885 3.611169 4.890500 18 C 3.665163 4.403765 5.861122 4.277689 2.217222 19 C 4.445708 4.370804 2.449854 4.851795 5.829123 20 C 4.740601 4.792196 2.440261 4.674867 6.151837 21 C 4.803713 2.523871 3.402017 5.991546 5.400925 22 C 3.912917 4.503592 6.154384 4.781114 2.437235 23 C 5.074267 5.062726 2.795202 5.183464 6.522002 24 C 4.924504 5.527298 6.982487 5.318032 3.578016 25 C 5.570227 3.465679 4.006433 6.469723 6.135867 26 C 6.153942 6.679933 8.288186 6.583041 4.722112 27 C 5.200572 5.762570 6.971104 5.365778 4.115720 28 C 7.344182 7.806656 9.382505 7.655692 5.970252 29 C 6.562179 7.034693 8.236526 6.632473 5.501239 30 C 7.522263 7.964021 9.362685 7.679847 6.298477 31 C 8.895428 9.286721 10.656449 8.982932 7.708679 32 H 1.094787 2.806607 2.638566 2.154788 2.114117 33 H 2.845094 1.092474 3.455585 4.187905 2.617939 34 H 2.745376 1.088794 2.861090 4.219335 3.076706 35 H 2.163939 4.187557 3.522366 1.090994 2.739769 36 H 2.169375 4.235452 2.686806 1.093193 3.442191 37 H 2.165098 4.704676 4.007955 1.093087 2.733413 38 H 3.225319 2.418202 2.703141 3.785981 3.728876 39 H 3.745764 3.881455 2.131142 3.614359 4.907273 40 H 5.161831 5.049958 3.426965 5.636679 6.479467 41 H 5.623758 5.704730 3.426533 5.379613 7.006923 42 H 4.969330 2.862408 3.711448 6.238351 5.568108 43 H 4.949668 5.363955 7.153197 5.830695 3.498211 44 H 6.419495 4.448425 4.798494 7.183218 6.978389 45 H 6.339640 6.866909 8.569956 6.883327 4.849158 46 H 4.546825 5.147730 6.111155 4.615968 3.708905 47 H 8.285535 8.718619 10.374656 8.627662 6.868260 48 H 7.027461 7.462255 8.476167 6.967899 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620362 6.751628 0.000000 19 C 1.385823 2.786129 7.983464 0.000000 20 C 2.762013 1.392004 8.096624 2.428507 0.000000 21 C 3.439596 4.090601 6.840082 4.147108 4.710105 22 C 6.648417 7.243115 1.373371 8.011243 8.523773 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880775 7.709655 1.467741 9.232256 9.085486 25 C 4.602666 4.080870 7.279420 5.197975 4.728870 26 C 9.106527 9.076494 2.508205 10.473300 10.449353 27 C 8.053262 7.460669 2.478545 9.350370 8.835404 28 C 10.292846 10.057035 3.777478 11.649381 11.439943 29 C 9.369537 8.619354 3.758526 10.646384 9.979760 30 C 10.413980 9.856067 4.267156 11.731380 11.230697 31 C 11.753560 11.064907 5.695691 13.054029 12.426612 32 H 2.755103 3.856806 4.315358 3.989102 4.830075 33 H 4.123331 4.468720 3.612488 5.446813 5.718654 34 H 2.909207 4.161335 4.713263 4.189204 5.156157 35 H 4.551102 3.809532 4.075132 5.572805 4.968547 36 H 3.362507 2.986336 5.339821 4.149291 3.837076 37 H 4.553007 4.616688 4.323600 5.522062 5.572672 38 H 3.982396 2.866323 4.858344 5.029646 4.178772 39 H 3.355127 1.084346 6.524279 3.870423 2.149204 40 H 2.154292 3.869938 8.651454 1.083857 3.414789 41 H 3.846527 2.167050 8.857335 3.404480 1.084606 42 H 3.347736 4.591206 7.109585 3.980451 5.090127 43 H 7.567209 8.278969 2.219677 8.921791 9.548365 44 H 5.483435 4.605842 7.994863 5.958164 5.140198 45 H 9.245727 9.484183 2.740926 10.617958 10.833675 46 H 7.274380 6.487862 2.665989 8.525296 7.850746 47 H 11.234232 11.094222 4.655314 12.600591 12.476503 48 H 9.696808 8.688757 4.628170 10.915085 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711902 8.834997 0.000000 24 C 7.859874 2.536360 9.745294 0.000000 25 C 2.089800 7.649706 5.229703 8.000057 0.000000 26 C 8.956138 3.029971 11.059050 1.403609 9.169451 27 C 7.982663 3.768178 9.669790 1.403615 7.768125 28 C 10.003088 4.411596 12.148169 2.425136 10.004562 29 C 9.138469 4.951269 10.892312 2.425992 8.732528 30 C 10.088126 5.212568 12.075765 2.799651 9.808513 31 C 11.323429 6.617427 13.335110 4.228212 10.894319 32 H 4.797796 4.233791 4.856988 5.688929 5.924574 33 H 3.247334 3.775206 6.101400 4.630854 3.889930 34 H 2.645798 4.497221 5.139891 5.981270 4.132591 35 H 6.304753 4.871470 5.719506 4.864056 6.452103 36 H 5.961853 5.803189 4.323045 6.375253 6.415453 37 H 6.876162 4.697788 5.948935 5.370480 7.496870 38 H 3.671179 5.579703 5.076067 5.536358 3.129336 39 H 4.554654 7.206490 3.375042 7.309912 4.103674 40 H 4.637387 8.530621 2.164082 9.965333 5.932475 41 H 5.520215 9.390016 2.146713 9.746084 5.204382 42 H 1.080769 6.922276 4.803391 8.247393 3.149698 43 H 7.584220 1.081200 9.807877 2.945857 8.443376 44 H 3.135141 8.478652 5.778267 8.578711 1.081214 45 H 9.135254 2.738690 11.322552 2.164547 9.573062 46 H 7.324532 4.028947 8.748520 2.148134 7.000767 47 H 10.886017 5.076699 13.148448 3.409854 10.946955 48 H 9.440694 5.892826 11.027251 3.411061 8.805878 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385728 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810347 6.134353 8.076458 7.512715 8.386275 33 H 5.731520 4.910471 6.825337 6.149692 7.007686 34 H 7.024374 6.427524 8.244138 7.740368 8.562611 35 H 6.187670 4.660776 7.125540 5.841405 6.979686 36 H 7.661089 6.340310 8.715452 7.574334 8.680304 37 H 6.510419 5.573924 7.606962 6.818192 7.743881 38 H 6.874745 5.163489 7.721810 6.239460 7.448160 39 H 8.704011 6.881460 9.575354 7.946200 9.241389 40 H 11.149879 10.190480 12.375358 11.514538 12.545496 41 H 11.133041 9.363881 12.047862 10.426335 11.729280 42 H 9.278996 8.530588 10.407887 9.744346 10.622010 43 H 2.927628 4.311122 4.259503 5.312223 5.292653 44 H 9.750778 8.196420 10.477601 9.042323 10.155579 45 H 1.085285 3.406915 2.133563 3.878243 3.390369 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322529 3.301125 0.000000 34 H 9.925540 2.578089 1.778482 0.000000 35 H 8.218954 3.061666 4.289295 4.727585 0.000000 36 H 9.955217 2.501239 4.743041 4.520136 1.775669 37 H 9.049759 2.483910 4.905941 4.855759 1.774303 38 H 8.613317 4.033231 2.566559 3.473929 3.486810 39 H 10.381135 4.310101 4.507688 4.621377 3.490818 40 H 13.895137 4.521076 6.126002 4.662597 6.452918 41 H 12.859397 5.808303 6.570003 6.159625 5.525945 42 H 11.905140 4.726812 3.641124 2.544267 6.711857 43 H 6.626684 5.172363 4.590713 5.262718 5.934186 44 H 11.147053 6.857676 4.779881 5.184206 7.047454 45 H 4.583095 6.842690 5.943358 7.047386 6.647475 46 H 4.597680 5.562937 4.412163 5.915210 3.817490 47 H 2.673675 8.957272 7.720330 9.090130 8.141644 48 H 2.673386 8.041530 6.636264 8.266485 6.066391 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983289 4.821817 0.000000 39 H 3.133475 4.671955 2.394812 0.000000 40 H 4.961534 6.181015 6.006831 4.954202 0.000000 41 H 4.504964 6.274172 4.731745 2.501130 4.303173 42 H 6.195815 7.016042 4.496754 5.225027 4.233983 43 H 6.849207 5.674937 6.556685 8.261200 9.375899 44 H 7.091624 8.242646 3.648090 4.460372 6.723925 45 H 7.970085 6.712321 7.409547 9.223197 11.207065 46 H 5.513639 4.974565 4.242433 5.853889 9.416084 47 H 9.700359 8.515573 8.757387 10.637763 13.290265 48 H 7.821842 7.237801 6.324290 7.910280 11.839772 41 42 43 44 45 41 H 0.000000 42 H 5.989950 0.000000 43 H 10.432910 7.586887 0.000000 44 H 5.409554 4.166841 9.274844 0.000000 45 H 11.589675 9.337609 2.281345 10.236753 0.000000 46 H 8.334577 7.935093 4.777519 7.400547 4.298857 47 H 13.105030 11.246227 4.716265 11.429152 2.459481 48 H 10.351817 10.135673 6.332057 8.995337 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628067 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934421695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391825718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3474 810. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001474 -0.000001726 -0.000001068 2 9 0.000000942 -0.000001173 0.000001008 3 9 -0.000000781 0.000000896 0.000002601 4 8 -0.000000596 0.000000908 0.000000798 5 7 -0.000000236 -0.000000174 0.000002500 6 7 0.000000125 -0.000000315 -0.000001482 7 7 0.000000049 0.000000055 0.000002598 8 7 0.000000043 -0.000000972 0.000004354 9 7 -0.000000881 0.000001136 -0.000003304 10 6 -0.000000378 0.000000189 0.000000358 11 6 0.000000093 -0.000000458 -0.000000673 12 6 0.000000349 -0.000000869 0.000001086 13 6 -0.000000405 0.000000156 0.000001516 14 6 -0.000000405 0.000000761 -0.000001184 15 6 0.000000504 -0.000000472 -0.000001496 16 6 0.000000548 -0.000000172 0.000000754 17 6 -0.000000512 0.000001105 0.000001848 18 6 0.000000735 -0.000000533 -0.000001714 19 6 0.000000072 -0.000000172 0.000001786 20 6 -0.000000863 0.000001393 0.000001810 21 6 0.000000703 -0.000000814 0.000003214 22 6 0.000000995 -0.000001573 -0.000001998 23 6 -0.000000628 0.000000523 0.000002590 24 6 0.000000106 -0.000000338 -0.000002233 25 6 0.000000208 0.000000298 0.000003467 26 6 0.000000308 -0.000000765 -0.000002804 27 6 -0.000000390 0.000000404 -0.000001515 28 6 0.000000442 -0.000000278 -0.000003246 29 6 -0.000000664 0.000001009 -0.000002369 30 6 -0.000000454 0.000000338 -0.000002553 31 6 -0.000000184 0.000001096 -0.000003372 32 1 0.000000498 -0.000000753 -0.000000555 33 1 0.000000629 -0.000000823 0.000000835 34 1 0.000001023 -0.000001253 0.000001130 35 1 -0.000000770 0.000001023 -0.000001285 36 1 -0.000000575 0.000000828 -0.000000904 37 1 -0.000000190 0.000000293 -0.000002086 38 1 -0.000000555 0.000000760 0.000001230 39 1 -0.000001247 0.000001627 0.000001253 40 1 0.000000465 -0.000000669 0.000001942 41 1 -0.000001464 0.000002008 0.000002237 42 1 0.000001122 -0.000001534 0.000002949 43 1 0.000001442 -0.000002138 -0.000002206 44 1 -0.000000607 0.000000764 0.000004191 45 1 0.000001090 -0.000001386 -0.000003033 46 1 -0.000000694 0.000000910 -0.000001460 47 1 0.000000589 -0.000000711 -0.000003586 48 1 -0.000001074 0.000001590 -0.000001930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004354 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000650 RMS 0.000000109 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= 4.37D-11 DEPred=-9.74D-12 R=-4.48D+00 Trust test=-4.48D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.54931763D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20115 0.79885 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65020 0.00000 -0.00000 0.00000 0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 0.00000 -0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 -0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 -0.00000 0.00000 1.88358 A21 1.91744 -0.00000 -0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 -0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 -0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 -0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 -0.00000 0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 0.00000 -0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 -0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 -0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 -0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 -0.00000 0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 -0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 0.00000 0.00000 -0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 0.00000 -0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 -0.00000 -0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 -0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 0.00000 2.08284 A65 2.07581 -0.00000 -0.00000 0.00000 -0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 0.00000 -0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A71 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 -0.00000 0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 -0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 0.00000 2.08933 A76 2.10127 0.00000 -0.00000 0.00000 -0.00000 2.10127 A77 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 -0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 0.00000 0.00000 -0.00000 0.00000 3.12621 D5 -2.85307 0.00000 -0.00000 0.00000 -0.00000 -2.85307 D6 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-0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.618709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633114 2.627138 2 9 0 -3.562617 -1.017893 1.751498 3 9 0 -6.953653 -0.906181 -1.480709 4 8 0 -0.769904 0.275563 -1.203625 5 7 0 -2.138751 1.986178 0.764002 6 7 0 1.556316 -1.068444 0.257635 7 7 0 -1.855260 2.696688 -0.349354 8 7 0 -3.726392 3.486125 0.631548 9 7 0 8.613574 0.928082 -1.745839 10 6 0 -1.497814 -0.216161 -0.101788 11 6 0 -0.873092 -1.582561 0.305069 12 6 0 -1.381778 0.793727 1.068047 13 6 0 -2.971743 -0.418640 -0.466324 14 6 0 -0.802276 -2.536240 -0.888873 15 6 0 0.489298 -1.406000 0.914280 16 6 0 -3.934333 -0.803309 0.467786 17 6 0 -3.417789 -0.208292 -1.772192 18 6 0 2.655891 -0.964233 1.077972 19 6 0 -5.274495 -0.973799 0.158910 20 6 0 -4.752355 -0.368204 -2.134181 21 6 0 -3.260881 2.458872 1.325309 22 6 0 2.411825 -1.233722 2.402342 23 6 0 -5.660371 -0.748565 -1.155952 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836152 3.584629 -0.383358 26 6 0 5.139553 -0.645111 1.221767 27 6 0 3.982852 -0.109171 -0.832847 28 6 0 6.342448 -0.258813 0.652504 29 6 0 5.180368 0.278286 -1.413952 30 6 0 6.367816 0.206427 -0.671255 31 6 0 7.605538 0.603989 -1.263520 32 1 0 -1.531102 -2.008902 1.069146 33 1 0 -0.331259 1.063731 1.198453 34 1 0 -1.765298 0.383508 2.000841 35 1 0 -0.133749 -2.135234 -1.652113 36 1 0 -1.794005 -2.674810 -1.327443 37 1 0 -0.424507 -3.511283 -0.570402 38 1 0 -0.985364 1.225230 -1.278091 39 1 0 -2.686363 0.082970 -2.517839 40 1 0 -5.988726 -1.269234 0.918738 41 1 0 -5.088817 -0.202963 -3.151953 42 1 0 -3.686960 2.035991 2.224024 43 1 0 3.095116 -1.209370 3.239906 44 1 0 -2.900661 4.328063 -1.165770 45 1 0 5.137209 -1.017632 2.241113 46 1 0 3.057380 -0.055820 -1.396111 47 1 0 7.264100 -0.319602 1.222227 48 1 0 5.204008 0.638190 -2.437607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545740 4.266735 6.301749 0.000000 5 N 4.998345 3.467994 6.048780 2.944741 0.000000 6 N 2.562173 5.332697 8.687217 3.058257 4.820855 7 N 5.869874 4.596385 6.344622 2.787404 1.350834 8 N 7.094534 4.644060 5.845442 4.734595 2.188148 9 N 9.345255 12.817091 15.677161 9.421754 11.091950 10 C 3.815812 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593749 2.916356 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952739 4.110526 6.391151 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983080 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330631 17 C 6.233198 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255106 9.944523 4.298703 5.638448 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883933 3.515761 5.730085 4.167410 1.340777 22 C 1.712540 6.013663 10.143842 5.040272 5.810306 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623689 11.078774 5.079777 6.603567 25 C 7.016611 5.125287 6.190748 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453824 7.752866 27 C 4.966829 8.027373 10.984629 4.782697 6.664415 28 C 6.077177 9.994714 13.481691 7.369961 8.774004 29 C 6.285542 9.388287 12.191877 5.953989 7.824952 30 C 6.759533 10.294765 13.392335 7.157880 8.808470 31 C 8.184087 11.681118 14.638914 8.382093 10.048505 32 H 2.797450 2.361092 6.092767 3.311147 4.052532 33 H 3.241725 3.883387 7.410436 2.565852 2.075255 34 H 3.293172 2.292695 6.379930 3.357240 2.058589 35 H 4.400684 4.958846 6.931885 2.533333 5.181088 36 H 4.822419 3.918322 5.456511 3.125511 5.120332 37 H 3.893454 4.632057 7.088368 3.854929 5.911120 38 H 5.145225 4.566425 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833087 40 H 6.972802 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780644 3.092725 5.749147 4.832918 2.128638 43 H 2.449417 6.824766 11.106479 6.073580 6.613243 44 H 7.958331 6.126001 6.627461 4.578680 3.128731 45 H 4.435366 8.713592 12.651218 6.959350 8.009015 46 H 4.893292 7.393064 10.047440 3.846423 5.986286 47 H 6.780830 10.862115 14.484282 8.413335 9.692275 48 H 7.109438 9.856212 12.292658 6.110797 8.123021 6 7 8 9 10 6 N 0.000000 7 N 5.116982 0.000000 8 N 6.985050 2.255330 0.000000 9 N 7.602954 10.708624 12.824599 0.000000 10 C 3.191125 2.945122 4.383066 10.307879 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571672 2.419601 3.596771 10.384752 1.549791 13 C 4.631380 3.311417 4.125774 11.733303 1.531780 14 C 3.005305 5.365016 6.865204 10.069466 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152137 4.297593 12.858765 2.570172 17 C 5.440751 3.592335 4.418362 12.084938 2.544919 18 C 1.375819 5.982482 7.793492 6.859209 4.382318 19 C 6.832180 5.042021 4.744570 14.146508 3.860738 20 C 6.783100 4.579556 4.853629 13.434256 3.840023 21 C 6.065251 2.199277 1.324105 12.360338 3.507252 22 C 2.314948 6.420901 7.942945 7.768043 4.753039 23 C 7.360782 5.196079 4.986786 14.384179 4.326846 24 C 2.448970 6.709135 8.678072 5.391745 5.484666 25 C 6.430843 1.323535 1.353612 11.832575 4.039361 26 C 3.734749 7.909706 9.799002 4.832230 6.781625 27 C 2.827973 6.495396 8.631515 4.832498 5.530244 28 C 4.870163 8.771609 10.742744 3.509812 7.876579 29 C 4.212082 7.515457 9.685282 3.509885 6.823809 30 C 5.063464 8.597907 10.693304 2.592093 7.897532 31 C 6.457866 9.732512 11.845279 1.163531 9.213755 32 H 3.327937 4.925424 5.933475 10.929981 2.141521 33 H 2.999041 2.717505 4.209074 9.417924 2.165549 34 H 4.022443 3.298834 3.917536 11.047857 2.202771 35 H 2.764325 5.292282 7.051373 9.268676 2.819046 36 H 4.039497 5.460165 6.747510 11.021506 2.763135 37 H 3.252194 6.374545 7.830125 10.137876 3.497058 38 H 3.752270 1.945369 4.033807 9.614921 1.929741 39 H 5.198974 3.496367 4.752027 11.357763 2.709138 40 H 7.576611 5.867037 5.273905 15.005177 4.724270 41 H 7.518786 5.168987 5.457147 13.820708 4.711580 42 H 6.402823 3.227060 2.154165 12.972680 3.908190 43 H 3.358825 7.255777 8.682407 7.738200 5.766142 44 H 7.142340 2.102566 2.149661 12.019732 4.873399 45 H 4.093844 8.330745 10.071641 5.636196 7.082024 46 H 2.452239 5.727655 7.916839 5.653465 4.738225 47 H 5.836952 9.732965 11.645746 3.491018 8.861990 48 H 4.845883 7.644049 9.863189 3.491092 7.148453 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070241 1.395389 3.827971 4.486771 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403781 5.861125 4.277686 2.217222 19 C 4.445707 4.370804 2.449854 4.851785 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402003 5.991535 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527326 6.982494 5.318023 3.578016 25 C 5.570224 3.465677 4.006424 6.469718 6.135867 26 C 6.153945 6.679943 8.288188 6.583046 4.722114 27 C 5.200569 5.762627 6.971119 5.365748 4.115718 28 C 7.344184 7.806676 9.382509 7.655690 5.970253 29 C 6.562176 7.034753 8.236542 6.632442 5.501237 30 C 7.522262 7.964063 9.362696 7.679830 6.298477 31 C 8.895427 9.286767 10.656461 8.982913 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076712 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881455 2.131143 3.614358 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479470 41 H 5.623757 5.704729 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711431 6.238336 5.568111 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339647 6.866898 8.569954 6.883346 4.849163 46 H 4.546819 5.147808 6.111176 4.615920 3.708900 47 H 8.285538 8.718628 10.374657 8.627667 6.868262 48 H 7.027456 7.462330 8.476187 6.967856 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090586 6.840104 4.147091 4.710088 22 C 6.648420 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709656 1.467740 9.232263 9.085485 25 C 4.602657 4.080859 7.279435 5.197965 4.728859 26 C 9.106532 9.076491 2.508205 10.473304 10.449350 27 C 8.053279 7.460675 2.478545 9.350382 8.835407 28 C 10.292854 10.057034 3.777479 11.649387 11.439941 29 C 9.369555 8.619361 3.758526 10.646397 9.979763 30 C 10.413993 9.856070 4.267157 11.731390 11.230697 31 C 11.753575 11.064912 5.695692 13.054040 12.426614 32 H 2.755106 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612508 5.446813 5.718652 34 H 2.909211 4.161338 4.713280 4.189208 5.156161 35 H 4.551091 3.809519 4.075131 5.572791 4.968531 36 H 3.362494 2.986334 5.339819 4.149277 3.837069 37 H 4.553003 4.616685 4.323593 5.522056 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347714 4.591187 7.109609 3.980427 5.090105 43 H 7.567212 8.278962 2.219678 8.921795 9.548360 44 H 5.483427 4.605832 7.994877 5.958155 5.140187 45 H 9.245728 9.484178 2.740928 10.617960 10.833671 46 H 7.274401 6.487873 2.665989 8.525311 7.850752 47 H 11.234236 11.094219 4.655314 12.600595 12.476500 48 H 9.696830 8.688768 4.628169 10.915101 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859913 2.536360 9.745297 0.000000 25 C 2.089800 7.649700 5.229693 8.000090 0.000000 26 C 8.956155 3.029970 11.059050 1.403609 9.169460 27 C 7.982741 3.768181 9.669797 1.403615 7.768206 28 C 10.003120 4.411596 12.148170 2.425137 10.004587 29 C 9.138555 4.951272 10.892318 2.425992 8.732619 30 C 10.088190 5.212571 12.075770 2.799652 9.808576 31 C 11.323501 6.617430 13.335115 4.228214 10.894392 32 H 4.797788 4.233792 4.856992 5.688928 5.924569 33 H 3.247337 3.775202 6.101400 4.630889 3.889929 34 H 2.645799 4.497220 5.139895 5.981297 4.132591 35 H 6.304744 4.871475 5.719490 4.864049 6.452097 36 H 5.961838 5.803192 4.323033 6.375246 6.415447 37 H 6.876154 4.697795 5.948928 5.370461 7.496865 38 H 3.671177 5.579689 5.076068 5.536370 3.129334 39 H 4.554642 7.206482 3.375042 7.309910 4.103665 40 H 4.637371 8.530627 2.164082 9.965341 5.932467 41 H 5.520198 9.390011 2.146713 9.746080 5.204371 42 H 1.080769 6.922283 4.803367 8.247433 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443365 44 H 3.135141 8.478643 5.778257 8.578744 1.081214 45 H 9.135245 2.738687 11.322551 2.164548 9.573042 46 H 7.324632 4.028951 8.748529 2.148133 7.000876 47 H 10.886036 5.076698 13.148448 3.409854 10.946964 48 H 9.440803 5.892830 11.027259 3.411061 8.805999 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512711 8.386274 33 H 5.731532 4.910543 6.825361 6.149765 7.007737 34 H 7.024384 6.427577 8.244158 7.740423 8.562651 35 H 6.187678 4.660744 7.125542 5.841373 6.979671 36 H 7.661094 6.340284 8.715452 7.574307 8.680290 37 H 6.510421 5.573873 7.606954 6.818140 7.743849 38 H 6.874741 5.163530 7.721814 6.239504 7.448186 39 H 8.704005 6.881464 9.575350 7.946205 9.241389 40 H 11.149885 10.190494 12.375366 11.514552 12.545508 41 H 11.133035 9.363879 12.047857 10.426333 11.729276 42 H 9.279017 8.530662 10.407922 9.744429 10.622075 43 H 2.927626 4.311128 4.259504 5.312230 5.292658 44 H 9.750786 8.196502 10.477625 9.042418 10.155643 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322584 3.301124 0.000000 34 H 9.925584 2.578087 1.778482 0.000000 35 H 8.218936 3.061666 4.289302 4.727587 0.000000 36 H 9.955200 2.501237 4.743044 4.520134 1.775669 37 H 9.049724 2.483912 4.905945 4.855760 1.774302 38 H 8.613347 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310106 4.507686 4.621380 3.490809 40 H 13.895151 4.521077 6.126002 4.662601 6.452905 41 H 12.859394 5.808307 6.570001 6.159628 5.525929 42 H 11.905213 4.726799 3.641129 2.544267 6.711844 43 H 6.626690 5.172364 4.590704 5.262715 5.934192 44 H 11.147129 6.857673 4.779879 5.184206 7.047449 45 H 4.583094 6.842696 5.943345 7.047377 6.647498 46 H 4.597680 5.562930 4.412259 5.915278 3.817435 47 H 2.673675 8.957274 7.720340 9.090139 8.141653 48 H 2.673386 8.041525 6.636354 8.266553 6.066344 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671954 2.394813 0.000000 40 H 4.961518 6.181008 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195793 7.016029 4.496750 5.225012 4.233959 43 H 6.849211 5.674945 6.556668 8.261191 9.375905 44 H 7.091619 8.242642 3.648089 4.460362 6.723917 45 H 7.970104 6.712347 7.409529 9.223189 11.207069 46 H 5.513598 4.974491 4.242499 5.853898 9.416100 47 H 9.700365 8.515576 8.757383 10.637757 13.290271 48 H 7.821804 7.237732 6.324352 7.910288 11.839789 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432904 7.586893 0.000000 44 H 5.409543 4.166842 9.274831 0.000000 45 H 11.589670 9.337605 2.281336 10.236731 0.000000 46 H 8.334577 7.935186 4.777526 7.400658 4.298856 47 H 13.105023 11.246250 4.716264 11.429160 2.459480 48 H 10.351815 10.135776 6.332065 8.995465 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932074974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389478410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3370 3157. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 3129 593. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001228 -0.000001736 -0.000001424 2 9 0.000000849 -0.000001199 0.000001027 3 9 -0.000000629 0.000000891 0.000002693 4 8 -0.000000572 0.000000773 0.000000574 5 7 0.000000523 -0.000000560 0.000002162 6 7 0.000000125 -0.000000171 -0.000001345 7 7 -0.000000290 0.000000218 0.000002688 8 7 0.000000262 -0.000000338 0.000003938 9 7 -0.000000826 0.000001223 -0.000003366 10 6 0.000000038 0.000000067 0.000000579 11 6 0.000000226 -0.000000220 -0.000000554 12 6 0.000000477 -0.000000726 0.000001187 13 6 -0.000000124 0.000000283 0.000001128 14 6 -0.000000372 0.000000562 -0.000001254 15 6 0.000000425 -0.000000610 -0.000001146 16 6 0.000000216 -0.000000387 0.000001461 17 6 -0.000000909 0.000001115 0.000001364 18 6 0.000000567 -0.000000682 -0.000001839 19 6 0.000000027 -0.000000171 0.000001812 20 6 -0.000000982 0.000001324 0.000002045 21 6 0.000000544 -0.000000907 0.000003214 22 6 0.000001173 -0.000001552 -0.000001961 23 6 -0.000000518 0.000000704 0.000002090 24 6 0.000000221 -0.000000302 -0.000002192 25 6 -0.000000151 0.000000112 0.000003754 26 6 0.000000529 -0.000000771 -0.000002824 27 6 -0.000000383 0.000000553 -0.000001821 28 6 0.000000319 -0.000000424 -0.000002990 29 6 -0.000000776 0.000000982 -0.000002261 30 6 -0.000000364 0.000000466 -0.000002750 31 6 -0.000000423 0.000000937 -0.000003201 32 1 0.000000509 -0.000000732 -0.000000578 33 1 0.000000547 -0.000000811 0.000000875 34 1 0.000000928 -0.000001354 0.000001122 35 1 -0.000000737 0.000001067 -0.000001314 36 1 -0.000000598 0.000000834 -0.000000898 37 1 -0.000000221 0.000000353 -0.000002075 38 1 -0.000000603 0.000000799 0.000001302 39 1 -0.000001154 0.000001603 0.000001342 40 1 0.000000453 -0.000000674 0.000001997 41 1 -0.000001442 0.000001992 0.000002292 42 1 0.000000995 -0.000001545 0.000003157 43 1 0.000001529 -0.000002108 -0.000002198 44 1 -0.000000582 0.000000705 0.000004231 45 1 0.000001077 -0.000001442 -0.000003043 46 1 -0.000000624 0.000000946 -0.000001432 47 1 0.000000602 -0.000000746 -0.000003584 48 1 -0.000001109 0.000001658 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001456 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 0.000000034 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= 3.64D-11 DEPred=-5.62D-11 R=-6.47D-01 Trust test=-6.47D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.78884506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73280 0.26720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 -0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 -0.00000 0.00000 0.00000 2.65020 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.635819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633123 2.627137 2 9 0 -3.562615 -1.017886 1.751501 3 9 0 -6.953656 -0.906178 -1.480701 4 8 0 -0.769905 0.275555 -1.203630 5 7 0 -2.138744 1.986178 0.763995 6 7 0 1.556314 -1.068446 0.257635 7 7 0 -1.855254 2.696684 -0.349364 8 7 0 -3.726381 3.486131 0.631541 9 7 0 8.613569 0.928100 -1.745832 10 6 0 -1.497814 -0.216165 -0.101791 11 6 0 -0.873093 -1.582564 0.305069 12 6 0 -1.381773 0.793726 1.068041 13 6 0 -2.971744 -0.418642 -0.466323 14 6 0 -0.802278 -2.536247 -0.888871 15 6 0 0.489297 -1.406004 0.914281 16 6 0 -3.934333 -0.803306 0.467789 17 6 0 -3.417791 -0.208297 -1.772192 18 6 0 2.655889 -0.964237 1.077972 19 6 0 -5.274496 -0.973795 0.158916 20 6 0 -4.752358 -0.368208 -2.134179 21 6 0 -3.260871 2.458878 1.325303 22 6 0 2.411824 -1.233730 2.402342 23 6 0 -5.660373 -0.748564 -1.155946 24 6 0 3.943021 -0.572128 0.491624 25 6 0 -2.836143 3.584629 -0.383368 26 6 0 5.139552 -0.645124 1.221763 27 6 0 3.982847 -0.109154 -0.832840 28 6 0 6.342447 -0.258822 0.652502 29 6 0 5.180362 0.278307 -1.413943 30 6 0 6.367812 0.206436 -0.671251 31 6 0 7.605533 0.604003 -1.263514 32 1 0 -1.531104 -2.008903 1.069147 33 1 0 -0.331254 1.063728 1.198446 34 1 0 -1.765293 0.383511 2.000837 35 1 0 -0.133751 -2.135243 -1.652111 36 1 0 -1.794008 -2.674816 -1.327441 37 1 0 -0.424512 -3.511289 -0.570398 38 1 0 -0.985363 1.225222 -1.278098 39 1 0 -2.686366 0.082961 -2.517840 40 1 0 -5.988726 -1.269225 0.918746 41 1 0 -5.088822 -0.202969 -3.151950 42 1 0 -3.686950 2.036000 2.224021 43 1 0 3.095116 -1.209379 3.239905 44 1 0 -2.900652 4.328061 -1.165782 45 1 0 5.137210 -1.017659 2.241104 46 1 0 3.057374 -0.055793 -1.396101 47 1 0 7.264101 -0.319621 1.222221 48 1 0 5.204000 0.638225 -2.437594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545744 4.266735 6.301749 0.000000 5 N 4.998350 3.467994 6.048781 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820849 7 N 5.869880 4.596384 6.344622 2.787403 1.350834 8 N 7.094538 4.644061 5.845446 4.734596 2.188148 9 N 9.345255 12.817085 15.677160 9.421750 11.091934 10 C 3.815814 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593753 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826788 14 C 3.952736 4.110528 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330631 17 C 6.233200 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255104 9.944523 4.298704 5.638443 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557797 21 C 5.883937 3.515762 5.730088 4.167411 1.340777 22 C 1.712540 6.013660 10.143842 5.040275 5.810306 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623685 11.078773 5.079776 6.603559 25 C 7.016616 5.125288 6.190750 3.986495 2.087547 26 C 4.702805 8.726242 12.394238 6.453826 7.752864 27 C 4.966829 8.027367 10.984628 4.782691 6.664396 28 C 6.077176 9.994711 13.481691 7.369962 8.773999 29 C 6.285541 9.388280 12.191876 5.953983 7.824931 30 C 6.759532 10.294760 13.392334 7.157877 8.808457 31 C 8.184087 11.681112 14.638914 8.382089 10.048489 32 H 2.797449 2.361093 6.092765 3.311147 4.052532 33 H 3.241731 3.883386 7.410436 2.565852 2.075255 34 H 3.293176 2.292695 6.379930 3.357240 2.058589 35 H 4.400682 4.958848 6.931889 2.533333 5.181088 36 H 4.822417 3.918325 5.456513 3.125509 5.120333 37 H 3.893450 4.632058 7.088369 3.854928 5.911120 38 H 5.145230 4.566425 6.340696 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331751 3.833088 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369353 42 H 5.780648 3.092727 5.749151 4.832919 2.128638 43 H 2.449417 6.824764 11.106478 6.073584 6.613245 44 H 7.958337 6.126001 6.627463 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959354 8.009020 46 H 4.893291 7.393056 10.047439 3.846414 5.986259 47 H 6.780830 10.862113 14.484283 8.413337 9.692274 48 H 7.109438 9.856204 12.292657 6.110788 8.122994 6 7 8 9 10 6 N 0.000000 7 N 5.116977 0.000000 8 N 6.985044 2.255330 0.000000 9 N 7.602955 10.708607 12.824577 0.000000 10 C 3.191123 2.945122 4.383067 10.307874 0.000000 11 C 2.483664 4.439019 5.825762 10.025287 1.556553 12 C 3.571666 2.419602 3.596771 10.384739 1.549791 13 C 4.631379 3.311417 4.125776 11.733300 1.531780 14 C 3.005308 5.365015 6.865206 10.069472 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501061 4.152137 4.297596 12.858761 2.570172 17 C 5.440751 3.592335 4.418366 12.084937 2.544919 18 C 1.375819 5.982479 7.793488 6.859209 4.382317 19 C 6.832179 5.042021 4.744572 14.146505 3.860738 20 C 6.783100 4.579556 4.853633 13.434256 3.840023 21 C 6.065246 2.199277 1.324105 12.360319 3.507253 22 C 2.314948 6.420903 7.942946 7.768043 4.753040 23 C 7.360782 5.196079 4.986790 14.384178 4.326846 24 C 2.448970 6.709128 8.678063 5.391745 5.484664 25 C 6.430838 1.323535 1.353612 11.832555 4.039362 26 C 3.734748 7.909705 9.799000 4.832230 6.781624 27 C 2.827974 6.495376 8.631493 4.832498 5.530237 28 C 4.870162 8.771606 10.742738 3.509812 7.876577 29 C 4.212083 7.515436 9.685257 3.509885 6.823802 30 C 5.063464 8.597893 10.693287 2.592093 7.897528 31 C 6.457866 9.732496 11.845259 1.163531 9.213751 32 H 3.327937 4.925424 5.933476 10.929981 2.141521 33 H 2.999034 2.717506 4.209074 9.417909 2.165549 34 H 4.022438 3.298834 3.917536 11.047845 2.202771 35 H 2.764327 5.292281 7.051375 9.268682 2.819046 36 H 4.039498 5.460164 6.747513 11.021511 2.763135 37 H 3.252199 6.374544 7.830126 10.137886 3.497058 38 H 3.752267 1.945368 4.033808 9.614913 1.929741 39 H 5.198974 3.496367 4.752031 11.357763 2.709138 40 H 7.576610 5.867037 5.273907 15.005174 4.724270 41 H 7.518787 5.168988 5.457152 13.820709 4.711580 42 H 6.402818 3.227060 2.154165 12.972661 3.908192 43 H 3.358825 7.255780 8.682407 7.738198 5.766143 44 H 7.142335 2.102566 2.149661 12.019712 4.873399 45 H 4.093843 8.330752 10.071647 5.636196 7.082026 46 H 2.452241 5.727626 7.916810 5.653465 4.738216 47 H 5.836951 9.732965 11.645743 3.491018 8.861990 48 H 4.845884 7.644019 9.863156 3.491092 7.148445 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665164 4.403777 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829125 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400927 22 C 3.912917 4.503589 6.154382 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527319 6.982492 5.318025 3.578016 25 C 5.570224 3.465678 4.006425 6.469719 6.135867 26 C 6.153944 6.679941 8.288188 6.583044 4.722114 27 C 5.200570 5.762612 6.971115 5.365756 4.115718 28 C 7.344183 7.806671 9.382508 7.655691 5.970253 29 C 6.562177 7.034737 8.236537 6.632450 5.501238 30 C 7.522262 7.964052 9.362693 7.679835 6.298477 31 C 8.895428 9.286755 10.656458 8.982918 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187908 2.617944 34 H 2.745378 1.088793 2.861092 4.219335 3.076710 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881455 2.131143 3.614357 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704729 3.426533 5.379607 7.006921 42 H 4.969323 2.862406 3.711433 6.238338 5.568110 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419493 4.448425 4.798487 7.183214 6.978389 45 H 6.339645 6.866902 8.569954 6.883340 4.849162 46 H 4.546821 5.147787 6.111170 4.615934 3.708901 47 H 8.285537 8.718627 10.374657 8.627666 6.868262 48 H 7.027458 7.462310 8.476182 6.967869 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439582 4.090589 6.840099 4.147093 4.710091 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085485 25 C 4.602658 4.080862 7.279431 5.197967 4.728862 26 C 9.106530 9.076492 2.508205 10.473303 10.449350 27 C 8.053274 7.460674 2.478545 9.350379 8.835406 28 C 10.292852 10.057034 3.777479 11.649386 11.439942 29 C 9.369550 8.619359 3.758526 10.646394 9.979762 30 C 10.413990 9.856069 4.267157 11.731388 11.230697 31 C 11.753572 11.064911 5.695692 13.054038 12.426614 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468719 3.612503 5.446813 5.718653 34 H 2.909210 4.161338 4.713275 4.189207 5.156160 35 H 4.551094 3.809522 4.075132 5.572794 4.968535 36 H 3.362498 2.986334 5.339820 4.149280 3.837070 37 H 4.553004 4.616685 4.323595 5.522058 5.572668 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347717 4.591191 7.109603 3.980431 5.090109 43 H 7.567211 8.278963 2.219678 8.921794 9.548361 44 H 5.483428 4.605834 7.994873 5.958157 5.140189 45 H 9.245728 9.484179 2.740928 10.617959 10.833672 46 H 7.274395 6.487870 2.665989 8.525307 7.850750 47 H 11.234235 11.094220 4.655314 12.600594 12.476501 48 H 9.696824 8.688765 4.628170 10.915097 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711888 8.834997 0.000000 24 C 7.859904 2.536360 9.745296 0.000000 25 C 2.089800 7.649701 5.229695 8.000082 0.000000 26 C 8.956152 3.029971 11.059050 1.403609 9.169459 27 C 7.982720 3.768180 9.669795 1.403615 7.768184 28 C 10.003114 4.411596 12.148170 2.425137 10.004582 29 C 9.138533 4.951271 10.892317 2.425992 8.732595 30 C 10.088175 5.212570 12.075769 2.799652 9.808560 31 C 11.323484 6.617429 13.335114 4.228214 10.894374 32 H 4.797789 4.233791 4.856990 5.688928 5.924570 33 H 3.247337 3.775203 6.101400 4.630880 3.889929 34 H 2.645798 4.497220 5.139895 5.981289 4.132591 35 H 6.304746 4.871474 5.719494 4.864051 6.452098 36 H 5.961841 5.803191 4.323036 6.375248 6.415447 37 H 6.876155 4.697793 5.948929 5.370466 7.496866 38 H 3.671177 5.579692 5.076068 5.536367 3.129334 39 H 4.554645 7.206484 3.375042 7.309910 4.103667 40 H 4.637373 8.530625 2.164082 9.965339 5.932468 41 H 5.520202 9.390012 2.146713 9.746081 5.204374 42 H 1.080769 6.922281 4.803371 8.247423 3.149698 43 H 7.584219 1.081200 9.807877 2.945858 8.443368 44 H 3.135141 8.478645 5.778259 8.578736 1.081214 45 H 9.135249 2.738688 11.322551 2.164548 9.573050 46 H 7.324604 4.028949 8.748526 2.148134 7.000846 47 H 10.886034 5.076699 13.148449 3.409854 10.946964 48 H 9.440774 5.892829 11.027257 3.411061 8.805967 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810349 6.134351 8.076459 7.512712 8.386274 33 H 5.731530 4.910523 6.825355 6.149745 7.007724 34 H 7.024382 6.427562 8.244153 7.740408 8.562640 35 H 6.187676 4.660753 7.125541 5.841382 6.979675 36 H 7.661093 6.340292 8.715452 7.574315 8.680294 37 H 6.510419 5.573887 7.606955 6.818154 7.743857 38 H 6.874743 5.163519 7.721814 6.239493 7.448179 39 H 8.704007 6.881463 9.575351 7.946204 9.241389 40 H 11.149884 10.190490 12.375364 11.514548 12.545505 41 H 11.133037 9.363880 12.047858 10.426333 11.729277 42 H 9.279013 8.530643 10.407914 9.744408 10.622059 43 H 2.927627 4.311126 4.259504 5.312228 5.292657 44 H 9.750786 8.196480 10.477620 9.042393 10.155627 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322570 3.301125 0.000000 34 H 9.925573 2.578088 1.778482 0.000000 35 H 8.218941 3.061666 4.289300 4.727586 0.000000 36 H 9.955205 2.501238 4.743043 4.520135 1.775669 37 H 9.049733 2.483911 4.905944 4.855760 1.774303 38 H 8.613340 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310105 4.507687 4.621380 3.490811 40 H 13.895148 4.521077 6.126002 4.662600 6.452908 41 H 12.859395 5.808305 6.570002 6.159628 5.525932 42 H 11.905196 4.726801 3.641128 2.544267 6.711846 43 H 6.626689 5.172364 4.590706 5.262715 5.934191 44 H 11.147111 6.857673 4.779879 5.184206 7.047450 45 H 4.583095 6.842695 5.943350 7.047380 6.647492 46 H 4.597680 5.562932 4.412232 5.915259 3.817451 47 H 2.673675 8.957273 7.720339 9.090137 8.141651 48 H 2.673386 8.041526 6.636329 8.266534 6.066357 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821818 0.000000 39 H 3.133478 4.671954 2.394813 0.000000 40 H 4.961522 6.181009 6.006832 4.954202 0.000000 41 H 4.504959 6.274168 4.731746 2.501129 4.303173 42 H 6.195797 7.016031 4.496750 5.225014 4.233962 43 H 6.849210 5.674943 6.556671 8.261193 9.375903 44 H 7.091620 8.242643 3.648089 4.460364 6.723917 45 H 7.970098 6.712339 7.409535 9.223191 11.207068 46 H 5.513610 4.974512 4.242481 5.853896 9.416095 47 H 9.700363 8.515574 8.757385 10.637759 13.290270 48 H 7.821815 7.237751 6.324335 7.910286 11.839784 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432905 7.586891 0.000000 44 H 5.409545 4.166842 9.274834 0.000000 45 H 11.589672 9.337608 2.281339 10.236739 0.000000 46 H 8.334577 7.935161 4.777524 7.400628 4.298856 47 H 13.105025 11.246247 4.716265 11.429160 2.459481 48 H 10.351816 10.135749 6.332063 8.995431 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933379115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390782611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2456 923. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001280 -0.000001723 -0.000001376 2 9 0.000000854 -0.000001197 0.000001032 3 9 -0.000000668 0.000000888 0.000002668 4 8 -0.000000547 0.000000782 0.000000598 5 7 0.000000293 -0.000000495 0.000002344 6 7 0.000000101 -0.000000190 -0.000001415 7 7 -0.000000155 0.000000196 0.000002632 8 7 0.000000247 -0.000000535 0.000004091 9 7 -0.000000796 0.000001214 -0.000003380 10 6 -0.000000068 0.000000052 0.000000558 11 6 0.000000173 -0.000000253 -0.000000606 12 6 0.000000489 -0.000000764 0.000001184 13 6 -0.000000209 0.000000253 0.000001188 14 6 -0.000000380 0.000000586 -0.000001248 15 6 0.000000444 -0.000000592 -0.000001162 16 6 0.000000247 -0.000000347 0.000001271 17 6 -0.000000793 0.000001113 0.000001502 18 6 0.000000556 -0.000000677 -0.000001814 19 6 0.000000081 -0.000000171 0.000001821 20 6 -0.000000981 0.000001338 0.000001989 21 6 0.000000581 -0.000000886 0.000003169 22 6 0.000001115 -0.000001572 -0.000001894 23 6 -0.000000526 0.000000668 0.000002225 24 6 0.000000235 -0.000000298 -0.000002194 25 6 -0.000000148 0.000000206 0.000003672 26 6 0.000000596 -0.000000754 -0.000002791 27 6 -0.000000351 0.000000566 -0.000001887 28 6 0.000000344 -0.000000327 -0.000003214 29 6 -0.000000552 0.000000968 -0.000002176 30 6 -0.000000283 0.000000485 -0.000002794 31 6 -0.000000719 0.000000857 -0.000003061 32 1 0.000000522 -0.000000732 -0.000000572 33 1 0.000000566 -0.000000804 0.000000872 34 1 0.000000946 -0.000001333 0.000001109 35 1 -0.000000742 0.000001060 -0.000001308 36 1 -0.000000582 0.000000835 -0.000000892 37 1 -0.000000218 0.000000350 -0.000002077 38 1 -0.000000598 0.000000813 0.000001279 39 1 -0.000001171 0.000001612 0.000001323 40 1 0.000000456 -0.000000676 0.000001980 41 1 -0.000001454 0.000002000 0.000002264 42 1 0.000001040 -0.000001513 0.000003064 43 1 0.000001525 -0.000002110 -0.000002201 44 1 -0.000000581 0.000000724 0.000004213 45 1 0.000001063 -0.000001429 -0.000003021 46 1 -0.000000659 0.000000927 -0.000001440 47 1 0.000000561 -0.000000740 -0.000003569 48 1 -0.000001135 0.000001621 -0.000001955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000018 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= -7.87D-11 DEPred=-5.64D-12 R= 1.40D+01 Trust test= 1.40D+01 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.54054915D-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= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 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-3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 -0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00000 -0.00000 -3.12116 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.155610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633097 2.627139 2 9 0 -3.562619 -1.017900 1.751494 3 9 0 -6.953647 -0.906186 -1.480722 4 8 0 -0.769903 0.275578 -1.203615 5 7 0 -2.138762 1.986178 0.764015 6 7 0 1.556319 -1.068442 0.257634 7 7 0 -1.855270 2.696695 -0.349336 8 7 0 -3.726415 3.486113 0.631558 9 7 0 8.613584 0.928051 -1.745850 10 6 0 -1.497815 -0.216154 -0.101783 11 6 0 -0.873089 -1.582554 0.305069 12 6 0 -1.381784 0.793728 1.068056 13 6 0 -2.971742 -0.418636 -0.466324 14 6 0 -0.802272 -2.536229 -0.888877 15 6 0 0.489301 -1.405992 0.914280 16 6 0 -3.934333 -0.803313 0.467781 17 6 0 -3.417785 -0.208283 -1.772193 18 6 0 2.655894 -0.964227 1.077972 19 6 0 -5.274494 -0.973806 0.158901 20 6 0 -4.752350 -0.368199 -2.134186 21 6 0 -3.260900 2.458861 1.325316 22 6 0 2.411826 -1.233708 2.402343 23 6 0 -5.660367 -0.748568 -1.155961 24 6 0 3.943027 -0.572128 0.491621 25 6 0 -2.836168 3.584629 -0.383342 26 6 0 5.139554 -0.645093 1.221771 27 6 0 3.982860 -0.109196 -0.832857 28 6 0 6.342451 -0.258803 0.652506 29 6 0 5.180377 0.278253 -1.413965 30 6 0 6.367823 0.206412 -0.671262 31 6 0 7.605546 0.603966 -1.263529 32 1 0 -1.531099 -2.008900 1.069144 33 1 0 -0.331267 1.063737 1.198464 34 1 0 -1.765304 0.383505 2.000848 35 1 0 -0.133747 -2.135218 -1.652116 36 1 0 -1.794001 -2.674801 -1.327447 37 1 0 -0.424500 -3.511272 -0.570411 38 1 0 -0.985366 1.225244 -1.278078 39 1 0 -2.686359 0.082985 -2.517836 40 1 0 -5.988725 -1.269246 0.918726 41 1 0 -5.088810 -0.202954 -3.151958 42 1 0 -3.686981 2.035971 2.224027 43 1 0 3.095116 -1.209354 3.239908 44 1 0 -2.900678 4.328066 -1.165751 45 1 0 5.137207 -1.017593 2.241125 46 1 0 3.057391 -0.055858 -1.396126 47 1 0 7.264101 -0.319578 1.222234 48 1 0 5.204021 0.638137 -2.437626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545732 4.266733 6.301749 0.000000 5 N 4.998335 3.467991 6.048779 2.944740 0.000000 6 N 2.562173 5.332701 8.687217 3.058259 4.820866 7 N 5.869863 4.596383 6.344622 2.787404 1.350834 8 N 7.094525 4.644052 5.845429 4.734591 2.188148 9 N 9.345256 12.817100 15.677162 9.421761 11.091979 10 C 3.815807 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593739 2.916354 6.358587 2.409019 1.444781 13 C 4.998339 2.372123 4.137907 2.423556 2.826786 14 C 3.952744 4.110523 6.391146 2.829552 4.997041 15 C 1.749197 4.155670 7.834750 2.983078 4.293729 16 C 5.234937 1.353564 3.594927 3.737805 3.330629 17 C 6.233196 3.618400 3.615847 2.751123 3.589416 18 C 2.536747 6.255111 9.944524 4.298702 5.638455 19 C 6.554625 2.338549 2.347870 4.869163 4.354363 20 C 7.394287 4.115346 2.358422 4.140084 4.557795 21 C 5.883925 3.515753 5.730076 4.167407 1.340777 22 C 1.712540 6.013665 10.143842 5.040266 5.810304 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623694 11.078774 5.079778 6.603581 25 C 7.016600 5.125283 6.190742 3.986492 2.087547 26 C 4.702805 8.726248 12.394238 6.453822 7.752871 27 C 4.966830 8.027382 10.984631 4.782705 6.664447 28 C 6.077177 9.994719 13.481691 7.369961 8.774015 29 C 6.285542 9.388297 12.191878 5.953998 7.824986 30 C 6.759533 10.294773 13.392336 7.157885 8.808494 31 C 8.184088 11.681127 14.638915 8.382098 10.048531 32 H 2.797451 2.361092 6.092768 3.311147 4.052531 33 H 3.241714 3.883386 7.410436 2.565850 2.075255 34 H 3.293163 2.292696 6.379933 3.357240 2.058589 35 H 4.400689 4.958842 6.931877 2.533334 5.181088 36 H 4.822422 3.918317 5.456504 3.125515 5.120331 37 H 3.893463 4.632055 7.088364 3.854930 5.911120 38 H 5.145216 4.566424 6.340697 0.976644 2.465661 39 H 6.426909 4.495215 4.501535 2.331753 3.833087 40 H 6.972803 2.577337 2.611558 5.841825 5.044198 41 H 8.346995 5.199734 2.600997 4.762141 5.369350 42 H 5.780637 3.092714 5.749135 4.832914 2.128637 43 H 2.449416 6.824768 11.106479 6.073573 6.613240 44 H 7.958321 6.125996 6.627455 4.578679 3.128731 45 H 4.435366 8.713594 12.651218 6.959345 8.009008 46 H 4.893292 7.393075 10.047442 3.846438 5.986328 47 H 6.780830 10.862119 14.484282 8.413333 9.692280 48 H 7.109439 9.856224 12.292660 6.110810 8.123064 6 7 8 9 10 6 N 0.000000 7 N 5.116992 0.000000 8 N 6.985060 2.255330 0.000000 9 N 7.602955 10.708653 12.824637 0.000000 10 C 3.191130 2.945122 4.383062 10.307888 0.000000 11 C 2.483664 4.439020 5.825757 10.025287 1.556554 12 C 3.571682 2.419601 3.596770 10.384773 1.549791 13 C 4.631382 3.311417 4.125765 11.733309 1.531780 14 C 3.005302 5.365017 6.865198 10.069458 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501065 4.152136 4.297584 12.858772 2.570171 17 C 5.440752 3.592335 4.418352 12.084940 2.544919 18 C 1.375819 5.982487 7.793502 6.859210 4.382320 19 C 6.832182 5.042021 4.744558 14.146514 3.860738 20 C 6.783100 4.579556 4.853617 13.434257 3.840023 21 C 6.065262 2.199277 1.324105 12.360373 3.507248 22 C 2.314948 6.420896 7.942946 7.768045 4.753036 23 C 7.360783 5.196079 4.986774 14.384182 4.326845 24 C 2.448970 6.709148 8.678090 5.391745 5.484670 25 C 6.430852 1.323535 1.353612 11.832610 4.039359 26 C 3.734750 7.909708 9.799010 4.832230 6.781626 27 C 2.827972 6.495428 8.631551 4.832498 5.530254 28 C 4.870164 8.771618 10.742759 3.509812 7.876582 29 C 4.212081 7.515492 9.685322 3.509885 6.823819 30 C 5.063464 8.597930 10.693334 2.592093 7.897539 31 C 6.457866 9.732538 11.845314 1.163531 9.213763 32 H 3.327937 4.925423 5.933470 10.929980 2.141522 33 H 2.999054 2.717503 4.209076 9.417948 2.165549 34 H 4.022452 3.298834 3.917536 11.047877 2.202771 35 H 2.764323 5.292282 7.051367 9.268668 2.819045 36 H 4.039494 5.460166 6.747501 11.021498 2.763135 37 H 3.252187 6.374545 7.830119 10.137860 3.497058 38 H 3.752275 1.945370 4.033805 9.614935 1.929741 39 H 5.198974 3.496367 4.752019 11.357764 2.709139 40 H 7.576613 5.867037 5.273894 15.005183 4.724269 41 H 7.518785 5.168988 5.457135 13.820706 4.711580 42 H 6.402833 3.227060 2.154165 12.972714 3.908185 43 H 3.358825 7.255770 8.682406 7.738202 5.766139 44 H 7.142349 2.102566 2.149661 12.019769 4.873396 45 H 4.093847 8.330736 10.071637 5.636195 7.082022 46 H 2.452236 5.727700 7.916885 5.653465 4.738240 47 H 5.836953 9.732967 11.645755 3.491017 8.861991 48 H 4.845881 7.644096 9.863241 3.491093 7.148467 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060940 0.000000 15 C 1.502804 2.891950 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827967 4.486772 17 C 3.560774 3.635428 1.395885 3.611162 4.890497 18 C 3.665164 4.403788 5.861126 4.277685 2.217223 19 C 4.445706 4.370804 2.449854 4.851781 5.829126 20 C 4.740600 4.792196 2.440261 4.674855 6.151834 21 C 4.803705 2.523870 3.401995 5.991530 5.400930 22 C 3.912917 4.503587 6.154380 4.781120 2.437235 23 C 5.074265 5.062726 2.795202 5.183450 6.522002 24 C 4.924504 5.527338 6.982496 5.318019 3.578016 25 C 5.570222 3.465677 4.006419 6.469714 6.135867 26 C 6.153946 6.679947 8.288188 6.583048 4.722115 27 C 5.200568 5.762652 6.971125 5.365735 4.115717 28 C 7.344185 7.806684 9.382511 7.655690 5.970254 29 C 6.562174 7.034779 8.236548 6.632429 5.501237 30 C 7.522262 7.964080 9.362700 7.679823 6.298477 31 C 8.895427 9.286787 10.656466 8.982905 7.708679 32 H 1.094787 2.806603 2.638570 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187911 2.617948 34 H 2.745379 1.088793 2.861095 4.219336 3.076714 35 H 2.163940 4.187560 3.522353 1.090994 2.739771 36 H 2.169375 4.235452 2.686799 1.093194 3.442191 37 H 2.165098 4.704678 4.007951 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785985 3.728871 39 H 3.745765 3.881456 2.131143 3.614357 4.907269 40 H 5.161828 5.049957 3.426965 5.636664 6.479471 41 H 5.623756 5.704729 3.426533 5.379602 7.006919 42 H 4.969317 2.862406 3.711421 6.238328 5.568112 43 H 4.949667 5.363945 7.153191 5.830702 3.498211 44 H 6.419491 4.448424 4.798482 7.183211 6.978389 45 H 6.339650 6.866894 8.569952 6.883355 4.849165 46 H 4.546816 5.147841 6.111185 4.615900 3.708898 47 H 8.285539 8.718632 10.374657 8.627670 6.868264 48 H 7.027454 7.462362 8.476196 6.967838 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620371 6.751626 0.000000 19 C 1.385823 2.786129 7.983472 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439572 4.090579 6.840113 4.147082 4.710079 22 C 6.648421 7.243107 1.373371 8.011247 8.523767 23 C 2.370385 2.387640 8.613777 1.388701 1.387840 24 C 7.880788 7.709656 1.467740 9.232266 9.085485 25 C 4.602652 4.080853 7.279442 5.197960 4.728853 26 C 9.106534 9.076490 2.508205 10.473306 10.449348 27 C 8.053285 7.460678 2.478545 9.350387 8.835408 28 C 10.292857 10.057033 3.777479 11.649389 11.439940 29 C 9.369562 8.619364 3.758526 10.646402 9.979764 30 C 10.413999 9.856071 4.267157 11.731394 11.230697 31 C 11.753581 11.064913 5.695693 13.054045 12.426614 32 H 2.755107 3.856812 4.315359 3.989106 4.830081 33 H 4.123331 4.468717 3.612517 5.446813 5.718651 34 H 2.909213 4.161339 4.713286 4.189210 5.156163 35 H 4.551086 3.809514 4.075131 5.572785 4.968524 36 H 3.362489 2.986332 5.339818 4.149270 3.837065 37 H 4.553001 4.616684 4.323590 5.522053 5.572664 38 H 3.982395 2.866323 4.858346 5.029647 4.178773 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651464 1.083857 3.414789 41 H 3.846526 2.167050 8.857329 3.404479 1.084606 42 H 3.347703 4.591178 7.109619 3.980414 5.090094 43 H 7.567212 8.278959 2.219678 8.921796 9.548358 44 H 5.483422 4.605826 7.994883 5.958150 5.140181 45 H 9.245729 9.484176 2.740929 10.617961 10.833669 46 H 7.274410 6.487878 2.665988 8.525317 7.850754 47 H 11.234238 11.094217 4.655315 12.600597 12.476498 48 H 9.696839 8.688772 4.628169 10.915108 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711876 8.834997 0.000000 24 C 7.859930 2.536360 9.745298 0.000000 25 C 2.089800 7.649696 5.229687 8.000105 0.000000 26 C 8.956164 3.029970 11.059050 1.403609 9.169464 27 C 7.982774 3.768182 9.669799 1.403615 7.768240 28 C 10.003135 4.411597 12.148170 2.425137 10.004599 29 C 9.138592 4.951273 10.892321 2.425993 8.732658 30 C 10.088218 5.212572 12.075771 2.799653 9.808603 31 C 11.323533 6.617431 13.335117 4.228214 10.894424 32 H 4.797783 4.233792 4.856993 5.688928 5.924566 33 H 3.247339 3.775200 6.101399 4.630904 3.889928 34 H 2.645799 4.497220 5.139898 5.981308 4.132591 35 H 6.304740 4.871478 5.719483 4.864047 6.452093 36 H 5.961830 5.803193 4.323027 6.375243 6.415443 37 H 6.876149 4.697798 5.948925 5.370453 7.496862 38 H 3.671175 5.579682 5.076069 5.536374 3.129332 39 H 4.554636 7.206478 3.375042 7.309909 4.103659 40 H 4.637362 8.530629 2.164082 9.965345 5.932461 41 H 5.520190 9.390008 2.146713 9.746078 5.204364 42 H 1.080769 6.922286 4.803355 8.247450 3.149698 43 H 7.584220 1.081200 9.807877 2.945860 8.443361 44 H 3.135141 8.478639 5.778251 8.578758 1.081214 45 H 9.135241 2.738686 11.322551 2.164548 9.573035 46 H 7.324674 4.028952 8.748532 2.148133 7.000923 47 H 10.886045 5.076698 13.148448 3.409854 10.946969 48 H 9.440850 5.892831 11.027263 3.411061 8.806051 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810350 6.134348 8.076460 7.512710 8.386273 33 H 5.731537 4.910573 6.825371 6.149796 7.007758 34 H 7.024388 6.427599 8.244166 7.740446 8.562668 35 H 6.187682 4.660730 7.125543 5.841359 6.979665 36 H 7.661097 6.340273 8.715452 7.574296 8.680284 37 H 6.510422 5.573851 7.606951 6.818118 7.743836 38 H 6.874740 5.163548 7.721816 6.239523 7.448196 39 H 8.704003 6.881466 9.575348 7.946206 9.241389 40 H 11.149888 10.190499 12.375370 11.514558 12.545513 41 H 11.133033 9.363878 12.047854 10.426331 11.729274 42 H 9.279027 8.530694 10.407938 9.744465 10.622102 43 H 2.927626 4.311131 4.259505 5.312233 5.292660 44 H 9.750790 8.196537 10.477636 9.042458 10.155671 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322608 3.301124 0.000000 34 H 9.925603 2.578086 1.778482 0.000000 35 H 8.218929 3.061666 4.289304 4.727588 0.000000 36 H 9.955193 2.501237 4.743045 4.520133 1.775669 37 H 9.049709 2.483913 4.905947 4.855761 1.774302 38 H 8.613360 4.033232 2.566553 3.473929 3.486812 39 H 10.381137 4.310108 4.507685 4.621382 3.490805 40 H 13.895156 4.521078 6.126002 4.662603 6.452899 41 H 12.859391 5.808308 6.570000 6.159630 5.525922 42 H 11.905245 4.726792 3.641131 2.544267 6.711838 43 H 6.626693 5.172364 4.590700 5.262712 5.934195 44 H 11.147162 6.857670 4.779878 5.184206 7.047446 45 H 4.583094 6.842699 5.943339 7.047373 6.647509 46 H 4.597680 5.562928 4.412300 5.915307 3.817411 47 H 2.673675 8.957275 7.720345 9.090143 8.141658 48 H 2.673386 8.041522 6.636392 8.266582 6.066324 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983299 4.821820 0.000000 39 H 3.133482 4.671954 2.394814 0.000000 40 H 4.961511 6.181004 6.006832 4.954202 0.000000 41 H 4.504957 6.274165 4.731747 2.501128 4.303173 42 H 6.195781 7.016022 4.496748 5.225004 4.233945 43 H 6.849213 5.674949 6.556660 8.261186 9.375907 44 H 7.091616 8.242640 3.648088 4.460357 6.723911 45 H 7.970112 6.712358 7.409521 9.223186 11.207071 46 H 5.513581 4.974460 4.242527 5.853902 9.416107 47 H 9.700368 8.515578 8.757381 10.637754 13.290274 48 H 7.821787 7.237702 6.324378 7.910292 11.839796 41 42 43 44 45 41 H 0.000000 42 H 5.989918 0.000000 43 H 10.432901 7.586895 0.000000 44 H 5.409536 4.166842 9.274826 0.000000 45 H 11.589668 9.337604 2.281332 10.236722 0.000000 46 H 8.334576 7.935226 4.777529 7.400706 4.298856 47 H 13.105020 11.246261 4.716264 11.429164 2.459480 48 H 10.351814 10.135821 6.332069 8.995520 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932200992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389604070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3368 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001118 -0.000001731 -0.000001571 2 9 0.000000781 -0.000001215 0.000001041 3 9 -0.000000596 0.000000881 0.000002718 4 8 -0.000000530 0.000000680 0.000000439 5 7 0.000000694 -0.000000731 0.000002199 6 7 0.000000144 -0.000000087 -0.000001337 7 7 -0.000000335 0.000000282 0.000002699 8 7 0.000000378 -0.000000166 0.000003878 9 7 -0.000000760 0.000001266 -0.000003423 10 6 0.000000168 -0.000000032 0.000000712 11 6 0.000000226 -0.000000103 -0.000000572 12 6 0.000000585 -0.000000651 0.000001253 13 6 -0.000000067 0.000000323 0.000000923 14 6 -0.000000362 0.000000453 -0.000001299 15 6 0.000000436 -0.000000681 -0.000000922 16 6 0.000000054 -0.000000467 0.000001674 17 6 -0.000001005 0.000001116 0.000001249 18 6 0.000000411 -0.000000778 -0.000001925 19 6 0.000000080 -0.000000172 0.000001863 20 6 -0.000001045 0.000001301 0.000002120 21 6 0.000000535 -0.000000973 0.000003133 22 6 0.000001223 -0.000001559 -0.000001858 23 6 -0.000000462 0.000000777 0.000001933 24 6 0.000000313 -0.000000274 -0.000002158 25 6 -0.000000396 0.000000132 0.000003819 26 6 0.000000729 -0.000000764 -0.000002780 27 6 -0.000000373 0.000000660 -0.000002102 28 6 0.000000254 -0.000000431 -0.000003021 29 6 -0.000000640 0.000000944 -0.000002108 30 6 -0.000000196 0.000000584 -0.000002952 31 6 -0.000000850 0.000000763 -0.000002957 32 1 0.000000539 -0.000000718 -0.000000583 33 1 0.000000514 -0.000000794 0.000000903 34 1 0.000000889 -0.000001394 0.000001085 35 1 -0.000000722 0.000001090 -0.000001320 36 1 -0.000000587 0.000000841 -0.000000881 37 1 -0.000000238 0.000000389 -0.000002068 38 1 -0.000000626 0.000000839 0.000001330 39 1 -0.000001115 0.000001594 0.000001381 40 1 0.000000447 -0.000000681 0.000002015 41 1 -0.000001448 0.000001992 0.000002284 42 1 0.000000967 -0.000001500 0.000003165 43 1 0.000001582 -0.000002089 -0.000002203 44 1 -0.000000566 0.000000699 0.000004226 45 1 0.000001051 -0.000001461 -0.000003031 46 1 -0.000000608 0.000000948 -0.000001416 47 1 0.000000577 -0.000000764 -0.000003553 48 1 -0.000001167 0.000001665 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000065 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= 1.91D-11 DEPred=-3.16D-12 R=-6.05D+00 Trust test=-6.05D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.26412274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17660 0.82340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 -0.00000 0.00000 2.26709 A6 1.95539 0.00000 -0.00000 0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 0.00000 1.90091 A11 1.93595 -0.00000 -0.00000 0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 -0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 0.00000 1.85777 A18 1.92589 0.00000 -0.00000 0.00000 -0.00000 1.92589 A19 1.90686 0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 0.00000 -0.00000 0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 0.00000 1.89985 A25 1.95498 -0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 -0.00000 0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 0.00000 2.03461 A30 1.92329 -0.00000 -0.00000 0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 -0.00000 0.00000 2.13214 A43 2.05809 -0.00000 -0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 -0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 -0.00000 0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 0.00000 2.11127 A50 2.12336 0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 -0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 -0.00000 0.00000 2.14138 A56 2.21511 -0.00000 -0.00000 0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 -0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 -0.00000 0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 -0.00000 0.00000 -0.00000 2.12453 A64 2.08284 0.00000 -0.00000 0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 -0.00000 0.00000 2.07581 A66 2.00350 0.00000 -0.00000 0.00000 -0.00000 2.00350 A67 2.12246 -0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 0.00000 2.15720 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 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D116 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 0.00000 -0.00226 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=-2.189094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633119 2.627137 2 9 0 -3.562616 -1.017889 1.751500 3 9 0 -6.953654 -0.906178 -1.480704 4 8 0 -0.769904 0.275559 -1.203627 5 7 0 -2.138747 1.986178 0.763998 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855257 2.696686 -0.349359 8 7 0 -3.726386 3.486128 0.631543 9 7 0 8.613571 0.928092 -1.745835 10 6 0 -1.497814 -0.216163 -0.101789 11 6 0 -0.873093 -1.582563 0.305069 12 6 0 -1.381775 0.793726 1.068044 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802277 -2.536244 -0.888872 15 6 0 0.489298 -1.406002 0.914281 16 6 0 -3.934333 -0.803307 0.467788 17 6 0 -3.417790 -0.208294 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274496 -0.973796 0.158913 20 6 0 -4.752357 -0.368206 -2.134180 21 6 0 -3.260876 2.458875 1.325305 22 6 0 2.411825 -1.233727 2.402342 23 6 0 -5.660372 -0.748564 -1.155949 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836148 3.584628 -0.383364 26 6 0 5.139552 -0.645118 1.221765 27 6 0 3.982849 -0.109162 -0.832843 28 6 0 6.342448 -0.258818 0.652503 29 6 0 5.180364 0.278298 -1.413947 30 6 0 6.367814 0.206432 -0.671253 31 6 0 7.605535 0.603997 -1.263517 32 1 0 -1.531104 -2.008903 1.069146 33 1 0 -0.331256 1.063729 1.198449 34 1 0 -1.765295 0.383510 2.000839 35 1 0 -0.133750 -2.135239 -1.652111 36 1 0 -1.794007 -2.674813 -1.327442 37 1 0 -0.424510 -3.511287 -0.570400 38 1 0 -0.985364 1.225225 -1.278095 39 1 0 -2.686364 0.082965 -2.517840 40 1 0 -5.988726 -1.269228 0.918742 41 1 0 -5.088819 -0.202966 -3.151952 42 1 0 -3.686955 2.035995 2.224022 43 1 0 3.095116 -1.209375 3.239905 44 1 0 -2.900656 4.328061 -1.165777 45 1 0 5.137210 -1.017647 2.241108 46 1 0 3.057377 -0.055805 -1.396105 47 1 0 7.264101 -0.319612 1.222223 48 1 0 5.204003 0.638209 -2.437599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545742 4.266735 6.301749 0.000000 5 N 4.998347 3.467994 6.048780 2.944740 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820851 7 N 5.869877 4.596384 6.344622 2.787403 1.350834 8 N 7.094536 4.644059 5.845443 4.734595 2.188148 9 N 9.345255 12.817087 15.677160 9.421751 11.091941 10 C 3.815813 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593751 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952737 4.110527 6.391151 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255105 9.944523 4.298704 5.638445 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883936 3.515761 5.730086 4.167410 1.340777 22 C 1.712540 6.013661 10.143842 5.040273 5.810306 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623686 11.078773 5.079776 6.603562 25 C 7.016614 5.125287 6.190748 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453825 7.752865 27 C 4.966829 8.027369 10.984629 4.782693 6.664404 28 C 6.077177 9.994712 13.481690 7.369961 8.774001 29 C 6.285541 9.388283 12.191876 5.953985 7.824940 30 C 6.759532 10.294762 13.392334 7.157878 8.808462 31 C 8.184087 11.681114 14.638913 8.382090 10.048496 32 H 2.797450 2.361093 6.092766 3.311147 4.052532 33 H 3.241728 3.883386 7.410436 2.565852 2.075255 34 H 3.293174 2.292695 6.379930 3.357240 2.058589 35 H 4.400683 4.958847 6.931887 2.533333 5.181088 36 H 4.822418 3.918324 5.456512 3.125510 5.120332 37 H 3.893452 4.632058 7.088368 3.854929 5.911120 38 H 5.145228 4.566425 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833088 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780646 3.092725 5.749148 4.832918 2.128638 43 H 2.449417 6.824765 11.106479 6.073582 6.613244 44 H 7.958334 6.126000 6.627461 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959352 8.009018 46 H 4.893291 7.393059 10.047439 3.846418 5.986271 47 H 6.780830 10.862114 14.484282 8.413336 9.692274 48 H 7.109438 9.856208 12.292657 6.110792 8.123006 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985046 2.255330 0.000000 9 N 7.602955 10.708614 12.824587 0.000000 10 C 3.191124 2.945122 4.383066 10.307876 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571669 2.419601 3.596771 10.384744 1.549791 13 C 4.631379 3.311417 4.125774 11.733301 1.531780 14 C 3.005307 5.365015 6.865205 10.069469 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501061 4.152137 4.297594 12.858762 2.570172 17 C 5.440751 3.592335 4.418363 12.084937 2.544919 18 C 1.375819 5.982480 7.793490 6.859209 4.382317 19 C 6.832179 5.042020 4.744570 14.146506 3.860738 20 C 6.783100 4.579556 4.853630 13.434256 3.840023 21 C 6.065248 2.199277 1.324105 12.360327 3.507252 22 C 2.314948 6.420902 7.942946 7.768043 4.753039 23 C 7.360782 5.196078 4.986787 14.384178 4.326846 24 C 2.448970 6.709131 8.678067 5.391745 5.484665 25 C 6.430840 1.323535 1.353612 11.832564 4.039361 26 C 3.734748 7.909705 9.799001 4.832230 6.781624 27 C 2.827974 6.495384 8.631503 4.832498 5.530240 28 C 4.870163 8.771607 10.742741 3.509812 7.876578 29 C 4.212082 7.515445 9.685268 3.509885 6.823805 30 C 5.063464 8.597899 10.693295 2.592093 7.897529 31 C 6.457866 9.732503 11.845268 1.163531 9.213752 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999037 2.717505 4.209074 9.417915 2.165549 34 H 4.022440 3.298834 3.917536 11.047850 2.202771 35 H 2.764326 5.292281 7.051374 9.268679 2.819046 36 H 4.039497 5.460164 6.747511 11.021509 2.763135 37 H 3.252197 6.374544 7.830125 10.137882 3.497058 38 H 3.752269 1.945368 4.033807 9.614916 1.929741 39 H 5.198974 3.496367 4.752028 11.357763 2.709138 40 H 7.576610 5.867037 5.273905 15.005175 4.724270 41 H 7.518786 5.168987 5.457149 13.820708 4.711580 42 H 6.402820 3.227060 2.154165 12.972669 3.908191 43 H 3.358825 7.255779 8.682407 7.738199 5.766142 44 H 7.142337 2.102566 2.149661 12.019721 4.873398 45 H 4.093843 8.330749 10.071644 5.636196 7.082025 46 H 2.452240 5.727639 7.916823 5.653465 4.738220 47 H 5.836951 9.732965 11.645744 3.491018 8.861989 48 H 4.845884 7.644032 9.863171 3.491092 7.148448 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403779 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402003 5.991536 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527322 6.982492 5.318025 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679941 8.288187 6.583045 4.722114 27 C 5.200570 5.762618 6.971117 5.365753 4.115718 28 C 7.344183 7.806673 9.382509 7.655691 5.970253 29 C 6.562176 7.034744 8.236539 6.632447 5.501238 30 C 7.522262 7.964056 9.362694 7.679833 6.298477 31 C 8.895427 9.286760 10.656459 8.982916 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088794 2.861093 4.219335 3.076711 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881455 2.131143 3.614357 4.907271 40 H 5.161829 5.049957 3.426965 5.636670 6.479469 41 H 5.623756 5.704729 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711431 6.238336 5.568110 43 H 4.949668 5.363949 7.153193 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339646 6.866900 8.569954 6.883343 4.849162 46 H 4.546820 5.147796 6.111173 4.615928 3.708901 47 H 8.285537 8.718627 10.374656 8.627667 6.868262 48 H 7.027457 7.462319 8.476184 6.967863 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090587 6.840101 4.147091 4.710089 22 C 6.648419 7.243110 1.373371 8.011246 8.523770 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232262 9.085485 25 C 4.602657 4.080860 7.279433 5.197965 4.728859 26 C 9.106531 9.076491 2.508205 10.473303 10.449350 27 C 8.053276 7.460674 2.478545 9.350380 8.835406 28 C 10.292852 10.057034 3.777479 11.649386 11.439941 29 C 9.369552 8.619360 3.758526 10.646395 9.979762 30 C 10.413991 9.856069 4.267157 11.731389 11.230697 31 C 11.753573 11.064911 5.695692 13.054039 12.426613 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468718 3.612505 5.446813 5.718653 34 H 2.909211 4.161338 4.713277 4.189208 5.156161 35 H 4.551092 3.809521 4.075132 5.572793 4.968533 36 H 3.362496 2.986334 5.339819 4.149279 3.837069 37 H 4.553003 4.616685 4.323594 5.522057 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591188 7.109606 3.980428 5.090107 43 H 7.567211 8.278963 2.219678 8.921794 9.548360 44 H 5.483427 4.605832 7.994875 5.958155 5.140187 45 H 9.245728 9.484179 2.740928 10.617960 10.833672 46 H 7.274398 6.487871 2.665989 8.525308 7.850750 47 H 11.234236 11.094219 4.655314 12.600594 12.476500 48 H 9.696826 8.688766 4.628169 10.915099 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859908 2.536360 9.745296 0.000000 25 C 2.089800 7.649700 5.229693 8.000086 0.000000 26 C 8.956154 3.029971 11.059050 1.403609 9.169459 27 C 7.982729 3.768180 9.669796 1.403615 7.768194 28 C 10.003117 4.411596 12.148170 2.425137 10.004585 29 C 9.138543 4.951272 10.892317 2.425992 8.732605 30 C 10.088181 5.212570 12.075769 2.799652 9.808567 31 C 11.323491 6.617430 13.335114 4.228213 10.894382 32 H 4.797788 4.233792 4.856991 5.688928 5.924569 33 H 3.247337 3.775202 6.101400 4.630884 3.889929 34 H 2.645799 4.497220 5.139895 5.981292 4.132591 35 H 6.304745 4.871475 5.719492 4.864051 6.452097 36 H 5.961839 5.803192 4.323034 6.375248 6.415446 37 H 6.876154 4.697794 5.948928 5.370464 7.496865 38 H 3.671177 5.579690 5.076068 5.536368 3.129333 39 H 4.554643 7.206483 3.375042 7.309910 4.103665 40 H 4.637371 8.530626 2.164082 9.965340 5.932466 41 H 5.520200 9.390011 2.146713 9.746080 5.204371 42 H 1.080769 6.922282 4.803368 8.247427 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443367 44 H 3.135141 8.478644 5.778257 8.578739 1.081214 45 H 9.135247 2.738688 11.322551 2.164548 9.573047 46 H 7.324616 4.028950 8.748527 2.148134 7.000859 47 H 10.886035 5.076698 13.148448 3.409854 10.946964 48 H 9.440787 5.892829 11.027258 3.411061 8.805981 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512712 8.386274 33 H 5.731531 4.910531 6.825357 6.149754 7.007729 34 H 7.024382 6.427568 8.244154 7.740414 8.562645 35 H 6.187677 4.660749 7.125542 5.841378 6.979674 36 H 7.661094 6.340288 8.715452 7.574312 8.680292 37 H 6.510420 5.573881 7.606955 6.818148 7.743854 38 H 6.874742 5.163524 7.721814 6.239498 7.448182 39 H 8.704006 6.881463 9.575350 7.946204 9.241389 40 H 11.149884 10.190491 12.375365 11.514550 12.545506 41 H 11.133036 9.363879 12.047857 10.426333 11.729276 42 H 9.279015 8.530651 10.407918 9.744417 10.622066 43 H 2.927627 4.311127 4.259504 5.312229 5.292657 44 H 9.750786 8.196489 10.477622 9.042404 10.155634 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322576 3.301125 0.000000 34 H 9.925577 2.578087 1.778482 0.000000 35 H 8.218939 3.061666 4.289301 4.727587 0.000000 36 H 9.955203 2.501238 4.743044 4.520134 1.775669 37 H 9.049729 2.483912 4.905945 4.855760 1.774302 38 H 8.613343 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310105 4.507686 4.621380 3.490810 40 H 13.895149 4.521077 6.126002 4.662601 6.452907 41 H 12.859394 5.808306 6.570001 6.159628 5.525931 42 H 11.905203 4.726799 3.641129 2.544267 6.711845 43 H 6.626689 5.172364 4.590705 5.262714 5.934192 44 H 11.147119 6.857673 4.779879 5.184206 7.047449 45 H 4.583094 6.842696 5.943347 7.047378 6.647495 46 H 4.597680 5.562932 4.412244 5.915267 3.817444 47 H 2.673675 8.957274 7.720339 9.090138 8.141652 48 H 2.673386 8.041526 6.636340 8.266542 6.066352 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133479 4.671954 2.394813 0.000000 40 H 4.961520 6.181009 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195794 7.016030 4.496750 5.225013 4.233959 43 H 6.849211 5.674944 6.556670 8.261192 9.375904 44 H 7.091619 8.242642 3.648089 4.460363 6.723916 45 H 7.970101 6.712343 7.409532 9.223191 11.207069 46 H 5.513605 4.974503 4.242489 5.853897 9.416097 47 H 9.700364 8.515575 8.757384 10.637758 13.290270 48 H 7.821810 7.237743 6.324342 7.910287 11.839786 41 42 43 44 45 41 H 0.000000 42 H 5.989930 0.000000 43 H 10.432905 7.586892 0.000000 44 H 5.409543 4.166842 9.274833 0.000000 45 H 11.589671 9.337607 2.281338 10.236735 0.000000 46 H 8.334576 7.935172 4.777525 7.400641 4.298856 47 H 13.105024 11.246248 4.716265 11.429160 2.459480 48 H 10.351815 10.135761 6.332064 8.995446 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933560019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390963430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2454 948. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001266 -0.000001722 -0.000001379 2 9 0.000000830 -0.000001198 0.000001013 3 9 -0.000000697 0.000000882 0.000002661 4 8 -0.000000542 0.000000763 0.000000568 5 7 0.000000266 -0.000000526 0.000002405 6 7 0.000000146 -0.000000166 -0.000001424 7 7 -0.000000140 0.000000190 0.000002644 8 7 0.000000273 -0.000000529 0.000004092 9 7 -0.000000799 0.000001216 -0.000003383 10 6 -0.000000081 0.000000032 0.000000582 11 6 0.000000146 -0.000000232 -0.000000629 12 6 0.000000511 -0.000000734 0.000001191 13 6 -0.000000244 0.000000247 0.000001151 14 6 -0.000000384 0.000000563 -0.000001257 15 6 0.000000463 -0.000000610 -0.000001113 16 6 0.000000257 -0.000000343 0.000001270 17 6 -0.000000765 0.000001110 0.000001542 18 6 0.000000511 -0.000000698 -0.000001825 19 6 0.000000122 -0.000000173 0.000001863 20 6 -0.000000977 0.000001343 0.000001975 21 6 0.000000626 -0.000000914 0.000003129 22 6 0.000001122 -0.000001570 -0.000001887 23 6 -0.000000519 0.000000674 0.000002219 24 6 0.000000243 -0.000000296 -0.000002183 25 6 -0.000000220 0.000000252 0.000003669 26 6 0.000000615 -0.000000759 -0.000002767 27 6 -0.000000375 0.000000579 -0.000001936 28 6 0.000000320 -0.000000351 -0.000003159 29 6 -0.000000586 0.000000958 -0.000002173 30 6 -0.000000265 0.000000502 -0.000002827 31 6 -0.000000680 0.000000863 -0.000003072 32 1 0.000000537 -0.000000729 -0.000000574 33 1 0.000000563 -0.000000799 0.000000881 34 1 0.000000943 -0.000001336 0.000001091 35 1 -0.000000738 0.000001066 -0.000001307 36 1 -0.000000574 0.000000838 -0.000000885 37 1 -0.000000219 0.000000354 -0.000002075 38 1 -0.000000598 0.000000817 0.000001286 39 1 -0.000001170 0.000001609 0.000001328 40 1 0.000000450 -0.000000678 0.000001983 41 1 -0.000001463 0.000002002 0.000002252 42 1 0.000001039 -0.000001495 0.000003047 43 1 0.000001530 -0.000002105 -0.000002211 44 1 -0.000000577 0.000000725 0.000004209 45 1 0.000001058 -0.000001426 -0.000003025 46 1 -0.000000649 0.000000925 -0.000001433 47 1 0.000000570 -0.000000741 -0.000003555 48 1 -0.000001145 0.000001624 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004209 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000016 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= -2.41D-11 DEPred=-2.19D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.59134109D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80593 0.19407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 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-0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.053800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633115 2.627138 2 9 0 -3.562617 -1.017891 1.751499 3 9 0 -6.953653 -0.906180 -1.480708 4 8 0 -0.769904 0.275563 -1.203625 5 7 0 -2.138750 1.986178 0.764001 6 7 0 1.556316 -1.068444 0.257635 7 7 0 -1.855260 2.696687 -0.349355 8 7 0 -3.726392 3.486125 0.631546 9 7 0 8.613574 0.928084 -1.745838 10 6 0 -1.497814 -0.216162 -0.101788 11 6 0 -0.873092 -1.582561 0.305069 12 6 0 -1.381777 0.793727 1.068046 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802276 -2.536241 -0.888873 15 6 0 0.489298 -1.406000 0.914281 16 6 0 -3.934333 -0.803309 0.467786 17 6 0 -3.417789 -0.208292 -1.772192 18 6 0 2.655891 -0.964234 1.077972 19 6 0 -5.274495 -0.973798 0.158911 20 6 0 -4.752355 -0.368204 -2.134181 21 6 0 -3.260881 2.458872 1.325307 22 6 0 2.411825 -1.233723 2.402342 23 6 0 -5.660371 -0.748565 -1.155951 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836152 3.584629 -0.383360 26 6 0 5.139553 -0.645113 1.221766 27 6 0 3.982851 -0.109169 -0.832846 28 6 0 6.342448 -0.258815 0.652503 29 6 0 5.180367 0.278289 -1.413951 30 6 0 6.367815 0.206428 -0.671255 31 6 0 7.605537 0.603991 -1.263519 32 1 0 -1.531103 -2.008902 1.069146 33 1 0 -0.331258 1.063731 1.198452 34 1 0 -1.765297 0.383509 2.000841 35 1 0 -0.133750 -2.135235 -1.652112 36 1 0 -1.794005 -2.674811 -1.327443 37 1 0 -0.424508 -3.511284 -0.570402 38 1 0 -0.985364 1.225229 -1.278091 39 1 0 -2.686363 0.082969 -2.517839 40 1 0 -5.988726 -1.269232 0.918739 41 1 0 -5.088818 -0.202963 -3.151953 42 1 0 -3.686960 2.035991 2.224023 43 1 0 3.095116 -1.209371 3.239906 44 1 0 -2.900660 4.328062 -1.165772 45 1 0 5.137209 -1.017636 2.241111 46 1 0 3.057379 -0.055816 -1.396109 47 1 0 7.264101 -0.319605 1.222225 48 1 0 5.204007 0.638195 -2.437605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545740 4.266734 6.301749 0.000000 5 N 4.998345 3.467994 6.048780 2.944741 0.000000 6 N 2.562173 5.332697 8.687216 3.058257 4.820854 7 N 5.869875 4.596384 6.344622 2.787404 1.350834 8 N 7.094534 4.644058 5.845441 4.734594 2.188148 9 N 9.345255 12.817090 15.677160 9.421753 11.091948 10 C 3.815812 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593749 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952739 4.110526 6.391151 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983080 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255106 9.944523 4.298703 5.638447 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883934 3.515760 5.730084 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040272 5.810306 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623688 11.078774 5.079776 6.603566 25 C 7.016611 5.125287 6.190747 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453824 7.752866 27 C 4.966829 8.027372 10.984629 4.782696 6.664413 28 C 6.077177 9.994714 13.481690 7.369961 8.774004 29 C 6.285542 9.388286 12.191877 5.953988 7.824949 30 C 6.759533 10.294764 13.392335 7.157879 8.808469 31 C 8.184087 11.681117 14.638914 8.382092 10.048503 32 H 2.797450 2.361092 6.092766 3.311147 4.052532 33 H 3.241726 3.883387 7.410436 2.565851 2.075255 34 H 3.293172 2.292695 6.379931 3.357240 2.058589 35 H 4.400684 4.958846 6.931885 2.533333 5.181088 36 H 4.822418 3.918322 5.456511 3.125511 5.120332 37 H 3.893454 4.632057 7.088367 3.854929 5.911120 38 H 5.145226 4.566425 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833088 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780645 3.092723 5.749146 4.832918 2.128638 43 H 2.449417 6.824766 11.106479 6.073580 6.613244 44 H 7.958332 6.126000 6.627460 4.578680 3.128731 45 H 4.435366 8.713592 12.651218 6.959351 8.009016 46 H 4.893292 7.393063 10.047440 3.846422 5.986282 47 H 6.780830 10.862115 14.484282 8.413335 9.692275 48 H 7.109438 9.856211 12.292658 6.110795 8.123018 6 7 8 9 10 6 N 0.000000 7 N 5.116981 0.000000 8 N 6.985049 2.255330 0.000000 9 N 7.602954 10.708622 12.824596 0.000000 10 C 3.191125 2.945122 4.383066 10.307878 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571671 2.419601 3.596771 10.384750 1.549791 13 C 4.631380 3.311417 4.125773 11.733302 1.531780 14 C 3.005306 5.365016 6.865204 10.069467 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152137 4.297592 12.858764 2.570172 17 C 5.440751 3.592335 4.418361 12.084938 2.544919 18 C 1.375819 5.982481 7.793492 6.859209 4.382318 19 C 6.832180 5.042021 4.744568 14.146508 3.860738 20 C 6.783100 4.579556 4.853628 13.434256 3.840023 21 C 6.065251 2.199277 1.324105 12.360336 3.507251 22 C 2.314948 6.420901 7.942946 7.768043 4.753039 23 C 7.360782 5.196079 4.986785 14.384179 4.326846 24 C 2.448970 6.709134 8.678071 5.391744 5.484666 25 C 6.430842 1.323535 1.353612 11.832573 4.039361 26 C 3.734749 7.909706 9.799003 4.832229 6.781625 27 C 2.827973 6.495393 8.631513 4.832498 5.530243 28 C 4.870163 8.771609 10.742744 3.509812 7.876579 29 C 4.212082 7.515455 9.685279 3.509885 6.823808 30 C 5.063464 8.597905 10.693302 2.592093 7.897531 31 C 6.457865 9.732510 11.845277 1.163531 9.213754 32 H 3.327937 4.925423 5.933474 10.929981 2.141521 33 H 2.999040 2.717505 4.209075 9.417922 2.165549 34 H 4.022443 3.298834 3.917536 11.047856 2.202771 35 H 2.764326 5.292281 7.051373 9.268677 2.819046 36 H 4.039497 5.460165 6.747510 11.021506 2.763135 37 H 3.252195 6.374544 7.830124 10.137877 3.497058 38 H 3.752270 1.945369 4.033807 9.614920 1.929741 39 H 5.198974 3.496367 4.752027 11.357763 2.709138 40 H 7.576611 5.867037 5.273903 15.005176 4.724269 41 H 7.518786 5.168987 5.457146 13.820707 4.711580 42 H 6.402823 3.227060 2.154165 12.972678 3.908190 43 H 3.358825 7.255777 8.682407 7.738199 5.766142 44 H 7.142339 2.102566 2.149661 12.019730 4.873398 45 H 4.093844 8.330746 10.071643 5.636196 7.082025 46 H 2.452240 5.727651 7.916835 5.653465 4.738224 47 H 5.836952 9.732965 11.645746 3.491018 8.861990 48 H 4.845883 7.644045 9.863185 3.491092 7.148452 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486771 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403781 5.861125 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851785 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803707 2.523871 3.402002 5.991535 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527325 6.982493 5.318023 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153945 6.679942 8.288188 6.583046 4.722114 27 C 5.200569 5.762625 6.971119 5.365749 4.115718 28 C 7.344184 7.806675 9.382509 7.655690 5.970253 29 C 6.562176 7.034751 8.236541 6.632443 5.501237 30 C 7.522262 7.964061 9.362695 7.679831 6.298477 31 C 8.895427 9.286765 10.656460 8.982914 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076712 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881455 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623756 5.704729 3.426533 5.379606 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568111 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339646 6.866899 8.569954 6.883346 4.849163 46 H 4.546819 5.147805 6.111175 4.615922 3.708900 47 H 8.285538 8.718628 10.374657 8.627667 6.868262 48 H 7.027456 7.462327 8.476186 6.967858 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090586 6.840103 4.147090 4.710087 22 C 6.648420 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709655 1.467740 9.232263 9.085485 25 C 4.602657 4.080859 7.279435 5.197965 4.728858 26 C 9.106532 9.076491 2.508205 10.473304 10.449350 27 C 8.053278 7.460675 2.478545 9.350381 8.835407 28 C 10.292853 10.057034 3.777479 11.649387 11.439941 29 C 9.369554 8.619361 3.758526 10.646397 9.979762 30 C 10.413993 9.856069 4.267157 11.731390 11.230697 31 C 11.753574 11.064911 5.695692 13.054040 12.426613 32 H 2.755105 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612508 5.446813 5.718652 34 H 2.909211 4.161338 4.713279 4.189208 5.156161 35 H 4.551091 3.809519 4.075131 5.572791 4.968532 36 H 3.362495 2.986334 5.339819 4.149277 3.837069 37 H 4.553003 4.616685 4.323593 5.522056 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347713 4.591187 7.109609 3.980426 5.090105 43 H 7.567211 8.278962 2.219678 8.921795 9.548360 44 H 5.483426 4.605831 7.994876 5.958155 5.140186 45 H 9.245729 9.484178 2.740928 10.617960 10.833671 46 H 7.274400 6.487872 2.665989 8.525310 7.850751 47 H 11.234236 11.094219 4.655314 12.600595 12.476500 48 H 9.696829 8.688767 4.628169 10.915101 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711884 8.834997 0.000000 24 C 7.859912 2.536360 9.745297 0.000000 25 C 2.089800 7.649700 5.229692 8.000090 0.000000 26 C 8.956156 3.029970 11.059050 1.403609 9.169460 27 C 7.982738 3.768181 9.669796 1.403615 7.768203 28 C 10.003120 4.411596 12.148170 2.425137 10.004587 29 C 9.138552 4.951272 10.892318 2.425992 8.732616 30 C 10.088189 5.212571 12.075769 2.799652 9.808574 31 C 11.323499 6.617430 13.335115 4.228213 10.894390 32 H 4.797787 4.233792 4.856991 5.688928 5.924569 33 H 3.247338 3.775202 6.101400 4.630888 3.889929 34 H 2.645799 4.497220 5.139896 5.981296 4.132591 35 H 6.304744 4.871475 5.719490 4.864050 6.452096 36 H 5.961838 5.803192 4.323033 6.375247 6.415446 37 H 6.876153 4.697795 5.948928 5.370462 7.496865 38 H 3.671176 5.579689 5.076068 5.536369 3.129333 39 H 4.554642 7.206482 3.375042 7.309910 4.103664 40 H 4.637370 8.530627 2.164082 9.965341 5.932466 41 H 5.520198 9.390011 2.146713 9.746080 5.204370 42 H 1.080769 6.922283 4.803366 8.247432 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443366 44 H 3.135141 8.478644 5.778256 8.578743 1.081214 45 H 9.135246 2.738687 11.322551 2.164548 9.573044 46 H 7.324628 4.028950 8.748528 2.148133 7.000872 47 H 10.886037 5.076698 13.148448 3.409854 10.946965 48 H 9.440799 5.892830 11.027259 3.411061 8.805995 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512711 8.386274 33 H 5.731532 4.910540 6.825360 6.149762 7.007735 34 H 7.024384 6.427575 8.244157 7.740421 8.562649 35 H 6.187678 4.660745 7.125542 5.841374 6.979672 36 H 7.661094 6.340285 8.715452 7.574308 8.680290 37 H 6.510421 5.573875 7.606954 6.818142 7.743850 38 H 6.874742 5.163528 7.721814 6.239503 7.448185 39 H 8.704006 6.881464 9.575350 7.946204 9.241389 40 H 11.149885 10.190493 12.375366 11.514552 12.545508 41 H 11.133035 9.363879 12.047857 10.426332 11.729276 42 H 9.279017 8.530660 10.407922 9.744427 10.622073 43 H 2.927627 4.311128 4.259504 5.312230 5.292658 44 H 9.750787 8.196499 10.477625 9.042415 10.155642 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322582 3.301124 0.000000 34 H 9.925582 2.578087 1.778482 0.000000 35 H 8.218937 3.061666 4.289301 4.727587 0.000000 36 H 9.955201 2.501237 4.743044 4.520134 1.775669 37 H 9.049725 2.483912 4.905945 4.855760 1.774302 38 H 8.613346 4.033232 2.566555 3.473929 3.486812 39 H 10.381136 4.310106 4.507686 4.621380 3.490809 40 H 13.895150 4.521077 6.126002 4.662601 6.452905 41 H 12.859393 5.808307 6.570001 6.159628 5.525929 42 H 11.905211 4.726798 3.641129 2.544267 6.711844 43 H 6.626690 5.172364 4.590704 5.262714 5.934192 44 H 11.147127 6.857672 4.779879 5.184206 7.047449 45 H 4.583094 6.842696 5.943346 7.047377 6.647498 46 H 4.597680 5.562931 4.412255 5.915275 3.817437 47 H 2.673674 8.957274 7.720340 9.090139 8.141653 48 H 2.673386 8.041525 6.636350 8.266550 6.066346 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671954 2.394813 0.000000 40 H 4.961518 6.181008 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195792 7.016029 4.496750 5.225011 4.233957 43 H 6.849211 5.674945 6.556668 8.261191 9.375904 44 H 7.091619 8.242642 3.648089 4.460362 6.723916 45 H 7.970103 6.712346 7.409530 9.223190 11.207069 46 H 5.513600 4.974494 4.242497 5.853898 9.416099 47 H 9.700365 8.515576 8.757384 10.637757 13.290271 48 H 7.821805 7.237734 6.324349 7.910288 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989928 0.000000 43 H 10.432904 7.586893 0.000000 44 H 5.409542 4.166842 9.274832 0.000000 45 H 11.589670 9.337606 2.281337 10.236733 0.000000 46 H 8.334577 7.935183 4.777526 7.400654 4.298856 47 H 13.105023 11.246251 4.716264 11.429161 2.459480 48 H 10.351815 10.135773 6.332065 8.995461 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932926150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390329531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2390 951. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001293 -0.000001732 -0.000001386 2 9 0.000000816 -0.000001182 0.000000975 3 9 -0.000000749 0.000000882 0.000002648 4 8 -0.000000538 0.000000761 0.000000555 5 7 0.000000129 -0.000000557 0.000002550 6 7 0.000000173 -0.000000128 -0.000001477 7 7 -0.000000076 0.000000117 0.000002597 8 7 0.000000337 -0.000000578 0.000004160 9 7 -0.000000759 0.000001255 -0.000003400 10 6 -0.000000139 0.000000003 0.000000591 11 6 0.000000088 -0.000000203 -0.000000646 12 6 0.000000508 -0.000000719 0.000001176 13 6 -0.000000329 0.000000226 0.000001161 14 6 -0.000000386 0.000000554 -0.000001268 15 6 0.000000461 -0.000000628 -0.000001067 16 6 0.000000293 -0.000000323 0.000001194 17 6 -0.000000675 0.000001091 0.000001657 18 6 0.000000434 -0.000000729 -0.000001801 19 6 0.000000200 -0.000000162 0.000001924 20 6 -0.000000970 0.000001350 0.000001921 21 6 0.000000709 -0.000000905 0.000003073 22 6 0.000001109 -0.000001586 -0.000001842 23 6 -0.000000525 0.000000666 0.000002266 24 6 0.000000259 -0.000000298 -0.000002183 25 6 -0.000000335 0.000000349 0.000003649 26 6 0.000000729 -0.000000779 -0.000002747 27 6 -0.000000345 0.000000641 -0.000002035 28 6 0.000000338 -0.000000298 -0.000003363 29 6 -0.000000390 0.000000980 -0.000002057 30 6 -0.000000172 0.000000543 -0.000002882 31 6 -0.000001006 0.000000740 -0.000002916 32 1 0.000000553 -0.000000729 -0.000000575 33 1 0.000000575 -0.000000796 0.000000884 34 1 0.000000953 -0.000001328 0.000001074 35 1 -0.000000736 0.000001064 -0.000001305 36 1 -0.000000561 0.000000841 -0.000000878 37 1 -0.000000218 0.000000351 -0.000002071 38 1 -0.000000590 0.000000818 0.000001278 39 1 -0.000001176 0.000001602 0.000001315 40 1 0.000000439 -0.000000671 0.000001973 41 1 -0.000001476 0.000001999 0.000002230 42 1 0.000001066 -0.000001462 0.000003002 43 1 0.000001532 -0.000002104 -0.000002218 44 1 -0.000000565 0.000000721 0.000004198 45 1 0.000001044 -0.000001458 -0.000003019 46 1 -0.000000676 0.000000937 -0.000001422 47 1 0.000000532 -0.000000767 -0.000003557 48 1 -0.000001179 0.000001634 -0.000001936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004198 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000054 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= 6.82D-12 DEPred=-1.05D-12 R=-6.47D+00 Trust test=-6.47D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.01450393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23811 0.76189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 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-0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D102 0.02246 0.00000 0.00000 -0.00000 0.00000 0.02246 D103 0.00784 -0.00000 0.00000 -0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 -0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D106 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 -0.00000 0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 -0.00000 0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 -0.00000 0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 -0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.213694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633119 2.627137 2 9 0 -3.562615 -1.017888 1.751500 3 9 0 -6.953655 -0.906178 -1.480703 4 8 0 -0.769905 0.275559 -1.203628 5 7 0 -2.138747 1.986178 0.763998 6 7 0 1.556315 -1.068445 0.257634 7 7 0 -1.855258 2.696686 -0.349359 8 7 0 -3.726387 3.486127 0.631545 9 7 0 8.613572 0.928091 -1.745834 10 6 0 -1.497814 -0.216163 -0.101790 11 6 0 -0.873092 -1.582562 0.305068 12 6 0 -1.381775 0.793726 1.068043 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802277 -2.536244 -0.888873 15 6 0 0.489298 -1.406002 0.914280 16 6 0 -3.934333 -0.803307 0.467788 17 6 0 -3.417790 -0.208294 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274495 -0.973796 0.158914 20 6 0 -4.752357 -0.368206 -2.134179 21 6 0 -3.260876 2.458874 1.325306 22 6 0 2.411824 -1.233727 2.402342 23 6 0 -5.660372 -0.748564 -1.155948 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836149 3.584628 -0.383363 26 6 0 5.139552 -0.645116 1.221766 27 6 0 3.982850 -0.109164 -0.832843 28 6 0 6.342448 -0.258817 0.652504 29 6 0 5.180365 0.278296 -1.413947 30 6 0 6.367814 0.206432 -0.671252 31 6 0 7.605535 0.603997 -1.263516 32 1 0 -1.531104 -2.008903 1.069145 33 1 0 -0.331255 1.063730 1.198448 34 1 0 -1.765294 0.383510 2.000839 35 1 0 -0.133750 -2.135238 -1.652112 36 1 0 -1.794006 -2.674813 -1.327443 37 1 0 -0.424510 -3.511286 -0.570401 38 1 0 -0.985364 1.225226 -1.278095 39 1 0 -2.686365 0.082965 -2.517840 40 1 0 -5.988726 -1.269228 0.918743 41 1 0 -5.088820 -0.202966 -3.151951 42 1 0 -3.686954 2.035994 2.224022 43 1 0 3.095115 -1.209375 3.239905 44 1 0 -2.900658 4.328061 -1.165776 45 1 0 5.137209 -1.017644 2.241109 46 1 0 3.057378 -0.055808 -1.396106 47 1 0 7.264100 -0.319610 1.222225 48 1 0 5.204005 0.638206 -2.437600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545742 4.266734 6.301749 0.000000 5 N 4.998347 3.467993 6.048781 2.944741 0.000000 6 N 2.562173 5.332695 8.687217 3.058257 4.820851 7 N 5.869877 4.596383 6.344622 2.787404 1.350834 8 N 7.094535 4.644058 5.845442 4.734595 2.188148 9 N 9.345255 12.817087 15.677161 9.421752 11.091941 10 C 3.815813 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593751 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110528 6.391152 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983081 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618400 3.615847 2.751123 3.589418 18 C 2.536747 6.255104 9.944523 4.298704 5.638445 19 C 6.554623 2.338548 2.347870 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883935 3.515759 5.730085 4.167410 1.340777 22 C 1.712540 6.013660 10.143842 5.040274 5.810306 23 C 7.505852 3.595327 1.342716 4.996776 4.854570 24 C 3.975753 7.623686 11.078774 5.079777 6.603562 25 C 7.016614 5.125286 6.190748 3.986494 2.087547 26 C 4.702805 8.726242 12.394238 6.453825 7.752864 27 C 4.966829 8.027369 10.984630 4.782695 6.664406 28 C 6.077177 9.994711 13.481691 7.369962 8.774001 29 C 6.285541 9.388283 12.191877 5.953986 7.824942 30 C 6.759532 10.294762 13.392335 7.157879 8.808463 31 C 8.184086 11.681114 14.638914 8.382091 10.048496 32 H 2.797450 2.361093 6.092765 3.311146 4.052532 33 H 3.241728 3.883386 7.410436 2.565851 2.075255 34 H 3.293173 2.292695 6.379931 3.357240 2.058589 35 H 4.400683 4.958847 6.931888 2.533333 5.181088 36 H 4.822418 3.918325 5.456512 3.125509 5.120333 37 H 3.893452 4.632058 7.088368 3.854929 5.911120 38 H 5.145228 4.566424 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780645 3.092723 5.749148 4.832918 2.128638 43 H 2.449417 6.824764 11.106478 6.073582 6.613244 44 H 7.958334 6.125999 6.627460 4.578680 3.128731 45 H 4.435366 8.713591 12.651217 6.959352 8.009016 46 H 4.893292 7.393060 10.047440 3.846419 5.986273 47 H 6.780830 10.862113 14.484282 8.413336 9.692273 48 H 7.109438 9.856208 12.292659 6.110793 8.123008 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985047 2.255330 0.000000 9 N 7.602954 10.708616 12.824588 0.000000 10 C 3.191124 2.945122 4.383066 10.307876 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571669 2.419601 3.596771 10.384744 1.549791 13 C 4.631379 3.311417 4.125774 11.733301 1.531780 14 C 3.005307 5.365016 6.865205 10.069469 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501062 4.152136 4.297592 12.858762 2.570172 17 C 5.440751 3.592335 4.418363 12.084938 2.544919 18 C 1.375819 5.982480 7.793490 6.859209 4.382318 19 C 6.832179 5.042020 4.744568 14.146507 3.860738 20 C 6.783101 4.579556 4.853630 13.434257 3.840023 21 C 6.065248 2.199277 1.324105 12.360328 3.507252 22 C 2.314948 6.420902 7.942945 7.768043 4.753039 23 C 7.360782 5.196078 4.986786 14.384179 4.326845 24 C 2.448970 6.709132 8.678067 5.391744 5.484665 25 C 6.430841 1.323535 1.353612 11.832566 4.039361 26 C 3.734748 7.909705 9.799001 4.832229 6.781625 27 C 2.827974 6.495387 8.631505 4.832498 5.530241 28 C 4.870163 8.771607 10.742740 3.509812 7.876578 29 C 4.212082 7.515447 9.685270 3.509884 6.823806 30 C 5.063464 8.597900 10.693296 2.592093 7.897530 31 C 6.457865 9.732504 11.845269 1.163531 9.213753 32 H 3.327937 4.925424 5.933474 10.929981 2.141521 33 H 2.999037 2.717505 4.209074 9.417915 2.165549 34 H 4.022439 3.298834 3.917536 11.047849 2.202771 35 H 2.764326 5.292282 7.051374 9.268679 2.819046 36 H 4.039497 5.460164 6.747511 11.021508 2.763135 37 H 3.252197 6.374544 7.830125 10.137881 3.497058 38 H 3.752269 1.945369 4.033808 9.614917 1.929741 39 H 5.198975 3.496368 4.752029 11.357764 2.709138 40 H 7.576610 5.867036 5.273903 15.005175 4.724269 41 H 7.518787 5.168988 5.457149 13.820709 4.711580 42 H 6.402819 3.227060 2.154165 12.972669 3.908190 43 H 3.358825 7.255779 8.682407 7.738199 5.766142 44 H 7.142338 2.102566 2.149662 12.019723 4.873399 45 H 4.093844 8.330748 10.071643 5.636195 7.082025 46 H 2.452240 5.727642 7.916826 5.653464 4.738221 47 H 5.836951 9.732965 11.645744 3.491018 8.861989 48 H 4.845884 7.644035 9.863174 3.491092 7.148449 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803707 2.523871 3.402003 5.991536 5.400927 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527321 6.982493 5.318025 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153945 6.679940 8.288188 6.583046 4.722114 27 C 5.200570 5.762619 6.971118 5.365752 4.115718 28 C 7.344184 7.806672 9.382509 7.655691 5.970253 29 C 6.562176 7.034744 8.236540 6.632446 5.501238 30 C 7.522262 7.964056 9.362694 7.679833 6.298477 31 C 8.895427 9.286760 10.656459 8.982916 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076710 35 H 2.163940 4.187558 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881456 2.131143 3.614357 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969321 2.862406 3.711431 6.238336 5.568110 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339646 6.866899 8.569954 6.883344 4.849163 46 H 4.546820 5.147797 6.111174 4.615927 3.708901 47 H 8.285537 8.718626 10.374657 8.627667 6.868262 48 H 7.027457 7.462320 8.476185 6.967862 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090587 6.840101 4.147090 4.710089 22 C 6.648419 7.243110 1.373371 8.011245 8.523770 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880783 7.709656 1.467740 9.232262 9.085486 25 C 4.602656 4.080860 7.279434 5.197964 4.728859 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053276 7.460675 2.478545 9.350380 8.835407 28 C 10.292852 10.057034 3.777479 11.649386 11.439942 29 C 9.369553 8.619361 3.758526 10.646396 9.979763 30 C 10.413991 9.856070 4.267157 11.731389 11.230698 31 C 11.753573 11.064912 5.695692 13.054039 12.426614 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468718 3.612505 5.446813 5.718653 34 H 2.909211 4.161338 4.713275 4.189208 5.156161 35 H 4.551093 3.809521 4.075132 5.572793 4.968533 36 H 3.362497 2.986333 5.339819 4.149279 3.837069 37 H 4.553004 4.616685 4.323594 5.522057 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347714 4.591189 7.109605 3.980427 5.090107 43 H 7.567210 8.278963 2.219678 8.921793 9.548360 44 H 5.483426 4.605832 7.994876 5.958154 5.140187 45 H 9.245728 9.484179 2.740928 10.617959 10.833672 46 H 7.274398 6.487872 2.665989 8.525309 7.850752 47 H 11.234235 11.094219 4.655314 12.600594 12.476500 48 H 9.696827 8.688767 4.628169 10.915100 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859908 2.536360 9.745297 0.000000 25 C 2.089800 7.649700 5.229692 8.000087 0.000000 26 C 8.956153 3.029971 11.059050 1.403609 9.169459 27 C 7.982731 3.768181 9.669796 1.403615 7.768196 28 C 10.003116 4.411596 12.148170 2.425137 10.004585 29 C 9.138544 4.951272 10.892318 2.425992 8.732608 30 C 10.088182 5.212571 12.075770 2.799652 9.808569 31 C 11.323492 6.617429 13.335115 4.228213 10.894384 32 H 4.797787 4.233792 4.856990 5.688928 5.924569 33 H 3.247337 3.775202 6.101400 4.630883 3.889929 34 H 2.645799 4.497218 5.139896 5.981291 4.132591 35 H 6.304745 4.871475 5.719493 4.864051 6.452097 36 H 5.961839 5.803192 4.323035 6.375248 6.415446 37 H 6.876154 4.697794 5.948929 5.370464 7.496865 38 H 3.671177 5.579691 5.076068 5.536369 3.129334 39 H 4.554644 7.206483 3.375042 7.309911 4.103666 40 H 4.637370 8.530625 2.164082 9.965340 5.932465 41 H 5.520200 9.390011 2.146713 9.746081 5.204372 42 H 1.080769 6.922281 4.803368 8.247427 3.149698 43 H 7.584219 1.081200 9.807876 2.945859 8.443367 44 H 3.135141 8.478645 5.778256 8.578741 1.081214 45 H 9.135246 2.738688 11.322551 2.164548 9.573046 46 H 7.324619 4.028950 8.748528 2.148134 7.000863 47 H 10.886033 5.076698 13.148448 3.409854 10.946964 48 H 9.440789 5.892829 11.027259 3.411061 8.805984 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810349 6.134350 8.076460 7.512712 8.386274 33 H 5.731530 4.910532 6.825357 6.149754 7.007729 34 H 7.024381 6.427568 8.244153 7.740414 8.562644 35 H 6.187678 4.660748 7.125542 5.841377 6.979673 36 H 7.661094 6.340288 8.715452 7.574311 8.680292 37 H 6.510421 5.573880 7.606956 6.818147 7.743854 38 H 6.874742 5.163525 7.721814 6.239499 7.448183 39 H 8.704007 6.881465 9.575351 7.946205 9.241390 40 H 11.149884 10.190492 12.375365 11.514550 12.545506 41 H 11.133037 9.363881 12.047858 10.426334 11.729277 42 H 9.279013 8.530652 10.407917 9.744418 10.622066 43 H 2.927627 4.311128 4.259504 5.312229 5.292657 44 H 9.750786 8.196492 10.477623 9.042407 10.155637 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322575 3.301125 0.000000 34 H 9.925576 2.578087 1.778482 0.000000 35 H 8.218939 3.061666 4.289300 4.727587 0.000000 36 H 9.955203 2.501238 4.743044 4.520135 1.775669 37 H 9.049729 2.483912 4.905945 4.855760 1.774302 38 H 8.613344 4.033232 2.566555 3.473929 3.486811 39 H 10.381138 4.310105 4.507686 4.621380 3.490810 40 H 13.895149 4.521077 6.126002 4.662601 6.452907 41 H 12.859395 5.808306 6.570001 6.159629 5.525931 42 H 11.905203 4.726799 3.641129 2.544267 6.711845 43 H 6.626689 5.172364 4.590705 5.262713 5.934192 44 H 11.147121 6.857672 4.779879 5.184206 7.047449 45 H 4.583094 6.842696 5.943346 7.047376 6.647496 46 H 4.597680 5.562931 4.412245 5.915268 3.817442 47 H 2.673674 8.957274 7.720338 9.090136 8.141653 48 H 2.673386 8.041525 6.636340 8.266543 6.066351 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133478 4.671953 2.394814 0.000000 40 H 4.961521 6.181009 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195794 7.016029 4.496750 5.225013 4.233958 43 H 6.849211 5.674944 6.556670 8.261192 9.375903 44 H 7.091619 8.242642 3.648089 4.460363 6.723915 45 H 7.970102 6.712344 7.409532 9.223191 11.207068 46 H 5.513604 4.974501 4.242491 5.853898 9.416098 47 H 9.700365 8.515576 8.757384 10.637759 13.290270 48 H 7.821809 7.237741 6.324344 7.910289 11.839787 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432905 7.586891 0.000000 44 H 5.409543 4.166842 9.274833 0.000000 45 H 11.589671 9.337604 2.281338 10.236735 0.000000 46 H 8.334578 7.935174 4.777525 7.400645 4.298856 47 H 13.105025 11.246246 4.716265 11.429160 2.459480 48 H 10.351817 10.135763 6.332064 8.995450 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933681296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391084701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1336. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2251 2166. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001249 -0.000001728 -0.000001388 2 9 0.000000834 -0.000001202 0.000001020 3 9 -0.000000683 0.000000882 0.000002665 4 8 -0.000000535 0.000000775 0.000000563 5 7 0.000000311 -0.000000556 0.000002370 6 7 0.000000167 -0.000000163 -0.000001386 7 7 -0.000000155 0.000000195 0.000002645 8 7 0.000000275 -0.000000481 0.000004056 9 7 -0.000000861 0.000001197 -0.000003355 10 6 -0.000000058 0.000000037 0.000000587 11 6 0.000000152 -0.000000224 -0.000000611 12 6 0.000000509 -0.000000725 0.000001184 13 6 -0.000000215 0.000000257 0.000001144 14 6 -0.000000379 0.000000560 -0.000001257 15 6 0.000000458 -0.000000605 -0.000001124 16 6 0.000000243 -0.000000355 0.000001322 17 6 -0.000000794 0.000001113 0.000001501 18 6 0.000000516 -0.000000694 -0.000001850 19 6 0.000000103 -0.000000176 0.000001856 20 6 -0.000000986 0.000001339 0.000001983 21 6 0.000000624 -0.000000912 0.000003126 22 6 0.000001142 -0.000001559 -0.000001920 23 6 -0.000000509 0.000000684 0.000002187 24 6 0.000000244 -0.000000298 -0.000002176 25 6 -0.000000233 0.000000235 0.000003697 26 6 0.000000549 -0.000000765 -0.000002783 27 6 -0.000000405 0.000000557 -0.000001877 28 6 0.000000294 -0.000000420 -0.000002977 29 6 -0.000000763 0.000000960 -0.000002254 30 6 -0.000000378 0.000000466 -0.000002770 31 6 -0.000000335 0.000000974 -0.000003236 32 1 0.000000529 -0.000000732 -0.000000570 33 1 0.000000559 -0.000000806 0.000000878 34 1 0.000000938 -0.000001346 0.000001105 35 1 -0.000000736 0.000001068 -0.000001310 36 1 -0.000000580 0.000000837 -0.000000888 37 1 -0.000000220 0.000000356 -0.000002075 38 1 -0.000000603 0.000000806 0.000001291 39 1 -0.000001169 0.000001610 0.000001330 40 1 0.000000449 -0.000000678 0.000001984 41 1 -0.000001457 0.000001999 0.000002266 42 1 0.000001024 -0.000001509 0.000003077 43 1 0.000001530 -0.000002105 -0.000002210 44 1 -0.000000574 0.000000718 0.000004216 45 1 0.000001068 -0.000001424 -0.000003042 46 1 -0.000000627 0.000000930 -0.000001430 47 1 0.000000609 -0.000000737 -0.000003561 48 1 -0.000001121 0.000001642 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004216 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000020 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= 5.91D-12 DEPred=-3.21D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 8.98D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.17069133D-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= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 -0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 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2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12621 0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34133 D8 3.00613 0.00000 0.00000 -0.00000 -0.00000 3.00613 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01168 -0.00000 0.00000 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D119 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 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 0.000020 0.000004 NO Predicted change in Energy=-1.583621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633098 2.627139 2 9 0 -3.562619 -1.017899 1.751494 3 9 0 -6.953648 -0.906187 -1.480721 4 8 0 -0.769903 0.275577 -1.203616 5 7 0 -2.138762 1.986178 0.764013 6 7 0 1.556319 -1.068441 0.257634 7 7 0 -1.855270 2.696694 -0.349338 8 7 0 -3.726413 3.486115 0.631557 9 7 0 8.613584 0.928052 -1.745849 10 6 0 -1.497815 -0.216155 -0.101784 11 6 0 -0.873089 -1.582554 0.305069 12 6 0 -1.381784 0.793729 1.068055 13 6 0 -2.971742 -0.418636 -0.466324 14 6 0 -0.802271 -2.536230 -0.888876 15 6 0 0.489301 -1.405992 0.914280 16 6 0 -3.934333 -0.803313 0.467781 17 6 0 -3.417785 -0.208285 -1.772193 18 6 0 2.655893 -0.964227 1.077972 19 6 0 -5.274494 -0.973806 0.158902 20 6 0 -4.752350 -0.368200 -2.134186 21 6 0 -3.260898 2.458862 1.325316 22 6 0 2.411826 -1.233709 2.402343 23 6 0 -5.660367 -0.748569 -1.155960 24 6 0 3.943027 -0.572128 0.491621 25 6 0 -2.836168 3.584629 -0.383344 26 6 0 5.139554 -0.645097 1.221770 27 6 0 3.982859 -0.109191 -0.832855 28 6 0 6.342451 -0.258807 0.652505 29 6 0 5.180376 0.278258 -1.413963 30 6 0 6.367822 0.206413 -0.671261 31 6 0 7.605546 0.603967 -1.263529 32 1 0 -1.531099 -2.008900 1.069144 33 1 0 -0.331266 1.063737 1.198463 34 1 0 -1.765304 0.383506 2.000847 35 1 0 -0.133747 -2.135219 -1.652115 36 1 0 -1.794000 -2.674802 -1.327446 37 1 0 -0.424500 -3.511272 -0.570409 38 1 0 -0.985367 1.225242 -1.278080 39 1 0 -2.686359 0.082983 -2.517837 40 1 0 -5.988725 -1.269246 0.918727 41 1 0 -5.088811 -0.202956 -3.151958 42 1 0 -3.686979 2.035974 2.224027 43 1 0 3.095116 -1.209354 3.239908 44 1 0 -2.900677 4.328066 -1.165753 45 1 0 5.137208 -1.017601 2.241122 46 1 0 3.057389 -0.055850 -1.396123 47 1 0 7.264101 -0.319585 1.222231 48 1 0 5.204019 0.638146 -2.437623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545733 4.266734 6.301749 0.000000 5 N 4.998336 3.467992 6.048780 2.944741 0.000000 6 N 2.562173 5.332701 8.687217 3.058259 4.820865 7 N 5.869865 4.596383 6.344623 2.787404 1.350834 8 N 7.094526 4.644053 5.845433 4.734592 2.188148 9 N 9.345256 12.817100 15.677162 9.421761 11.091978 10 C 3.815807 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105568 6.373359 2.395710 3.814237 12 C 3.593741 2.916355 6.358587 2.409019 1.444781 13 C 4.998339 2.372123 4.137907 2.423556 2.826786 14 C 3.952743 4.110523 6.391146 2.829552 4.997042 15 C 1.749197 4.155670 7.834750 2.983078 4.293729 16 C 5.234937 1.353564 3.594927 3.737805 3.330629 17 C 6.233196 3.618400 3.615847 2.751123 3.589416 18 C 2.536747 6.255111 9.944524 4.298702 5.638455 19 C 6.554625 2.338549 2.347870 4.869163 4.354364 20 C 7.394287 4.115346 2.358422 4.140084 4.557796 21 C 5.883926 3.515755 5.730078 4.167408 1.340777 22 C 1.712540 6.013665 10.143843 5.040267 5.810305 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623694 11.078775 5.079778 6.603581 25 C 7.016602 5.125284 6.190744 3.986493 2.087547 26 C 4.702805 8.726248 12.394239 6.453823 7.752872 27 C 4.966830 8.027382 10.984631 4.782705 6.664443 28 C 6.077177 9.994719 13.481691 7.369962 8.774016 29 C 6.285542 9.388296 12.191879 5.953997 7.824983 30 C 6.759533 10.294773 13.392336 7.157885 8.808493 31 C 8.184088 11.681126 14.638916 8.382099 10.048530 32 H 2.797451 2.361092 6.092768 3.311147 4.052531 33 H 3.241715 3.883387 7.410436 2.565850 2.075255 34 H 3.293165 2.292696 6.379932 3.357240 2.058589 35 H 4.400689 4.958843 6.931878 2.533334 5.181088 36 H 4.822422 3.918317 5.456505 3.125514 5.120331 37 H 3.893462 4.632055 7.088364 3.854929 5.911120 38 H 5.145217 4.566424 6.340697 0.976644 2.465662 39 H 6.426910 4.495215 4.501535 2.331753 3.833087 40 H 6.972803 2.577337 2.611558 5.841825 5.044199 41 H 8.346995 5.199734 2.600997 4.762141 5.369351 42 H 5.780638 3.092716 5.749138 4.832915 2.128637 43 H 2.449416 6.824768 11.106480 6.073574 6.613241 44 H 7.958322 6.125998 6.627457 4.578679 3.128731 45 H 4.435366 8.713594 12.651218 6.959346 8.009012 46 H 4.893292 7.393074 10.047442 3.846436 5.986322 47 H 6.780830 10.862119 14.484282 8.413334 9.692283 48 H 7.109439 9.856223 12.292660 6.110809 8.123060 6 7 8 9 10 6 N 0.000000 7 N 5.116991 0.000000 8 N 6.985059 2.255330 0.000000 9 N 7.602954 10.708653 12.824635 0.000000 10 C 3.191130 2.945123 4.383063 10.307888 0.000000 11 C 2.483664 4.439020 5.825758 10.025287 1.556553 12 C 3.571682 2.419601 3.596770 10.384772 1.549791 13 C 4.631382 3.311417 4.125767 11.733309 1.531780 14 C 3.005302 5.365017 6.865199 10.069458 2.546771 15 C 1.297557 4.891398 6.464123 8.861604 2.529175 16 C 5.501065 4.152136 4.297586 12.858772 2.570171 17 C 5.440752 3.592335 4.418354 12.084941 2.544919 18 C 1.375819 5.982487 7.793501 6.859210 4.382320 19 C 6.832182 5.042021 4.744561 14.146514 3.860738 20 C 6.783100 4.579556 4.853620 13.434258 3.840023 21 C 6.065261 2.199277 1.324105 12.360371 3.507249 22 C 2.314948 6.420897 7.942946 7.768044 4.753037 23 C 7.360783 5.196079 4.986777 14.384182 4.326845 24 C 2.448970 6.709148 8.678089 5.391745 5.484671 25 C 6.430852 1.323535 1.353612 11.832609 4.039360 26 C 3.734749 7.909710 9.799012 4.832230 6.781627 27 C 2.827972 6.495424 8.631547 4.832498 5.530253 28 C 4.870163 8.771620 10.742760 3.509812 7.876582 29 C 4.212081 7.515489 9.685318 3.509885 6.823819 30 C 5.063464 8.597929 10.693333 2.592093 7.897539 31 C 6.457866 9.732538 11.845312 1.163531 9.213763 32 H 3.327936 4.925423 5.933471 10.929980 2.141522 33 H 2.999053 2.717504 4.209075 9.417947 2.165549 34 H 4.022452 3.298834 3.917536 11.047876 2.202771 35 H 2.764323 5.292282 7.051368 9.268668 2.819045 36 H 4.039494 5.460166 6.747503 11.021498 2.763135 37 H 3.252188 6.374545 7.830120 10.137861 3.497058 38 H 3.752275 1.945370 4.033806 9.614935 1.929741 39 H 5.198974 3.496367 4.752021 11.357765 2.709139 40 H 7.576613 5.867037 5.273896 15.005183 4.724269 41 H 7.518785 5.168988 5.457138 13.820707 4.711580 42 H 6.402833 3.227060 2.154165 12.972712 3.908186 43 H 3.358825 7.255772 8.682406 7.738202 5.766139 44 H 7.142348 2.102566 2.149662 12.019768 4.873397 45 H 4.093846 8.330740 10.071640 5.636195 7.082024 46 H 2.452237 5.727694 7.916879 5.653465 4.738238 47 H 5.836952 9.732970 11.645757 3.491018 8.861992 48 H 4.845881 7.644091 9.863235 3.491093 7.148466 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891950 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827967 4.486771 17 C 3.560774 3.635428 1.395885 3.611162 4.890497 18 C 3.665164 4.403788 5.861126 4.277685 2.217223 19 C 4.445706 4.370804 2.449854 4.851781 5.829126 20 C 4.740600 4.792196 2.440261 4.674855 6.151834 21 C 4.803705 2.523871 3.401997 5.991531 5.400930 22 C 3.912917 4.503588 6.154380 4.781120 2.437235 23 C 5.074265 5.062726 2.795202 5.183451 6.522002 24 C 4.924504 5.527337 6.982496 5.318019 3.578016 25 C 5.570222 3.465677 4.006420 6.469715 6.135868 26 C 6.153946 6.679948 8.288189 6.583047 4.722115 27 C 5.200568 5.762649 6.971125 5.365737 4.115717 28 C 7.344184 7.806685 9.382512 7.655689 5.970254 29 C 6.562175 7.034776 8.236548 6.632430 5.501237 30 C 7.522262 7.964080 9.362700 7.679824 6.298477 31 C 8.895427 9.286786 10.656466 8.982905 7.708679 32 H 1.094787 2.806603 2.638570 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187911 2.617948 34 H 2.745378 1.088793 2.861094 4.219335 3.076714 35 H 2.163940 4.187560 3.522353 1.090994 2.739771 36 H 2.169375 4.235452 2.686799 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728871 39 H 3.745765 3.881455 2.131143 3.614357 4.907269 40 H 5.161828 5.049957 3.426965 5.636664 6.479471 41 H 5.623756 5.704729 3.426533 5.379603 7.006919 42 H 4.969318 2.862406 3.711423 6.238329 5.568112 43 H 4.949668 5.363946 7.153192 5.830702 3.498211 44 H 6.419491 4.448424 4.798483 7.183212 6.978389 45 H 6.339649 6.866896 8.569953 6.883352 4.849165 46 H 4.546817 5.147837 6.111184 4.615904 3.708898 47 H 8.285539 8.718634 10.374658 8.627668 6.868263 48 H 7.027455 7.462358 8.476195 6.967841 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620371 6.751626 0.000000 19 C 1.385823 2.786129 7.983472 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439574 4.090580 6.840113 4.147084 4.710081 22 C 6.648421 7.243108 1.373371 8.011248 8.523768 23 C 2.370385 2.387640 8.613777 1.388701 1.387840 24 C 7.880788 7.709656 1.467740 9.232266 9.085485 25 C 4.602654 4.080855 7.279442 5.197961 4.728855 26 C 9.106534 9.076490 2.508205 10.473306 10.449349 27 C 8.053285 7.460678 2.478545 9.350387 8.835408 28 C 10.292857 10.057034 3.777479 11.649390 11.439940 29 C 9.369562 8.619364 3.758526 10.646402 9.979764 30 C 10.413999 9.856071 4.267157 11.731395 11.230698 31 C 11.753581 11.064914 5.695693 13.054045 12.426615 32 H 2.755106 3.856812 4.315359 3.989106 4.830081 33 H 4.123331 4.468717 3.612517 5.446813 5.718652 34 H 2.909213 4.161339 4.713286 4.189210 5.156162 35 H 4.551087 3.809514 4.075131 5.572785 4.968525 36 H 3.362490 2.986333 5.339818 4.149271 3.837066 37 H 4.553001 4.616684 4.323589 5.522053 5.572665 38 H 3.982395 2.866323 4.858346 5.029647 4.178773 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651464 1.083857 3.414789 41 H 3.846526 2.167050 8.857329 3.404479 1.084606 42 H 3.347705 4.591180 7.109619 3.980417 5.090097 43 H 7.567213 8.278960 2.219678 8.921796 9.548358 44 H 5.483424 4.605828 7.994883 5.958152 5.140182 45 H 9.245730 9.484176 2.740929 10.617961 10.833670 46 H 7.274409 6.487877 2.665988 8.525317 7.850754 47 H 11.234239 11.094218 4.655315 12.600597 12.476499 48 H 9.696838 8.688772 4.628169 10.915107 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711878 8.834997 0.000000 24 C 7.859929 2.536360 9.745298 0.000000 25 C 2.089800 7.649697 5.229689 8.000105 0.000000 26 C 8.956165 3.029970 11.059051 1.403609 9.169467 27 C 7.982771 3.768182 9.669799 1.403615 7.768237 28 C 10.003136 4.411597 12.148171 2.425137 10.004601 29 C 9.138589 4.951273 10.892321 2.425993 8.732654 30 C 10.088217 5.212572 12.075772 2.799653 9.808602 31 C 11.323531 6.617431 13.335118 4.228214 10.894423 32 H 4.797784 4.233792 4.856993 5.688928 5.924567 33 H 3.247339 3.775200 6.101399 4.630903 3.889928 34 H 2.645799 4.497220 5.139897 5.981307 4.132591 35 H 6.304740 4.871478 5.719484 4.864047 6.452094 36 H 5.961832 5.803193 4.323028 6.375243 6.415444 37 H 6.876150 4.697797 5.948925 5.370453 7.496863 38 H 3.671176 5.579683 5.076069 5.536375 3.129333 39 H 4.554637 7.206479 3.375042 7.309909 4.103661 40 H 4.637364 8.530629 2.164082 9.965345 5.932463 41 H 5.520192 9.390008 2.146713 9.746079 5.204366 42 H 1.080769 6.922286 4.803358 8.247449 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443362 44 H 3.135141 8.478640 5.778253 8.578758 1.081214 45 H 9.135244 2.738686 11.322552 2.164548 9.573039 46 H 7.324668 4.028951 8.748532 2.148133 7.000916 47 H 10.886047 5.076698 13.148449 3.409854 10.946972 48 H 9.440845 5.892831 11.027263 3.411061 8.806045 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810350 6.134348 8.076460 7.512710 8.386273 33 H 5.731539 4.910570 6.825372 6.149793 7.007758 34 H 7.024389 6.427597 8.244166 7.740444 8.562667 35 H 6.187680 4.660732 7.125541 5.841361 6.979665 36 H 7.661095 6.340275 8.715451 7.574297 8.680284 37 H 6.510420 5.573854 7.606949 6.818120 7.743836 38 H 6.874742 5.163546 7.721818 6.239522 7.448196 39 H 8.704004 6.881466 9.575349 7.946207 9.241390 40 H 11.149888 10.190499 12.375370 11.514558 12.545513 41 H 11.133033 9.363879 12.047855 10.426332 11.729274 42 H 9.279027 8.530691 10.407938 9.744461 10.622101 43 H 2.927626 4.311130 4.259505 5.312232 5.292660 44 H 9.750792 8.196533 10.477638 9.042455 10.155670 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322607 3.301124 0.000000 34 H 9.925602 2.578086 1.778482 0.000000 35 H 8.218929 3.061666 4.289304 4.727588 0.000000 36 H 9.955194 2.501237 4.743045 4.520133 1.775669 37 H 9.049709 2.483912 4.905947 4.855761 1.774302 38 H 8.613360 4.033232 2.566553 3.473929 3.486812 39 H 10.381138 4.310108 4.507685 4.621381 3.490805 40 H 13.895156 4.521078 6.126002 4.662603 6.452899 41 H 12.859392 5.808309 6.570000 6.159630 5.525923 42 H 11.905243 4.726793 3.641131 2.544267 6.711839 43 H 6.626692 5.172364 4.590701 5.262713 5.934195 44 H 11.147161 6.857671 4.779879 5.184206 7.047447 45 H 4.583094 6.842698 5.943342 7.047375 6.647506 46 H 4.597681 5.562928 4.412294 5.915303 3.817415 47 H 2.673675 8.957275 7.720347 9.090145 8.141656 48 H 2.673387 8.041523 6.636387 8.266579 6.066327 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983299 4.821819 0.000000 39 H 3.133482 4.671954 2.394813 0.000000 40 H 4.961511 6.181004 6.006832 4.954202 0.000000 41 H 4.504957 6.274165 4.731746 2.501128 4.303173 42 H 6.195783 7.016024 4.496748 5.225006 4.233949 43 H 6.849213 5.674948 6.556661 8.261187 9.375907 44 H 7.091618 8.242641 3.648089 4.460359 6.723913 45 H 7.970109 6.712354 7.409524 9.223187 11.207071 46 H 5.513584 4.974465 4.242524 5.853902 9.416106 47 H 9.700366 8.515575 8.757384 10.637756 13.290274 48 H 7.821790 7.237706 6.324375 7.910292 11.839796 41 42 43 44 45 41 H 0.000000 42 H 5.989921 0.000000 43 H 10.432902 7.586895 0.000000 44 H 5.409538 4.166842 9.274827 0.000000 45 H 11.589669 9.337606 2.281333 10.236726 0.000000 46 H 8.334577 7.935220 4.777528 7.400700 4.298856 47 H 13.105021 11.246263 4.716264 11.429167 2.459480 48 H 10.351815 10.135815 6.332068 8.995514 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931106472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388509652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1538 434. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001158 -0.000001735 -0.000001541 2 9 0.000000809 -0.000001208 0.000001060 3 9 -0.000000592 0.000000887 0.000002717 4 8 -0.000000555 0.000000701 0.000000472 5 7 0.000000571 -0.000000668 0.000002230 6 7 0.000000132 -0.000000113 -0.000001369 7 7 -0.000000273 0.000000266 0.000002656 8 7 0.000000330 -0.000000260 0.000003960 9 7 -0.000000770 0.000001257 -0.000003411 10 6 0.000000135 -0.000000025 0.000000680 11 6 0.000000202 -0.000000114 -0.000000573 12 6 0.000000552 -0.000000679 0.000001239 13 6 -0.000000088 0.000000317 0.000000982 14 6 -0.000000356 0.000000484 -0.000001301 15 6 0.000000432 -0.000000665 -0.000000967 16 6 0.000000079 -0.000000441 0.000001560 17 6 -0.000000965 0.000001112 0.000001306 18 6 0.000000432 -0.000000754 -0.000001918 19 6 0.000000081 -0.000000169 0.000001850 20 6 -0.000001024 0.000001306 0.000002099 21 6 0.000000547 -0.000000949 0.000003161 22 6 0.000001201 -0.000001568 -0.000001836 23 6 -0.000000500 0.000000752 0.000001994 24 6 0.000000324 -0.000000277 -0.000002165 25 6 -0.000000316 0.000000122 0.000003783 26 6 0.000000688 -0.000000763 -0.000002800 27 6 -0.000000354 0.000000641 -0.000002040 28 6 0.000000282 -0.000000399 -0.000003080 29 6 -0.000000596 0.000000952 -0.000002120 30 6 -0.000000233 0.000000563 -0.000002914 31 6 -0.000000846 0.000000772 -0.000002970 32 1 0.000000533 -0.000000724 -0.000000580 33 1 0.000000526 -0.000000794 0.000000896 34 1 0.000000905 -0.000001376 0.000001085 35 1 -0.000000733 0.000001078 -0.000001309 36 1 -0.000000587 0.000000839 -0.000000884 37 1 -0.000000233 0.000000378 -0.000002067 38 1 -0.000000613 0.000000837 0.000001319 39 1 -0.000001125 0.000001596 0.000001367 40 1 0.000000447 -0.000000677 0.000002002 41 1 -0.000001450 0.000001993 0.000002279 42 1 0.000000988 -0.000001498 0.000003135 43 1 0.000001571 -0.000002091 -0.000002200 44 1 -0.000000567 0.000000707 0.000004215 45 1 0.000001056 -0.000001456 -0.000003027 46 1 -0.000000625 0.000000945 -0.000001424 47 1 0.000000573 -0.000000757 -0.000003566 48 1 -0.000001154 0.000001658 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000050 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 2.41D-11 DEPred=-1.58D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.31712386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14425 0.85575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 0.00000 -0.00000 2.65020 R50 2.05099 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 0.000016 0.000004 NO Predicted change in Energy=-1.337806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633114 2.627138 2 9 0 -3.562617 -1.017891 1.751499 3 9 0 -6.953653 -0.906181 -1.480708 4 8 0 -0.769904 0.275563 -1.203625 5 7 0 -2.138751 1.986178 0.764001 6 7 0 1.556316 -1.068444 0.257635 7 7 0 -1.855261 2.696688 -0.349355 8 7 0 -3.726392 3.486125 0.631547 9 7 0 8.613574 0.928082 -1.745838 10 6 0 -1.497814 -0.216161 -0.101788 11 6 0 -0.873092 -1.582560 0.305069 12 6 0 -1.381777 0.793727 1.068046 13 6 0 -2.971743 -0.418640 -0.466324 14 6 0 -0.802276 -2.536241 -0.888873 15 6 0 0.489298 -1.405999 0.914281 16 6 0 -3.934333 -0.803309 0.467786 17 6 0 -3.417789 -0.208293 -1.772192 18 6 0 2.655891 -0.964233 1.077972 19 6 0 -5.274495 -0.973799 0.158911 20 6 0 -4.752356 -0.368205 -2.134181 21 6 0 -3.260881 2.458873 1.325308 22 6 0 2.411825 -1.233722 2.402342 23 6 0 -5.660371 -0.748566 -1.155951 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836153 3.584629 -0.383359 26 6 0 5.139553 -0.645114 1.221766 27 6 0 3.982852 -0.109167 -0.832845 28 6 0 6.342449 -0.258817 0.652503 29 6 0 5.180367 0.278289 -1.413950 30 6 0 6.367816 0.206428 -0.671255 31 6 0 7.605538 0.603990 -1.263519 32 1 0 -1.531102 -2.008902 1.069146 33 1 0 -0.331258 1.063732 1.198452 34 1 0 -1.765297 0.383509 2.000840 35 1 0 -0.133749 -2.135234 -1.652112 36 1 0 -1.794005 -2.674811 -1.327443 37 1 0 -0.424508 -3.511283 -0.570402 38 1 0 -0.985365 1.225229 -1.278092 39 1 0 -2.686364 0.082969 -2.517839 40 1 0 -5.988726 -1.269233 0.918739 41 1 0 -5.088818 -0.202965 -3.151953 42 1 0 -3.686960 2.035991 2.224023 43 1 0 3.095116 -1.209370 3.239906 44 1 0 -2.900662 4.328063 -1.165772 45 1 0 5.137209 -1.017639 2.241111 46 1 0 3.057379 -0.055813 -1.396109 47 1 0 7.264101 -0.319609 1.222225 48 1 0 5.204007 0.638197 -2.437604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545740 4.266734 6.301749 0.000000 5 N 4.998345 3.467993 6.048781 2.944741 0.000000 6 N 2.562173 5.332697 8.687217 3.058257 4.820854 7 N 5.869875 4.596384 6.344622 2.787404 1.350834 8 N 7.094534 4.644058 5.845442 4.734595 2.188148 9 N 9.345255 12.817090 15.677161 9.421754 11.091950 10 C 3.815812 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593749 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952739 4.110527 6.391150 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983080 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233198 3.618401 3.615847 2.751123 3.589418 18 C 2.536747 6.255106 9.944523 4.298704 5.638448 19 C 6.554624 2.338548 2.347870 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883933 3.515760 5.730085 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040272 5.810306 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623688 11.078774 5.079777 6.603567 25 C 7.016611 5.125286 6.190748 3.986494 2.087547 26 C 4.702805 8.726244 12.394239 6.453825 7.752867 27 C 4.966829 8.027372 10.984630 4.782696 6.664413 28 C 6.077177 9.994714 13.481691 7.369962 8.774006 29 C 6.285542 9.388286 12.191877 5.953988 7.824950 30 C 6.759533 10.294765 13.392335 7.157880 8.808470 31 C 8.184087 11.681117 14.638915 8.382093 10.048504 32 H 2.797450 2.361093 6.092766 3.311147 4.052532 33 H 3.241726 3.883387 7.410436 2.565851 2.075255 34 H 3.293172 2.292695 6.379931 3.357240 2.058589 35 H 4.400684 4.958846 6.931885 2.533333 5.181088 36 H 4.822418 3.918322 5.456511 3.125511 5.120332 37 H 3.893454 4.632057 7.088367 3.854929 5.911120 38 H 5.145226 4.566425 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833088 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780644 3.092723 5.749148 4.832918 2.128638 43 H 2.449417 6.824766 11.106479 6.073580 6.613244 44 H 7.958332 6.126000 6.627460 4.578680 3.128731 45 H 4.435366 8.713593 12.651218 6.959351 8.009018 46 H 4.893292 7.393063 10.047440 3.846422 5.986282 47 H 6.780830 10.862115 14.484283 8.413336 9.692277 48 H 7.109438 9.856211 12.292658 6.110796 8.123018 6 7 8 9 10 6 N 0.000000 7 N 5.116982 0.000000 8 N 6.985049 2.255330 0.000000 9 N 7.602955 10.708624 12.824598 0.000000 10 C 3.191125 2.945122 4.383066 10.307879 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571672 2.419601 3.596771 10.384751 1.549791 13 C 4.631380 3.311417 4.125773 11.733303 1.531780 14 C 3.005305 5.365016 6.865204 10.069467 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152136 4.297592 12.858765 2.570171 17 C 5.440751 3.592335 4.418362 12.084939 2.544919 18 C 1.375819 5.982482 7.793492 6.859209 4.382318 19 C 6.832180 5.042021 4.744569 14.146508 3.860738 20 C 6.783100 4.579556 4.853629 13.434257 3.840023 21 C 6.065251 2.199277 1.324105 12.360338 3.507252 22 C 2.314948 6.420902 7.942946 7.768043 4.753039 23 C 7.360782 5.196079 4.986786 14.384180 4.326845 24 C 2.448970 6.709135 8.678072 5.391745 5.484666 25 C 6.430843 1.323535 1.353612 11.832575 4.039361 26 C 3.734748 7.909708 9.799004 4.832230 6.781625 27 C 2.827973 6.495394 8.631513 4.832498 5.530243 28 C 4.870163 8.771611 10.742746 3.509812 7.876579 29 C 4.212082 7.515456 9.685279 3.509885 6.823808 30 C 5.063464 8.597907 10.693304 2.592093 7.897532 31 C 6.457866 9.732512 11.845278 1.163531 9.213755 32 H 3.327937 4.925423 5.933474 10.929981 2.141522 33 H 2.999040 2.717505 4.209075 9.417923 2.165549 34 H 4.022442 3.298834 3.917536 11.047856 2.202771 35 H 2.764325 5.292282 7.051373 9.268677 2.819046 36 H 4.039497 5.460165 6.747510 11.021506 2.763135 37 H 3.252195 6.374545 7.830124 10.137877 3.497058 38 H 3.752270 1.945369 4.033807 9.614922 1.929741 39 H 5.198974 3.496367 4.752028 11.357764 2.709138 40 H 7.576611 5.867037 5.273904 15.005177 4.724269 41 H 7.518786 5.168988 5.457148 13.820708 4.711580 42 H 6.402823 3.227060 2.154165 12.972679 3.908190 43 H 3.358825 7.255778 8.682407 7.738199 5.766142 44 H 7.142340 2.102566 2.149662 12.019733 4.873399 45 H 4.093844 8.330749 10.071645 5.636196 7.082025 46 H 2.452240 5.727651 7.916835 5.653465 4.738224 47 H 5.836951 9.732968 11.645749 3.491018 8.861991 48 H 4.845883 7.644045 9.863185 3.491092 7.148452 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486771 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403781 5.861125 4.277686 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803707 2.523871 3.402003 5.991535 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527325 6.982494 5.318023 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153945 6.679943 8.288188 6.583045 4.722114 27 C 5.200569 5.762625 6.971119 5.365749 4.115718 28 C 7.344184 7.806676 9.382510 7.655690 5.970253 29 C 6.562176 7.034751 8.236541 6.632443 5.501238 30 C 7.522262 7.964062 9.362696 7.679831 6.298477 31 C 8.895427 9.286766 10.656461 8.982913 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076711 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881456 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568111 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339646 6.866900 8.569954 6.883345 4.849163 46 H 4.546819 5.147804 6.111175 4.615923 3.708900 47 H 8.285537 8.718630 10.374657 8.627666 6.868262 48 H 7.027457 7.462327 8.476187 6.967859 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439580 4.090586 6.840104 4.147090 4.710088 22 C 6.648420 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880784 7.709656 1.467740 9.232263 9.085486 25 C 4.602657 4.080859 7.279436 5.197965 4.728859 26 C 9.106532 9.076492 2.508205 10.473304 10.449350 27 C 8.053278 7.460675 2.478545 9.350382 8.835407 28 C 10.292854 10.057034 3.777479 11.649387 11.439941 29 C 9.369554 8.619361 3.758526 10.646397 9.979763 30 C 10.413993 9.856070 4.267157 11.731390 11.230698 31 C 11.753575 11.064912 5.695692 13.054040 12.426614 32 H 2.755105 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612508 5.446813 5.718652 34 H 2.909211 4.161338 4.713279 4.189208 5.156161 35 H 4.551091 3.809519 4.075131 5.572791 4.968531 36 H 3.362495 2.986333 5.339819 4.149277 3.837069 37 H 4.553003 4.616685 4.323593 5.522056 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347714 4.591188 7.109609 3.980427 5.090106 43 H 7.567211 8.278962 2.219678 8.921795 9.548360 44 H 5.483426 4.605832 7.994877 5.958155 5.140187 45 H 9.245729 9.484178 2.740928 10.617960 10.833672 46 H 7.274400 6.487873 2.665989 8.525310 7.850752 47 H 11.234237 11.094219 4.655314 12.600595 12.476500 48 H 9.696829 8.688768 4.628169 10.915101 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859913 2.536360 9.745297 0.000000 25 C 2.089800 7.649700 5.229693 8.000091 0.000000 26 C 8.956157 3.029971 11.059051 1.403609 9.169462 27 C 7.982738 3.768181 9.669797 1.403615 7.768204 28 C 10.003122 4.411596 12.148170 2.425137 10.004590 29 C 9.138553 4.951272 10.892318 2.425992 8.732617 30 C 10.088190 5.212571 12.075770 2.799652 9.808576 31 C 11.323501 6.617430 13.335116 4.228214 10.894393 32 H 4.797787 4.233792 4.856991 5.688928 5.924569 33 H 3.247337 3.775202 6.101400 4.630888 3.889929 34 H 2.645799 4.497220 5.139896 5.981296 4.132591 35 H 6.304744 4.871475 5.719490 4.864050 6.452097 36 H 5.961838 5.803192 4.323033 6.375246 6.415446 37 H 6.876154 4.697794 5.948928 5.370461 7.496865 38 H 3.671177 5.579689 5.076068 5.536370 3.129334 39 H 4.554643 7.206482 3.375042 7.309910 4.103665 40 H 4.637370 8.530627 2.164082 9.965341 5.932466 41 H 5.520199 9.390011 2.146713 9.746081 5.204371 42 H 1.080769 6.922283 4.803367 8.247432 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443366 44 H 3.135141 8.478644 5.778257 8.578744 1.081214 45 H 9.135248 2.738687 11.322552 2.164548 9.573046 46 H 7.324627 4.028950 8.748529 2.148134 7.000872 47 H 10.886039 5.076698 13.148449 3.409854 10.946968 48 H 9.440799 5.892830 11.027260 3.411061 8.805995 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076459 7.512712 8.386274 33 H 5.731533 4.910540 6.825361 6.149762 7.007736 34 H 7.024384 6.427574 8.244158 7.740421 8.562650 35 H 6.187677 4.660745 7.125541 5.841374 6.979671 36 H 7.661094 6.340286 8.715451 7.574309 8.680290 37 H 6.510419 5.573875 7.606953 6.818142 7.743849 38 H 6.874743 5.163529 7.721816 6.239504 7.448186 39 H 8.704006 6.881464 9.575351 7.946205 9.241390 40 H 11.149885 10.190493 12.375366 11.514552 12.545508 41 H 11.133036 9.363880 12.047857 10.426333 11.729276 42 H 9.279018 8.530660 10.407923 9.744427 10.622074 43 H 2.927627 4.311128 4.259504 5.312229 5.292658 44 H 9.750789 8.196500 10.477628 9.042416 10.155644 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322583 3.301124 0.000000 34 H 9.925583 2.578087 1.778482 0.000000 35 H 8.218937 3.061666 4.289301 4.727587 0.000000 36 H 9.955201 2.501238 4.743044 4.520134 1.775669 37 H 9.049724 2.483912 4.905945 4.855760 1.774302 38 H 8.613348 4.033232 2.566555 3.473929 3.486812 39 H 10.381137 4.310106 4.507686 4.621380 3.490809 40 H 13.895151 4.521077 6.126002 4.662601 6.452905 41 H 12.859394 5.808307 6.570001 6.159629 5.525929 42 H 11.905212 4.726798 3.641129 2.544267 6.711844 43 H 6.626690 5.172364 4.590704 5.262714 5.934192 44 H 11.147130 6.857672 4.779879 5.184206 7.047449 45 H 4.583094 6.842696 5.943347 7.047378 6.647497 46 H 4.597680 5.562931 4.412254 5.915275 3.817438 47 H 2.673675 8.957274 7.720342 9.090140 8.141652 48 H 2.673386 8.041525 6.636350 8.266550 6.066347 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671954 2.394813 0.000000 40 H 4.961519 6.181008 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195792 7.016029 4.496750 5.225012 4.233958 43 H 6.849211 5.674945 6.556668 8.261191 9.375904 44 H 7.091619 8.242642 3.648089 4.460363 6.723916 45 H 7.970102 6.712344 7.409532 9.223190 11.207069 46 H 5.513601 4.974495 4.242497 5.853898 9.416099 47 H 9.700364 8.515574 8.757385 10.637758 13.290271 48 H 7.821806 7.237735 6.324350 7.910289 11.839789 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432904 7.586893 0.000000 44 H 5.409543 4.166842 9.274832 0.000000 45 H 11.589671 9.337607 2.281337 10.236735 0.000000 46 H 8.334577 7.935182 4.777525 7.400654 4.298856 47 H 13.105024 11.246252 4.716265 11.429164 2.459480 48 H 10.351816 10.135773 6.332065 8.995461 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932364916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389768319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1386 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001240 -0.000001728 -0.000001411 2 9 0.000000836 -0.000001197 0.000001018 3 9 -0.000000657 0.000000885 0.000002682 4 8 -0.000000564 0.000000761 0.000000561 5 7 0.000000408 -0.000000558 0.000002279 6 7 0.000000147 -0.000000171 -0.000001387 7 7 -0.000000202 0.000000204 0.000002680 8 7 0.000000263 -0.000000418 0.000003998 9 7 -0.000000791 0.000001224 -0.000003387 10 6 -0.000000010 0.000000035 0.000000597 11 6 0.000000175 -0.000000206 -0.000000592 12 6 0.000000490 -0.000000712 0.000001196 13 6 -0.000000180 0.000000271 0.000001117 14 6 -0.000000373 0.000000552 -0.000001267 15 6 0.000000436 -0.000000617 -0.000001113 16 6 0.000000236 -0.000000373 0.000001382 17 6 -0.000000845 0.000001113 0.000001452 18 6 0.000000530 -0.000000693 -0.000001840 19 6 0.000000079 -0.000000175 0.000001848 20 6 -0.000000973 0.000001333 0.000002015 21 6 0.000000598 -0.000000921 0.000003169 22 6 0.000001156 -0.000001560 -0.000001915 23 6 -0.000000530 0.000000694 0.000002133 24 6 0.000000247 -0.000000295 -0.000002185 25 6 -0.000000211 0.000000179 0.000003729 26 6 0.000000576 -0.000000759 -0.000002807 27 6 -0.000000367 0.000000570 -0.000001885 28 6 0.000000319 -0.000000378 -0.000003089 29 6 -0.000000655 0.000000960 -0.000002204 30 6 -0.000000291 0.000000496 -0.000002810 31 6 -0.000000641 0.000000871 -0.000003092 32 1 0.000000525 -0.000000730 -0.000000577 33 1 0.000000552 -0.000000803 0.000000879 34 1 0.000000936 -0.000001346 0.000001101 35 1 -0.000000739 0.000001067 -0.000001308 36 1 -0.000000585 0.000000836 -0.000000891 37 1 -0.000000221 0.000000355 -0.000002074 38 1 -0.000000597 0.000000816 0.000001291 39 1 -0.000001161 0.000001608 0.000001339 40 1 0.000000448 -0.000000679 0.000001989 41 1 -0.000001454 0.000001998 0.000002273 42 1 0.000001011 -0.000001520 0.000003103 43 1 0.000001531 -0.000002103 -0.000002206 44 1 -0.000000575 0.000000715 0.000004217 45 1 0.000001066 -0.000001427 -0.000003029 46 1 -0.000000635 0.000000931 -0.000001435 47 1 0.000000580 -0.000000737 -0.000003570 48 1 -0.000001128 0.000001634 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004217 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000009 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= 9.09D-12 DEPred=-1.34D-11 R=-6.80D-01 Trust test=-6.80D-01 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-5.91412020D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 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1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 0.00000 0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 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0.00000 3.13916 D101 -3.13172 0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02246 -0.00000 0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00000 -0.00000 -3.12116 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.691382D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633108 2.627138 2 9 0 -3.562618 -1.017895 1.751497 3 9 0 -6.953651 -0.906182 -1.480713 4 8 0 -0.769904 0.275568 -1.203622 5 7 0 -2.138754 1.986178 0.764006 6 7 0 1.556317 -1.068443 0.257634 7 7 0 -1.855264 2.696690 -0.349348 8 7 0 -3.726400 3.486121 0.631551 9 7 0 8.613578 0.928071 -1.745842 10 6 0 -1.497815 -0.216159 -0.101787 11 6 0 -0.873091 -1.582558 0.305069 12 6 0 -1.381780 0.793727 1.068050 13 6 0 -2.971743 -0.418638 -0.466324 14 6 0 -0.802274 -2.536237 -0.888875 15 6 0 0.489299 -1.405997 0.914280 16 6 0 -3.934333 -0.803310 0.467784 17 6 0 -3.417787 -0.208289 -1.772192 18 6 0 2.655892 -0.964231 1.077972 19 6 0 -5.274495 -0.973802 0.158907 20 6 0 -4.752354 -0.368202 -2.134183 21 6 0 -3.260887 2.458868 1.325311 22 6 0 2.411825 -1.233718 2.402342 23 6 0 -5.660369 -0.748566 -1.155955 24 6 0 3.943025 -0.572128 0.491622 25 6 0 -2.836158 3.584629 -0.383353 26 6 0 5.139553 -0.645105 1.221768 27 6 0 3.982855 -0.109179 -0.832850 28 6 0 6.342449 -0.258810 0.652505 29 6 0 5.180371 0.278275 -1.413956 30 6 0 6.367818 0.206422 -0.671257 31 6 0 7.605540 0.603982 -1.263523 32 1 0 -1.531101 -2.008902 1.069145 33 1 0 -0.331261 1.063733 1.198457 34 1 0 -1.765299 0.383507 2.000843 35 1 0 -0.133749 -2.135228 -1.652114 36 1 0 -1.794003 -2.674807 -1.327445 37 1 0 -0.424505 -3.511279 -0.570405 38 1 0 -0.985365 1.225234 -1.278087 39 1 0 -2.686362 0.082975 -2.517838 40 1 0 -5.988726 -1.269238 0.918734 41 1 0 -5.088815 -0.202960 -3.151955 42 1 0 -3.686967 2.035984 2.224025 43 1 0 3.095116 -1.209365 3.239906 44 1 0 -2.900667 4.328064 -1.165764 45 1 0 5.137208 -1.017619 2.241117 46 1 0 3.057384 -0.055832 -1.396116 47 1 0 7.264100 -0.319594 1.222229 48 1 0 5.204012 0.638173 -2.437613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545737 4.266734 6.301749 0.000000 5 N 4.998341 3.467993 6.048780 2.944740 0.000000 6 N 2.562173 5.332698 8.687217 3.058257 4.820858 7 N 5.869871 4.596384 6.344622 2.787404 1.350834 8 N 7.094531 4.644057 5.845437 4.734594 2.188148 9 N 9.345255 12.817094 15.677161 9.421756 11.091960 10 C 3.815810 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593745 2.916355 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952740 4.110525 6.391149 2.829551 4.997042 15 C 1.749197 4.155669 7.834750 2.983079 4.293728 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233197 3.618400 3.615847 2.751123 3.589417 18 C 2.536747 6.255108 9.944523 4.298703 5.638450 19 C 6.554624 2.338549 2.347870 4.869163 4.354365 20 C 7.394288 4.115347 2.358422 4.140083 4.557796 21 C 5.883930 3.515758 5.730082 4.167409 1.340777 22 C 1.712540 6.013663 10.143842 5.040270 5.810305 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623690 11.078774 5.079777 6.603572 25 C 7.016607 5.125286 6.190746 3.986493 2.087547 26 C 4.702805 8.726245 12.394238 6.453823 7.752867 27 C 4.966829 8.027376 10.984630 4.782700 6.664426 28 C 6.077177 9.994715 13.481691 7.369961 8.774008 29 C 6.285542 9.388290 12.191878 5.953992 7.824963 30 C 6.759533 10.294768 13.392335 7.157881 8.808478 31 C 8.184087 11.681121 14.638914 8.382095 10.048513 32 H 2.797450 2.361092 6.092767 3.311147 4.052531 33 H 3.241721 3.883387 7.410436 2.565851 2.075255 34 H 3.293169 2.292696 6.379931 3.357240 2.058589 35 H 4.400686 4.958845 6.931883 2.533333 5.181088 36 H 4.822420 3.918320 5.456509 3.125512 5.120332 37 H 3.893457 4.632056 7.088366 3.854929 5.911120 38 H 5.145222 4.566424 6.340696 0.976644 2.465661 39 H 6.426912 4.495215 4.501535 2.331752 3.833087 40 H 6.972802 2.577337 2.611558 5.841825 5.044200 41 H 8.346996 5.199734 2.600997 4.762141 5.369351 42 H 5.780642 3.092721 5.749143 4.832917 2.128638 43 H 2.449416 6.824766 11.106479 6.073578 6.613242 44 H 7.958328 6.125999 6.627459 4.578680 3.128731 45 H 4.435366 8.713592 12.651218 6.959348 8.009013 46 H 4.893292 7.393067 10.047441 3.846428 5.986300 47 H 6.780830 10.862116 14.484282 8.413334 9.692277 48 H 7.109438 9.856216 12.292659 6.110801 8.123035 6 7 8 9 10 6 N 0.000000 7 N 5.116985 0.000000 8 N 6.985053 2.255330 0.000000 9 N 7.602954 10.708634 12.824611 0.000000 10 C 3.191127 2.945122 4.383064 10.307882 0.000000 11 C 2.483664 4.439019 5.825759 10.025287 1.556553 12 C 3.571675 2.419601 3.596771 10.384759 1.549791 13 C 4.631381 3.311417 4.125771 11.733305 1.531780 14 C 3.005304 5.365016 6.865202 10.069463 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152137 4.297590 12.858767 2.570171 17 C 5.440751 3.592335 4.418358 12.084939 2.544919 18 C 1.375819 5.982483 7.793495 6.859210 4.382319 19 C 6.832181 5.042021 4.744565 14.146510 3.860738 20 C 6.783100 4.579556 4.853625 13.434257 3.840023 21 C 6.065255 2.199277 1.324105 12.360350 3.507250 22 C 2.314948 6.420899 7.942945 7.768044 4.753038 23 C 7.360782 5.196079 4.986782 14.384180 4.326845 24 C 2.448970 6.709139 8.678078 5.391745 5.484668 25 C 6.430846 1.323535 1.353612 11.832587 4.039360 26 C 3.734749 7.909706 9.799005 4.832230 6.781625 27 C 2.827973 6.495406 8.631527 4.832498 5.530247 28 C 4.870163 8.771612 10.742749 3.509812 7.876580 29 C 4.212081 7.515469 9.685295 3.509885 6.823812 30 C 5.063464 8.597914 10.693314 2.592093 7.897534 31 C 6.457866 9.732521 11.845290 1.163531 9.213758 32 H 3.327937 4.925423 5.933473 10.929980 2.141522 33 H 2.999045 2.717504 4.209075 9.417932 2.165549 34 H 4.022446 3.298834 3.917536 11.047864 2.202771 35 H 2.764325 5.292282 7.051371 9.268673 2.819045 36 H 4.039496 5.460165 6.747507 11.021503 2.763135 37 H 3.252192 6.374545 7.830123 10.137871 3.497058 38 H 3.752272 1.945369 4.033807 9.614926 1.929741 39 H 5.198974 3.496367 4.752024 11.357764 2.709138 40 H 7.576611 5.867037 5.273901 15.005179 4.724269 41 H 7.518786 5.168987 5.457143 13.820707 4.711580 42 H 6.402827 3.227060 2.154165 12.972691 3.908188 43 H 3.358825 7.255775 8.682406 7.738200 5.766141 44 H 7.142343 2.102566 2.149661 12.019745 4.873398 45 H 4.093845 8.330742 10.071640 5.636196 7.082024 46 H 2.452238 5.727670 7.916855 5.653465 4.738230 47 H 5.836952 9.732966 11.645749 3.491018 8.861990 48 H 4.845882 7.644064 9.863206 3.491092 7.148458 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827969 4.486771 17 C 3.560774 3.635428 1.395885 3.611163 4.890498 18 C 3.665164 4.403783 5.861125 4.277686 2.217222 19 C 4.445706 4.370804 2.449854 4.851784 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402000 5.991533 5.400929 22 C 3.912917 4.503588 6.154381 4.781119 2.437235 23 C 5.074265 5.062726 2.795202 5.183453 6.522002 24 C 4.924504 5.527330 6.982494 5.318022 3.578016 25 C 5.570223 3.465677 4.006422 6.469717 6.135867 26 C 6.153945 6.679944 8.288188 6.583047 4.722115 27 C 5.200569 5.762635 6.971121 5.365744 4.115718 28 C 7.344184 7.806678 9.382510 7.655690 5.970254 29 C 6.562175 7.034761 8.236544 6.632438 5.501237 30 C 7.522262 7.964068 9.362697 7.679828 6.298477 31 C 8.895427 9.286773 10.656463 8.982910 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187910 2.617946 34 H 2.745378 1.088793 2.861094 4.219335 3.076713 35 H 2.163940 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745765 3.881455 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636667 6.479470 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969320 2.862406 3.711427 6.238333 5.568112 43 H 4.949668 5.363948 7.153192 5.830701 3.498211 44 H 6.419492 4.448424 4.798484 7.183213 6.978389 45 H 6.339648 6.866896 8.569953 6.883349 4.849164 46 H 4.546818 5.147819 6.111179 4.615914 3.708899 47 H 8.285538 8.718630 10.374657 8.627668 6.868263 48 H 7.027456 7.462341 8.476190 6.967851 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439577 4.090584 6.840107 4.147088 4.710085 22 C 6.648420 7.243109 1.373371 8.011247 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880785 7.709656 1.467740 9.232264 9.085485 25 C 4.602655 4.080857 7.279437 5.197963 4.728857 26 C 9.106532 9.076491 2.508205 10.473304 10.449349 27 C 8.053281 7.460676 2.478545 9.350384 8.835407 28 C 10.292855 10.057034 3.777479 11.649388 11.439940 29 C 9.369557 8.619362 3.758526 10.646399 9.979763 30 C 10.413995 9.856070 4.267157 11.731392 11.230697 31 C 11.753577 11.064912 5.695692 13.054042 12.426614 32 H 2.755106 3.856811 4.315359 3.989105 4.830080 33 H 4.123331 4.468718 3.612511 5.446813 5.718652 34 H 2.909212 4.161338 4.713281 4.189208 5.156161 35 H 4.551089 3.809518 4.075131 5.572789 4.968529 36 H 3.362493 2.986333 5.339819 4.149275 3.837068 37 H 4.553002 4.616685 4.323592 5.522055 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404480 1.084606 42 H 3.347710 4.591184 7.109612 3.980423 5.090102 43 H 7.567212 8.278961 2.219678 8.921795 9.548359 44 H 5.483425 4.605830 7.994879 5.958153 5.140184 45 H 9.245729 9.484177 2.740928 10.617960 10.833671 46 H 7.274404 6.487875 2.665988 8.525313 7.850752 47 H 11.234237 11.094218 4.655315 12.600596 12.476499 48 H 9.696833 8.688769 4.628169 10.915104 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711882 8.834997 0.000000 24 C 7.859919 2.536360 9.745297 0.000000 25 C 2.089800 7.649698 5.229691 8.000095 0.000000 26 C 8.956158 3.029970 11.059050 1.403609 9.169461 27 C 7.982752 3.768181 9.669798 1.403615 7.768217 28 C 10.003125 4.411596 12.148170 2.425137 10.004591 29 C 9.138567 4.951273 10.892319 2.425992 8.732632 30 C 10.088199 5.212571 12.075770 2.799652 9.808585 31 C 11.323512 6.617430 13.335116 4.228214 10.894403 32 H 4.797786 4.233792 4.856992 5.688928 5.924568 33 H 3.247338 3.775201 6.101399 4.630894 3.889929 34 H 2.645799 4.497220 5.139896 5.981300 4.132591 35 H 6.304743 4.871476 5.719488 4.864048 6.452096 36 H 5.961836 5.803192 4.323031 6.375245 6.415445 37 H 6.876152 4.697796 5.948927 5.370459 7.496864 38 H 3.671176 5.579687 5.076068 5.536371 3.129333 39 H 4.554640 7.206481 3.375042 7.309910 4.103663 40 H 4.637368 8.530628 2.164082 9.965343 5.932465 41 H 5.520196 9.390010 2.146713 9.746080 5.204368 42 H 1.080769 6.922284 4.803363 8.247439 3.149698 43 H 7.584219 1.081200 9.807877 2.945859 8.443364 44 H 3.135141 8.478642 5.778255 8.578749 1.081214 45 H 9.135243 2.738687 11.322551 2.164548 9.573040 46 H 7.324646 4.028951 8.748530 2.148133 7.000891 47 H 10.886039 5.076698 13.148448 3.409854 10.946966 48 H 9.440819 5.892830 11.027261 3.411061 8.806016 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512711 8.386274 33 H 5.731534 4.910553 6.825364 6.149775 7.007744 34 H 7.024385 6.427584 8.244160 7.740431 8.562656 35 H 6.187679 4.660739 7.125542 5.841368 6.979669 36 H 7.661095 6.340281 8.715452 7.574303 8.680288 37 H 6.510421 5.573866 7.606953 6.818133 7.743845 38 H 6.874741 5.163536 7.721815 6.239511 7.448189 39 H 8.704005 6.881465 9.575349 7.946206 9.241389 40 H 11.149886 10.190496 12.375367 11.514554 12.545510 41 H 11.133034 9.363879 12.047856 10.426332 11.729275 42 H 9.279020 8.530673 10.407927 9.744441 10.622084 43 H 2.927626 4.311129 4.259504 5.312231 5.292659 44 H 9.750787 8.196513 10.477629 9.042431 10.155653 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322592 3.301124 0.000000 34 H 9.925590 2.578087 1.778482 0.000000 35 H 8.218934 3.061666 4.289302 4.727587 0.000000 36 H 9.955198 2.501237 4.743045 4.520134 1.775669 37 H 9.049719 2.483912 4.905946 4.855761 1.774302 38 H 8.613352 4.033232 2.566554 3.473929 3.486812 39 H 10.381137 4.310107 4.507686 4.621380 3.490808 40 H 13.895153 4.521078 6.126002 4.662602 6.452903 41 H 12.859393 5.808307 6.570001 6.159629 5.525927 42 H 11.905224 4.726796 3.641130 2.544267 6.711842 43 H 6.626691 5.172364 4.590703 5.262714 5.934193 44 H 11.147140 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842697 5.943343 7.047375 6.647502 46 H 4.597680 5.562930 4.412272 5.915287 3.817427 47 H 2.673675 8.957274 7.720342 9.090140 8.141655 48 H 2.673386 8.041524 6.636366 8.266562 6.066338 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821819 0.000000 39 H 3.133481 4.671954 2.394813 0.000000 40 H 4.961516 6.181006 6.006832 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195789 7.016027 4.496749 5.225009 4.233954 43 H 6.849212 5.674946 6.556665 8.261189 9.375905 44 H 7.091618 8.242641 3.648088 4.460360 6.723915 45 H 7.970106 6.712351 7.409527 9.223189 11.207070 46 H 5.513592 4.974481 4.242509 5.853900 9.416102 47 H 9.700366 8.515576 8.757383 10.637756 13.290272 48 H 7.821798 7.237722 6.324360 7.910290 11.839791 41 42 43 44 45 41 H 0.000000 42 H 5.989925 0.000000 43 H 10.432903 7.586893 0.000000 44 H 5.409540 4.166842 9.274829 0.000000 45 H 11.589670 9.337604 2.281335 10.236728 0.000000 46 H 8.334577 7.935199 4.777527 7.400674 4.298856 47 H 13.105022 11.246254 4.716264 11.429161 2.459480 48 H 10.351815 10.135791 6.332067 8.995483 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932355548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389758846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001257 -0.000001732 -0.000001384 2 9 0.000000790 -0.000001187 0.000000957 3 9 -0.000000740 0.000000875 0.000002656 4 8 -0.000000539 0.000000740 0.000000525 5 7 0.000000247 -0.000000596 0.000002486 6 7 0.000000249 -0.000000105 -0.000001445 7 7 -0.000000126 0.000000130 0.000002667 8 7 0.000000352 -0.000000478 0.000004079 9 7 -0.000000792 0.000001236 -0.000003392 10 6 -0.000000102 -0.000000009 0.000000631 11 6 0.000000083 -0.000000179 -0.000000663 12 6 0.000000510 -0.000000674 0.000001193 13 6 -0.000000308 0.000000237 0.000001081 14 6 -0.000000386 0.000000526 -0.000001284 15 6 0.000000455 -0.000000642 -0.000001027 16 6 0.000000293 -0.000000346 0.000001300 17 6 -0.000000713 0.000001095 0.000001625 18 6 0.000000411 -0.000000742 -0.000001833 19 6 0.000000194 -0.000000174 0.000001943 20 6 -0.000000965 0.000001350 0.000001948 21 6 0.000000711 -0.000000965 0.000003071 22 6 0.000001152 -0.000001566 -0.000001883 23 6 -0.000000522 0.000000691 0.000002189 24 6 0.000000282 -0.000000290 -0.000002165 25 6 -0.000000390 0.000000337 0.000003685 26 6 0.000000638 -0.000000769 -0.000002780 27 6 -0.000000375 0.000000607 -0.000001977 28 6 0.000000304 -0.000000379 -0.000003126 29 6 -0.000000586 0.000000968 -0.000002152 30 6 -0.000000252 0.000000529 -0.000002864 31 6 -0.000000735 0.000000827 -0.000003036 32 1 0.000000558 -0.000000730 -0.000000572 33 1 0.000000566 -0.000000796 0.000000893 34 1 0.000000945 -0.000001343 0.000001065 35 1 -0.000000731 0.000001073 -0.000001306 36 1 -0.000000560 0.000000843 -0.000000874 37 1 -0.000000219 0.000000357 -0.000002067 38 1 -0.000000593 0.000000824 0.000001288 39 1 -0.000001167 0.000001600 0.000001331 40 1 0.000000434 -0.000000677 0.000001983 41 1 -0.000001478 0.000001999 0.000002233 42 1 0.000001045 -0.000001462 0.000003027 43 1 0.000001525 -0.000002104 -0.000002229 44 1 -0.000000563 0.000000719 0.000004201 45 1 0.000001060 -0.000001449 -0.000003035 46 1 -0.000000642 0.000000942 -0.000001428 47 1 0.000000576 -0.000000757 -0.000003562 48 1 -0.000001151 0.000001649 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004201 RMS 0.000001456 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 0.000000033 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 Trust test= 0.00D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.91428386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90960 -0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90685 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00001 -0.00001 3.12620 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00001 0.00001 3.00615 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01168 0.00000 0.00000 0.00001 0.00001 -1.01167 D11 1.06825 0.00000 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0.00000 -0.00000 -0.00000 0.00296 D86 -3.12642 0.00000 0.00000 0.00001 0.00001 -3.12641 D87 3.13050 -0.00000 0.00000 -0.00001 -0.00001 3.13050 D88 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96771 0.00000 0.00000 0.00006 0.00006 -2.96765 D90 0.17592 0.00000 0.00000 0.00006 0.00006 0.17598 D91 0.18845 0.00000 0.00000 0.00007 0.00007 0.18852 D92 -2.95110 0.00000 0.00000 0.00007 0.00007 -2.95103 D93 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00001 0.00001 -3.13171 D102 0.02246 0.00000 0.00000 0.00001 0.00001 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12115 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00001 -0.00001 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000441 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-2.210271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761747 -1.633176 2.627131 2 9 0 -3.562606 -1.017857 1.751518 3 9 0 -6.953675 -0.906161 -1.480653 4 8 0 -0.769909 0.275509 -1.203663 5 7 0 -2.138707 1.986179 0.763952 6 7 0 1.556304 -1.068454 0.257637 7 7 0 -1.855224 2.696662 -0.349424 8 7 0 -3.726312 3.486167 0.631507 9 7 0 8.613539 0.928200 -1.745791 10 6 0 -1.497812 -0.216186 -0.101807 11 6 0 -0.873101 -1.582584 0.305069 12 6 0 -1.381749 0.793721 1.068009 13 6 0 -2.971748 -0.418654 -0.466322 14 6 0 -0.802292 -2.536283 -0.888859 15 6 0 0.489290 -1.406028 0.914281 16 6 0 -3.934333 -0.803292 0.467806 17 6 0 -3.417805 -0.208326 -1.772190 18 6 0 2.655880 -0.964258 1.077973 19 6 0 -5.274500 -0.973770 0.158948 20 6 0 -4.752378 -0.368227 -2.134162 21 6 0 -3.260811 2.458914 1.325276 22 6 0 2.411821 -1.233775 2.402338 23 6 0 -5.660387 -0.748556 -1.155915 24 6 0 3.943009 -0.572128 0.491630 25 6 0 -2.836095 3.584628 -0.383422 26 6 0 5.139549 -0.645188 1.221748 27 6 0 3.982821 -0.109067 -0.832804 28 6 0 6.342440 -0.258861 0.652496 29 6 0 5.180332 0.278419 -1.413898 30 6 0 6.367791 0.206486 -0.671226 31 6 0 7.605507 0.604080 -1.263480 32 1 0 -1.531116 -2.008910 1.069151 33 1 0 -0.331225 1.063711 1.198402 34 1 0 -1.765268 0.383523 2.000812 35 1 0 -0.133757 -2.135294 -1.652101 36 1 0 -1.794021 -2.674846 -1.327431 37 1 0 -0.424538 -3.511325 -0.570372 38 1 0 -0.985359 1.225177 -1.278142 39 1 0 -2.686383 0.082911 -2.517850 40 1 0 -5.988727 -1.269179 0.918789 41 1 0 -5.088849 -0.203002 -3.151933 42 1 0 -3.686881 2.036062 2.224009 43 1 0 3.095116 -1.209432 3.239899 44 1 0 -2.900602 4.328049 -1.165847 45 1 0 5.137216 -1.017796 2.241063 46 1 0 3.057340 -0.055658 -1.396048 47 1 0 7.264102 -0.319710 1.222197 48 1 0 5.203960 0.638406 -2.437524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770986 4.686017 0.000000 4 O 4.545770 4.266737 6.301748 0.000000 5 N 4.998380 3.467998 6.048785 2.944742 0.000000 6 N 2.562173 5.332680 8.687217 3.058251 4.820813 7 N 5.869916 4.596385 6.344621 2.787403 1.350834 8 N 7.094565 4.644077 5.845480 4.734605 2.188149 9 N 9.345251 12.817052 15.677159 9.421731 11.091840 10 C 3.815831 2.888056 5.669544 1.409146 2.451672 11 C 2.840292 3.105570 6.373361 2.395711 3.814237 12 C 3.593782 2.916357 6.358588 2.409021 1.444781 13 C 4.998350 2.372124 4.137907 2.423556 2.826792 14 C 3.952721 4.110540 6.391168 2.829545 4.997044 15 C 1.749196 4.155660 7.834750 2.983091 4.293721 16 C 5.234937 1.353564 3.594927 3.737806 3.330635 17 C 6.233208 3.618401 3.615846 2.751122 3.589423 18 C 2.536746 6.255087 9.944521 4.298711 5.638418 19 C 6.554619 2.338548 2.347870 4.869163 4.354369 20 C 7.394294 4.115347 2.358422 4.140082 4.557803 21 C 5.883962 3.515778 5.730114 4.167419 1.340776 22 C 1.712541 6.013649 10.143839 5.040297 5.810312 23 C 7.505851 3.595327 1.342717 4.996775 4.854575 24 C 3.975753 7.623664 11.078773 5.079774 6.603511 25 C 7.016650 5.125296 6.190765 3.986501 2.087548 26 C 4.702805 8.726228 12.394239 6.453836 7.752850 27 C 4.966827 8.027334 10.984626 4.782664 6.664292 28 C 6.077175 9.994692 13.481692 7.369966 8.773966 29 C 6.285539 9.388246 12.191875 5.953955 7.824819 30 C 6.759530 10.294731 13.392334 7.157864 8.808379 31 C 8.184083 11.681081 14.638913 8.382073 10.048402 32 H 2.797445 2.361094 6.092759 3.311146 4.052536 33 H 3.241767 3.883386 7.410437 2.565857 2.075255 34 H 3.293199 2.292692 6.379926 3.357240 2.058588 35 H 4.400668 4.958860 6.931915 2.533330 5.181088 36 H 4.822405 3.918346 5.456533 3.125495 5.120336 37 H 3.893423 4.632065 7.088380 3.854926 5.911121 38 H 5.145262 4.566426 6.340695 0.976645 2.465661 39 H 6.426926 4.495215 4.501536 2.331749 3.833093 40 H 6.972792 2.577336 2.611557 5.841825 5.044204 41 H 8.347003 5.199735 2.600997 4.762139 5.369358 42 H 5.780666 3.092752 5.749187 4.832929 2.128638 43 H 2.449419 6.824752 11.106475 6.073608 6.613255 44 H 7.958372 6.126008 6.627477 4.578685 3.128731 45 H 4.435366 8.713585 12.651217 6.959375 8.009044 46 H 4.893289 7.393016 10.047434 3.846365 5.986118 47 H 6.780829 10.862099 14.484285 8.413347 9.692261 48 H 7.109435 9.856163 12.292655 6.110746 8.122850 6 7 8 9 10 6 N 0.000000 7 N 5.116947 0.000000 8 N 6.985011 2.255330 0.000000 9 N 7.602955 10.708515 12.824455 0.000000 10 C 3.191110 2.945122 4.383079 10.307847 0.000000 11 C 2.483664 4.439017 5.825771 10.025288 1.556552 12 C 3.571632 2.419602 3.596772 10.384668 1.549791 13 C 4.631372 3.311417 4.125800 11.733283 1.531781 14 C 3.005320 5.365013 6.865224 10.069501 2.546772 15 C 1.297557 4.891397 6.464119 8.861604 2.529176 16 C 5.501052 4.152136 4.297619 12.858739 2.570173 17 C 5.440751 3.592336 4.418395 12.084934 2.544919 18 C 1.375818 5.982463 7.793458 6.859208 4.382311 19 C 6.832173 5.042019 4.744601 14.146489 3.860739 20 C 6.783102 4.579556 4.853668 13.434258 3.840024 21 C 6.065210 2.199276 1.324105 12.360207 3.507263 22 C 2.314948 6.420919 7.942945 7.768038 4.753047 23 C 7.360781 5.196077 4.986823 14.384173 4.326846 24 C 2.448970 6.709088 8.678007 5.391743 5.484650 25 C 6.430808 1.323536 1.353611 11.832445 4.039368 26 C 3.734744 7.909703 9.798978 4.832229 6.781622 27 C 2.827980 6.495271 8.631375 4.832496 5.530204 28 C 4.870160 8.771583 10.742693 3.509812 7.876569 29 C 4.212087 7.515321 9.685124 3.509883 6.823768 30 C 5.063464 8.597820 10.693191 2.592092 7.897506 31 C 6.457866 9.732412 11.845148 1.163531 9.213725 32 H 3.327938 4.925424 5.933488 10.929983 2.141521 33 H 2.998989 2.717511 4.209071 9.417825 2.165550 34 H 4.022404 3.298835 3.917535 11.047775 2.202769 35 H 2.764336 5.292279 7.051393 9.268709 2.819048 36 H 4.039506 5.460159 6.747538 11.021537 2.763133 37 H 3.252222 6.374542 7.830142 10.137940 3.497058 38 H 3.752254 1.945367 4.033815 9.614870 1.929741 39 H 5.198976 3.496368 4.752058 11.357765 2.709137 40 H 7.576602 5.867036 5.273933 15.005154 4.724271 41 H 7.518792 5.168988 5.457188 13.820719 4.711581 42 H 6.402782 3.227060 2.154164 12.972548 3.908205 43 H 3.358825 7.255803 8.682409 7.738189 5.766153 44 H 7.142307 2.102566 2.149662 12.019598 4.873404 45 H 4.093834 8.330789 10.071667 5.636197 7.082034 46 H 2.452252 5.727476 7.916656 5.653463 4.738168 47 H 5.836947 9.732965 11.645720 3.491019 8.861988 48 H 4.845891 7.643864 9.862983 3.491090 7.148401 11 12 13 14 15 11 C 0.000000 12 C 2.547082 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060952 0.000000 15 C 1.502804 2.891940 3.854835 2.489372 0.000000 16 C 3.163055 3.070241 1.395390 3.827986 4.486766 17 C 3.560774 3.635430 1.395885 3.611172 4.890501 18 C 3.665163 4.403753 5.861120 4.277691 2.217221 19 C 4.445708 4.370804 2.449854 4.851803 5.829121 20 C 4.740601 4.792197 2.440261 4.674871 6.151838 21 C 4.803716 2.523871 3.402025 5.991552 5.400922 22 C 3.912917 4.503593 6.154385 4.781112 2.437235 23 C 5.074267 5.062726 2.795202 5.183471 6.522002 24 C 4.924504 5.527278 6.982484 5.318039 3.578016 25 C 5.570229 3.465679 4.006438 6.469727 6.135867 26 C 6.153940 6.679927 8.288187 6.583037 4.722110 27 C 5.200575 5.762528 6.971096 5.365801 4.115722 28 C 7.344181 7.806644 9.382504 7.655692 5.970251 29 C 6.562182 7.034650 8.236517 6.632496 5.501241 30 C 7.522263 7.963991 9.362680 7.679859 6.298477 31 C 8.895429 9.286688 10.656443 8.982945 7.708678 32 H 1.094787 2.806609 2.638563 2.154788 2.114117 33 H 2.845093 1.092474 3.455586 4.187902 2.617935 34 H 2.745375 1.088793 2.861089 4.219335 3.076699 35 H 2.163939 4.187555 3.522374 1.090994 2.739768 36 H 2.169375 4.235453 2.686811 1.093193 3.442191 37 H 2.165098 4.704675 4.007957 1.093087 2.733414 38 H 3.225319 2.418202 2.703141 3.785978 3.728880 39 H 3.745762 3.881456 2.131142 3.614358 4.907276 40 H 5.161831 5.049958 3.426965 5.636688 6.479464 41 H 5.623757 5.704731 3.426533 5.379616 7.006925 42 H 4.969335 2.862408 3.711459 6.238360 5.568103 43 H 4.949668 5.363959 7.153198 5.830692 3.498211 44 H 6.419496 4.448426 4.798498 7.183221 6.978390 45 H 6.339635 6.866918 8.569959 6.883311 4.849154 46 H 4.546831 5.147673 6.111142 4.616005 3.708908 47 H 8.285532 8.718615 10.374657 8.627657 6.868258 48 H 7.027466 7.462201 8.476155 6.967931 6.135341 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620357 6.751630 0.000000 19 C 1.385823 2.786129 7.983460 0.000000 20 C 2.762013 1.392005 8.096626 2.428507 0.000000 21 C 3.439604 4.090612 6.840066 4.147117 4.710117 22 C 6.648414 7.243119 1.373371 8.011238 8.523776 23 C 2.370386 2.387639 8.613773 1.388702 1.387840 24 C 7.880769 7.709657 1.467741 9.232252 9.085489 25 C 4.602669 4.080878 7.279411 5.197978 4.728879 26 C 9.106523 9.076498 2.508204 10.473297 10.449357 27 C 8.053251 7.460667 2.478546 9.350362 8.835405 28 C 10.292841 10.057039 3.777478 11.649377 11.439948 29 C 9.369526 8.619353 3.758526 10.646377 9.979762 30 C 10.413972 9.856068 4.267156 11.731374 11.230700 31 C 11.753551 11.064909 5.695690 13.054023 12.426616 32 H 2.755101 3.856802 4.315358 3.989099 4.830071 33 H 4.123331 4.468722 3.612473 5.446813 5.718656 34 H 2.909206 4.161335 4.713247 4.189202 5.156157 35 H 4.551111 3.809540 4.075132 5.572816 4.968558 36 H 3.362518 2.986336 5.339822 4.149303 3.837079 37 H 4.553012 4.616689 4.323606 5.522068 5.572674 38 H 3.982395 2.866323 4.858346 5.029645 4.178772 39 H 3.355127 1.084346 6.524283 3.870423 2.149204 40 H 2.154292 3.869938 8.651448 1.083857 3.414789 41 H 3.846527 2.167051 8.857339 3.404480 1.084607 42 H 3.347748 4.591219 7.109567 3.980465 5.090142 43 H 7.567206 8.278973 2.219677 8.921786 9.548367 44 H 5.483437 4.605849 7.994856 5.958167 5.140206 45 H 9.245726 9.484188 2.740925 10.617956 10.833679 46 H 7.274366 6.487857 2.665990 8.525286 7.850745 47 H 11.234229 11.094228 4.655314 12.600589 12.476509 48 H 9.696795 8.688754 4.628170 10.915077 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853815 0.000000 23 C 4.711914 8.834996 0.000000 24 C 7.859848 2.536359 9.745294 0.000000 25 C 2.089800 7.649712 5.229709 8.000037 0.000000 26 C 8.956128 3.029972 11.059050 1.403609 9.169450 27 C 7.982608 3.768176 9.669788 1.403615 7.768072 28 C 10.003068 4.411595 12.148170 2.425136 10.004551 29 C 9.138409 4.951266 10.892310 2.425992 8.732468 30 C 10.088084 5.212566 12.075765 2.799651 9.808475 31 C 11.323380 6.617425 13.335110 4.228211 10.894275 32 H 4.797801 4.233789 4.856984 5.688929 5.924577 33 H 3.247332 3.775210 6.101401 4.630828 3.889931 34 H 2.645798 4.497216 5.139891 5.981248 4.132592 35 H 6.304759 4.871466 5.719518 4.864061 6.452107 36 H 5.961863 5.803187 4.323054 6.375258 6.415457 37 H 6.876168 4.697784 5.948939 5.370493 7.496873 38 H 3.671182 5.579715 5.076067 5.536353 3.129338 39 H 4.554665 7.206497 3.375042 7.309916 4.103684 40 H 4.637395 8.530615 2.164082 9.965326 5.932478 41 H 5.520228 9.390020 2.146713 9.746090 5.204393 42 H 1.080769 6.922268 4.803406 8.247364 3.149697 43 H 7.584217 1.081200 9.807876 2.945855 8.443384 44 H 3.135141 8.478659 5.778272 8.578693 1.081214 45 H 9.135264 2.738692 11.322552 2.164547 9.573083 46 H 7.324460 4.028945 8.748517 2.148134 7.000691 47 H 10.886008 5.076699 13.148450 3.409853 10.946956 48 H 9.440617 5.892823 11.027249 3.411061 8.805796 26 27 28 29 30 26 C 0.000000 27 C 2.417981 0.000000 28 C 1.385728 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717246 2.451728 2.451562 1.428561 32 H 6.810345 6.134357 8.076457 7.512718 8.386276 33 H 5.731514 4.910417 6.825322 6.149638 7.007650 34 H 7.024364 6.427484 8.244122 7.740326 8.562580 35 H 6.187664 4.660800 7.125539 5.841429 6.979698 36 H 7.661085 6.340329 8.715452 7.574355 8.680314 37 H 6.510415 5.573961 7.606965 6.818230 7.743902 38 H 6.874752 5.163462 7.721812 6.239433 7.448147 39 H 8.704018 6.881461 9.575361 7.946202 9.241393 40 H 11.149874 10.190471 12.375352 11.514529 12.545488 41 H 11.133048 9.363887 12.047870 10.426342 11.729288 42 H 9.278981 8.530534 10.407863 9.744287 10.621966 43 H 2.927630 4.311118 4.259502 5.312217 5.292649 44 H 9.750781 8.196366 10.477592 9.042263 10.155542 45 H 1.085285 3.406915 2.133563 3.878243 3.390370 46 H 3.396468 1.084717 3.876817 2.149191 3.398996 47 H 2.149339 3.877397 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085339 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322490 3.301128 0.000000 34 H 9.925506 2.578091 1.778482 0.000000 35 H 8.218967 3.061666 4.289289 4.727583 0.000000 36 H 9.955229 2.501239 4.743039 4.520138 1.775670 37 H 9.049784 2.483909 4.905938 4.855758 1.774303 38 H 8.613301 4.033231 2.566561 3.473928 3.486809 39 H 10.381140 4.310096 4.507690 4.621377 3.490824 40 H 13.895129 4.521074 6.126002 4.662596 6.452930 41 H 12.859406 5.808298 6.570005 6.159625 5.525956 42 H 11.905091 4.726819 3.641121 2.544267 6.711865 43 H 6.626679 5.172362 4.590719 5.262716 5.934181 44 H 11.147009 6.857678 4.779882 5.184206 7.047459 45 H 4.583095 6.842685 5.943371 7.047390 6.647457 46 H 4.597679 5.562942 4.412090 5.915158 3.817532 47 H 2.673675 8.957269 7.720324 9.090121 8.141637 48 H 2.673385 8.041535 6.636197 8.266434 6.066426 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983283 4.821816 0.000000 39 H 3.133469 4.671953 2.394813 0.000000 40 H 4.961548 6.181021 6.006831 4.954202 0.000000 41 H 4.504965 6.274174 4.731746 2.501130 4.303173 42 H 6.195829 7.016050 4.496757 5.225038 4.233996 43 H 6.849205 5.674931 6.556698 8.261207 9.375891 44 H 7.091626 8.242649 3.648092 4.460381 6.723927 45 H 7.970070 6.712299 7.409565 9.223205 11.207061 46 H 5.513670 4.974620 4.242388 5.853887 9.416073 47 H 9.700354 8.515567 8.757395 10.637772 13.290260 48 H 7.821872 7.237852 6.324249 7.910280 11.839762 41 42 43 44 45 41 H 0.000000 42 H 5.989965 0.000000 43 H 10.432915 7.586879 0.000000 44 H 5.409564 4.166841 9.274854 0.000000 45 H 11.589681 9.337614 2.281354 10.236777 0.000000 46 H 8.334581 7.935025 4.777513 7.400470 4.298857 47 H 13.105038 11.246213 4.716267 11.429156 2.459482 48 H 10.351824 10.135600 6.332051 8.995251 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865686 0.0628069 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936285178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393689546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000003 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3021 2448. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2570 213. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 5 cycles NFock= 5 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 0.000001473 -0.000001735 -0.000001102 2 9 0.000001045 -0.000001182 0.000001106 3 9 -0.000000639 0.000000925 0.000002644 4 8 -0.000000637 0.000000995 0.000000897 5 7 0.000000132 -0.000000053 0.000001978 6 7 -0.000000153 -0.000000454 -0.000001347 7 7 -0.000000192 0.000000155 0.000002622 8 7 -0.000000134 -0.000000794 0.000004128 9 7 -0.000000819 0.000001142 -0.000003311 10 6 -0.000000233 0.000000319 0.000000279 11 6 0.000000328 -0.000000558 -0.000000511 12 6 0.000000274 -0.000000984 0.000001077 13 6 -0.000000141 0.000000211 0.000001616 14 6 -0.000000389 0.000000871 -0.000001118 15 6 0.000000424 -0.000000396 -0.000001773 16 6 0.000000535 -0.000000206 0.000000970 17 6 -0.000000774 0.000001135 0.000001492 18 6 0.000001093 -0.000000409 -0.000001634 19 6 -0.000000241 -0.000000172 0.000001564 20 6 -0.000000852 0.000001365 0.000001919 21 6 0.000000468 -0.000000721 0.000003480 22 6 0.000000986 -0.000001561 -0.000002134 23 6 -0.000000623 0.000000521 0.000002495 24 6 -0.000000041 -0.000000369 -0.000002300 25 6 0.000000649 -0.000000045 0.000003567 26 6 0.000000191 -0.000000774 -0.000002837 27 6 -0.000000379 0.000000329 -0.000001297 28 6 0.000000491 -0.000000255 -0.000003308 29 6 -0.000000757 0.000001034 -0.000002432 30 6 -0.000000416 0.000000292 -0.000002436 31 6 -0.000000142 0.000001140 -0.000003429 32 1 0.000000416 -0.000000761 -0.000000554 33 1 0.000000605 -0.000000855 0.000000793 34 1 0.000001014 -0.000001251 0.000001227 35 1 -0.000000784 0.000001005 -0.000001294 36 1 -0.000000634 0.000000813 -0.000000948 37 1 -0.000000187 0.000000272 -0.000002102 38 1 -0.000000563 0.000000718 0.000001224 39 1 -0.000001248 0.000001630 0.000001256 40 1 0.000000491 -0.000000662 0.000001962 41 1 -0.000001408 0.000001996 0.000002336 42 1 0.000001044 -0.000001674 0.000003159 43 1 0.000001444 -0.000002152 -0.000002157 44 1 -0.000000645 0.000000743 0.000004242 45 1 0.000001104 -0.000001391 -0.000003042 46 1 -0.000000703 0.000000924 -0.000001461 47 1 0.000000579 -0.000000719 -0.000003603 48 1 -0.000001054 0.000001600 -0.000001902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004242 RMS 0.000001469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000127 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= 8.64D-12 DEPred=-2.21D-11 R=-3.91D-01 Trust test=-3.91D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.50686037D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30793 0.69207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 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 0.000300 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.976293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633126 2.627136 2 9 0 -3.562614 -1.017881 1.751504 3 9 0 -6.953658 -0.906178 -1.480695 4 8 0 -0.769906 0.275552 -1.203634 5 7 0 -2.138741 1.986179 0.763990 6 7 0 1.556313 -1.068446 0.257635 7 7 0 -1.855253 2.696683 -0.349370 8 7 0 -3.726377 3.486132 0.631537 9 7 0 8.613568 0.928106 -1.745827 10 6 0 -1.497814 -0.216166 -0.101793 11 6 0 -0.873094 -1.582565 0.305069 12 6 0 -1.381771 0.793727 1.068037 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802279 -2.536249 -0.888870 15 6 0 0.489297 -1.406005 0.914280 16 6 0 -3.934333 -0.803304 0.467791 17 6 0 -3.417792 -0.208301 -1.772192 18 6 0 2.655889 -0.964238 1.077972 19 6 0 -5.274496 -0.973792 0.158920 20 6 0 -4.752361 -0.368212 -2.134177 21 6 0 -3.260867 2.458880 1.325300 22 6 0 2.411824 -1.233733 2.402341 23 6 0 -5.660375 -0.748564 -1.155942 24 6 0 3.943021 -0.572128 0.491625 25 6 0 -2.836142 3.584628 -0.383374 26 6 0 5.139553 -0.645134 1.221761 27 6 0 3.982845 -0.109143 -0.832835 28 6 0 6.342448 -0.258830 0.652501 29 6 0 5.180360 0.278320 -1.413937 30 6 0 6.367811 0.206440 -0.671248 31 6 0 7.605532 0.604009 -1.263510 32 1 0 -1.531105 -2.008903 1.069147 33 1 0 -0.331250 1.063729 1.198439 34 1 0 -1.765289 0.383513 2.000834 35 1 0 -0.133751 -2.135247 -1.652110 36 1 0 -1.794008 -2.674818 -1.327441 37 1 0 -0.424514 -3.511292 -0.570396 38 1 0 -0.985364 1.225218 -1.278103 39 1 0 -2.686368 0.082954 -2.517842 40 1 0 -5.988726 -1.269219 0.918752 41 1 0 -5.088825 -0.202976 -3.151949 42 1 0 -3.686944 2.036005 2.224019 43 1 0 3.095115 -1.209382 3.239905 44 1 0 -2.900651 4.328059 -1.165789 45 1 0 5.137212 -1.017679 2.241099 46 1 0 3.057371 -0.055774 -1.396094 47 1 0 7.264102 -0.319637 1.222217 48 1 0 5.203997 0.638247 -2.437584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998352 3.467992 6.048782 2.944741 0.000000 6 N 2.562173 5.332693 8.687217 3.058257 4.820846 7 N 5.869883 4.596382 6.344622 2.787404 1.350834 8 N 7.094540 4.644058 5.845448 4.734596 2.188148 9 N 9.345254 12.817082 15.677162 9.421750 11.091927 10 C 3.815816 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593755 2.916355 6.358588 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826788 14 C 3.952735 4.110531 6.391154 2.829549 4.997042 15 C 1.749197 4.155666 7.834750 2.983083 4.293726 16 C 5.234936 1.353564 3.594928 3.737805 3.330630 17 C 6.233200 3.618400 3.615847 2.751123 3.589420 18 C 2.536747 6.255102 9.944523 4.298706 5.638441 19 C 6.554622 2.338548 2.347870 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557799 21 C 5.883938 3.515760 5.730090 4.167411 1.340776 22 C 1.712540 6.013658 10.143841 5.040278 5.810307 23 C 7.505851 3.595327 1.342717 4.996776 4.854571 24 C 3.975753 7.623683 11.078774 5.079777 6.603555 25 C 7.016619 5.125285 6.190751 3.986495 2.087547 26 C 4.702805 8.726240 12.394239 6.453829 7.752866 27 C 4.966828 8.027363 10.984629 4.782690 6.664386 28 C 6.077176 9.994709 13.481692 7.369964 8.773999 29 C 6.285541 9.388277 12.191878 5.953982 7.824921 30 C 6.759532 10.294757 13.392336 7.157878 8.808451 31 C 8.184086 11.681109 14.638915 8.382090 10.048483 32 H 2.797449 2.361094 6.092764 3.311146 4.052533 33 H 3.241735 3.883386 7.410437 2.565852 2.075255 34 H 3.293176 2.292694 6.379931 3.357240 2.058589 35 H 4.400681 4.958850 6.931892 2.533332 5.181088 36 H 4.822416 3.918329 5.456515 3.125507 5.120333 37 H 3.893448 4.632060 7.088369 3.854928 5.911120 38 H 5.145234 4.566424 6.340696 0.976644 2.465662 39 H 6.426915 4.495215 4.501535 2.331751 3.833090 40 H 6.972798 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762140 5.369355 42 H 5.780648 3.092724 5.749153 4.832919 2.128637 43 H 2.449417 6.824762 11.106477 6.073587 6.613246 44 H 7.958340 6.125999 6.627463 4.578681 3.128731 45 H 4.435366 8.713591 12.651218 6.959358 8.009026 46 H 4.893291 7.393052 10.047439 3.846409 5.986244 47 H 6.780830 10.862112 14.484284 8.413340 9.692277 48 H 7.109437 9.856200 12.292659 6.110785 8.122980 6 7 8 9 10 6 N 0.000000 7 N 5.116975 0.000000 8 N 6.985042 2.255330 0.000000 9 N 7.602955 10.708603 12.824570 0.000000 10 C 3.191122 2.945122 4.383067 10.307873 0.000000 11 C 2.483664 4.439019 5.825762 10.025288 1.556553 12 C 3.571663 2.419601 3.596771 10.384733 1.549791 13 C 4.631378 3.311417 4.125777 11.733300 1.531780 14 C 3.005309 5.365015 6.865207 10.069474 2.546772 15 C 1.297557 4.891398 6.464121 8.861604 2.529176 16 C 5.501060 4.152136 4.297595 12.858760 2.570172 17 C 5.440751 3.592337 4.418368 12.084939 2.544919 18 C 1.375819 5.982478 7.793486 6.859209 4.382317 19 C 6.832179 5.042020 4.744572 14.146505 3.860738 20 C 6.783101 4.579557 4.853636 13.434258 3.840023 21 C 6.065243 2.199277 1.324105 12.360311 3.507253 22 C 2.314948 6.420905 7.942946 7.768042 4.753041 23 C 7.360782 5.196079 4.986791 14.384180 4.326845 24 C 2.448970 6.709126 8.678059 5.391744 5.484663 25 C 6.430836 1.323535 1.353612 11.832550 4.039362 26 C 3.734747 7.909709 9.799002 4.832229 6.781626 27 C 2.827975 6.495366 8.631483 4.832498 5.530235 28 C 4.870162 8.771608 10.742738 3.509812 7.876578 29 C 4.212083 7.515426 9.685246 3.509885 6.823800 30 C 5.063464 8.597889 10.693281 2.592093 7.897527 31 C 6.457866 9.732492 11.845252 1.163531 9.213749 32 H 3.327937 4.925424 5.933476 10.929981 2.141521 33 H 2.999029 2.717506 4.209074 9.417901 2.165549 34 H 4.022433 3.298834 3.917536 11.047838 2.202771 35 H 2.764328 5.292281 7.051376 9.268684 2.819046 36 H 4.039499 5.460164 6.747514 11.021513 2.763134 37 H 3.252201 6.374544 7.830127 10.137890 3.497058 38 H 3.752267 1.945369 4.033809 9.614912 1.929741 39 H 5.198975 3.496369 4.752034 11.357766 2.709138 40 H 7.576609 5.867036 5.273906 15.005172 4.724269 41 H 7.518787 5.168990 5.457156 13.820713 4.711580 42 H 6.402814 3.227060 2.154164 12.972652 3.908192 43 H 3.358825 7.255783 8.682407 7.738197 5.766144 44 H 7.142334 2.102566 2.149662 12.019707 4.873399 45 H 4.093841 8.330761 10.071654 5.636196 7.082028 46 H 2.452243 5.727611 7.916794 5.653464 4.738211 47 H 5.836950 9.732971 11.645747 3.491018 8.861991 48 H 4.845885 7.644005 9.863140 3.491092 7.148441 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560773 3.635429 1.395885 3.611165 4.890498 18 C 3.665164 4.403775 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402006 5.991537 5.400926 22 C 3.912917 4.503589 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183458 6.522002 24 C 4.924504 5.527315 6.982492 5.318027 3.578016 25 C 5.570224 3.465678 4.006426 6.469719 6.135867 26 C 6.153944 6.679941 8.288188 6.583043 4.722113 27 C 5.200571 5.762603 6.971114 5.365762 4.115719 28 C 7.344183 7.806670 9.382509 7.655690 5.970253 29 C 6.562178 7.034728 8.236536 6.632456 5.501238 30 C 7.522263 7.964047 9.362693 7.679837 6.298477 31 C 8.895428 9.286749 10.656458 8.982921 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187907 2.617943 34 H 2.745377 1.088793 2.861093 4.219335 3.076708 35 H 2.163939 4.187558 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093193 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636673 6.479468 41 H 5.623756 5.704730 3.426533 5.379606 7.006921 42 H 4.969323 2.862406 3.711434 6.238339 5.568108 43 H 4.949668 5.363950 7.153194 5.830698 3.498211 44 H 6.419493 4.448425 4.798488 7.183215 6.978390 45 H 6.339643 6.866906 8.569956 6.883336 4.849161 46 H 4.546823 5.147773 6.111168 4.615943 3.708902 47 H 8.285536 8.718628 10.374658 8.627663 6.868261 48 H 7.027459 7.462298 8.476180 6.967876 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620366 6.751628 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439582 4.090591 6.840096 4.147093 4.710093 22 C 6.648418 7.243111 1.373371 8.011244 8.523770 23 C 2.370385 2.387640 8.613775 1.388702 1.387840 24 C 7.880781 7.709657 1.467740 9.232261 9.085487 25 C 4.602657 4.080863 7.279431 5.197966 4.728863 26 C 9.106530 9.076494 2.508205 10.473302 10.449352 27 C 8.053272 7.460674 2.478545 9.350378 8.835407 28 C 10.292851 10.057036 3.777479 11.649385 11.439944 29 C 9.369548 8.619360 3.758526 10.646393 9.979764 30 C 10.413989 9.856071 4.267157 11.731387 11.230699 31 C 11.753570 11.064912 5.695692 13.054037 12.426616 32 H 2.755105 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909211 4.161338 4.713270 4.189208 5.156162 35 H 4.551096 3.809523 4.075132 5.572797 4.968536 36 H 3.362501 2.986333 5.339820 4.149283 3.837069 37 H 4.553005 4.616685 4.323596 5.522059 5.572667 38 H 3.982395 2.866324 4.858347 5.029646 4.178773 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404480 1.084606 42 H 3.347717 4.591193 7.109599 3.980431 5.090112 43 H 7.567209 8.278964 2.219678 8.921792 9.548361 44 H 5.483427 4.605836 7.994874 5.958156 5.140191 45 H 9.245729 9.484181 2.740927 10.617959 10.833673 46 H 7.274393 6.487870 2.665989 8.525305 7.850751 47 H 11.234235 11.094222 4.655314 12.600594 12.476503 48 H 9.696822 8.688765 4.628169 10.915096 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711889 8.834996 0.000000 24 C 7.859900 2.536360 9.745297 0.000000 25 C 2.089800 7.649703 5.229695 8.000080 0.000000 26 C 8.956153 3.029971 11.059051 1.403609 9.169463 27 C 7.982710 3.768179 9.669795 1.403615 7.768175 28 C 10.003113 4.411596 12.148171 2.425137 10.004585 29 C 9.138521 4.951270 10.892317 2.425992 8.732585 30 C 10.088168 5.212570 12.075770 2.799652 9.808556 31 C 11.323476 6.617429 13.335115 4.228213 10.894369 32 H 4.797789 4.233791 4.856989 5.688928 5.924570 33 H 3.247337 3.775204 6.101400 4.630875 3.889929 34 H 2.645799 4.497217 5.139896 5.981284 4.132591 35 H 6.304746 4.871474 5.719496 4.864052 6.452099 36 H 5.961842 5.803191 4.323037 6.375249 6.415448 37 H 6.876155 4.697792 5.948930 5.370468 7.496866 38 H 3.671178 5.579695 5.076068 5.536367 3.129335 39 H 4.554647 7.206485 3.375042 7.309912 4.103670 40 H 4.637372 8.530623 2.164082 9.965338 5.932466 41 H 5.520205 9.390012 2.146713 9.746083 5.204376 42 H 1.080769 6.922279 4.803373 8.247418 3.149698 43 H 7.584219 1.081200 9.807876 2.945858 8.443370 44 H 3.135141 8.478648 5.778259 8.578735 1.081214 45 H 9.135255 2.738689 11.322552 2.164548 9.573059 46 H 7.324589 4.028949 8.748527 2.148134 7.000830 47 H 10.886035 5.076699 13.148450 3.409854 10.946970 48 H 9.440759 5.892828 11.027258 3.411061 8.805951 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512713 8.386274 33 H 5.731530 4.910511 6.825354 6.149734 7.007717 34 H 7.024379 6.427553 8.244149 7.740398 8.562633 35 H 6.187674 4.660759 7.125540 5.841388 6.979678 36 H 7.661091 6.340296 8.715451 7.574320 8.680296 37 H 6.510417 5.573895 7.606954 6.818162 7.743861 38 H 6.874747 5.163514 7.721817 6.239488 7.448179 39 H 8.704010 6.881465 9.575354 7.946206 9.241392 40 H 11.149883 10.190489 12.375363 11.514547 12.545504 41 H 11.133039 9.363882 12.047861 10.426336 11.729280 42 H 9.279012 8.530631 10.407912 9.744396 10.622051 43 H 2.927628 4.311125 4.259504 5.312226 5.292656 44 H 9.750791 8.196471 10.477624 9.042383 10.155624 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322563 3.301126 0.000000 34 H 9.925565 2.578088 1.778482 0.000000 35 H 8.218944 3.061666 4.289298 4.727586 0.000000 36 H 9.955207 2.501238 4.743043 4.520136 1.775669 37 H 9.049737 2.483911 4.905944 4.855760 1.774303 38 H 8.613339 4.033232 2.566555 3.473929 3.486811 39 H 10.381139 4.310103 4.507687 4.621381 3.490811 40 H 13.895146 4.521076 6.126002 4.662601 6.452911 41 H 12.859398 5.808304 6.570002 6.159629 5.525934 42 H 11.905187 4.726801 3.641128 2.544267 6.711847 43 H 6.626687 5.172363 4.590708 5.262712 5.934190 44 H 11.147106 6.857673 4.779879 5.184206 7.047451 45 H 4.583095 6.842693 5.943355 7.047381 6.647487 46 H 4.597680 5.562934 4.412215 5.915246 3.817461 47 H 2.673675 8.957272 7.720340 9.090136 8.141648 48 H 2.673386 8.041528 6.636314 8.266522 6.066366 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671952 2.394814 0.000000 40 H 4.961526 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731747 2.501129 4.303173 42 H 6.195798 7.016031 4.496751 5.225017 4.233962 43 H 6.849210 5.674942 6.556675 8.261194 9.375900 44 H 7.091620 8.242643 3.648090 4.460368 6.723916 45 H 7.970094 6.712332 7.409541 9.223194 11.207067 46 H 5.513618 4.974525 4.242472 5.853896 9.416094 47 H 9.700361 8.515571 8.757390 10.637762 13.290269 48 H 7.821822 7.237762 6.324327 7.910288 11.839783 41 42 43 44 45 41 H 0.000000 42 H 5.989936 0.000000 43 H 10.432906 7.586889 0.000000 44 H 5.409548 4.166841 9.274837 0.000000 45 H 11.589673 9.337612 2.281342 10.236749 0.000000 46 H 8.334579 7.935145 4.777522 7.400612 4.298856 47 H 13.105028 11.246247 4.716265 11.429167 2.459481 48 H 10.351819 10.135734 6.332061 8.995415 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934004415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391407920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001232 -0.000001735 -0.000001412 2 9 0.000000882 -0.000001207 0.000001077 3 9 -0.000000587 0.000000898 0.000002699 4 8 -0.000000559 0.000000808 0.000000609 5 7 0.000000530 -0.000000491 0.000002087 6 7 0.000000057 -0.000000195 -0.000001319 7 7 -0.000000299 0.000000228 0.000002662 8 7 0.000000207 -0.000000364 0.000003968 9 7 -0.000000838 0.000001220 -0.000003356 10 6 0.000000051 0.000000088 0.000000543 11 6 0.000000250 -0.000000249 -0.000000528 12 6 0.000000474 -0.000000765 0.000001181 13 6 -0.000000068 0.000000293 0.000001175 14 6 -0.000000371 0.000000577 -0.000001235 15 6 0.000000446 -0.000000587 -0.000001218 16 6 0.000000161 -0.000000395 0.000001440 17 6 -0.000000942 0.000001124 0.000001299 18 6 0.000000614 -0.000000659 -0.000001852 19 6 -0.000000022 -0.000000165 0.000001744 20 6 -0.000001010 0.000001313 0.000002071 21 6 0.000000496 -0.000000890 0.000003270 22 6 0.000001152 -0.000001559 -0.000001962 23 6 -0.000000502 0.000000696 0.000002115 24 6 0.000000202 -0.000000309 -0.000002199 25 6 -0.000000035 0.000000059 0.000003740 26 6 0.000000526 -0.000000773 -0.000002816 27 6 -0.000000382 0.000000547 -0.000001808 28 6 0.000000323 -0.000000410 -0.000003028 29 6 -0.000000766 0.000000980 -0.000002259 30 6 -0.000000364 0.000000452 -0.000002733 31 6 -0.000000393 0.000000950 -0.000003221 32 1 0.000000493 -0.000000732 -0.000000576 33 1 0.000000549 -0.000000817 0.000000865 34 1 0.000000925 -0.000001357 0.000001155 35 1 -0.000000737 0.000001065 -0.000001319 36 1 -0.000000607 0.000000832 -0.000000906 37 1 -0.000000223 0.000000357 -0.000002081 38 1 -0.000000610 0.000000786 0.000001296 39 1 -0.000001158 0.000001609 0.000001340 40 1 0.000000465 -0.000000672 0.000001992 41 1 -0.000001429 0.000001994 0.000002308 42 1 0.000000992 -0.000001561 0.000003166 43 1 0.000001535 -0.000002110 -0.000002181 44 1 -0.000000591 0.000000713 0.000004235 45 1 0.000001074 -0.000001432 -0.000003037 46 1 -0.000000631 0.000000938 -0.000001432 47 1 0.000000596 -0.000000741 -0.000003577 48 1 -0.000001111 0.000001648 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000037 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -2.91D-11 DEPred=-5.98D-11 R= 4.87D-01 Trust test= 4.87D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.03326480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82677 0.17323 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 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3.13902 D98 -0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D102 0.02247 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 -0.00000 0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 -0.00000 0.00000 -0.00000 3.12492 D112 -0.01043 0.00000 -0.00000 0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 -0.00000 0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.555826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633135 2.627136 2 9 0 -3.562613 -1.017876 1.751506 3 9 0 -6.953660 -0.906174 -1.480689 4 8 0 -0.769905 0.275544 -1.203637 5 7 0 -2.138735 1.986179 0.763984 6 7 0 1.556312 -1.068448 0.257636 7 7 0 -1.855247 2.696679 -0.349379 8 7 0 -3.726366 3.486137 0.631530 9 7 0 8.613562 0.928126 -1.745821 10 6 0 -1.497813 -0.216170 -0.101794 11 6 0 -0.873095 -1.582569 0.305070 12 6 0 -1.381767 0.793726 1.068033 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802283 -2.536256 -0.888867 15 6 0 0.489295 -1.406010 0.914281 16 6 0 -3.934333 -0.803301 0.467794 17 6 0 -3.417793 -0.208305 -1.772192 18 6 0 2.655887 -0.964242 1.077972 19 6 0 -5.274497 -0.973787 0.158924 20 6 0 -4.752362 -0.368214 -2.134175 21 6 0 -3.260858 2.458885 1.325295 22 6 0 2.411824 -1.233740 2.402341 23 6 0 -5.660376 -0.748562 -1.155939 24 6 0 3.943018 -0.572129 0.491626 25 6 0 -2.836132 3.584627 -0.383383 26 6 0 5.139552 -0.645144 1.221758 27 6 0 3.982840 -0.109129 -0.832829 28 6 0 6.342446 -0.258836 0.652499 29 6 0 5.180354 0.278339 -1.413930 30 6 0 6.367807 0.206449 -0.671245 31 6 0 7.605527 0.604023 -1.263506 32 1 0 -1.531107 -2.008904 1.069149 33 1 0 -0.331246 1.063725 1.198434 34 1 0 -1.765285 0.383515 2.000831 35 1 0 -0.133753 -2.135256 -1.652107 36 1 0 -1.794012 -2.674823 -1.327437 37 1 0 -0.424520 -3.511298 -0.570390 38 1 0 -0.985362 1.225211 -1.278109 39 1 0 -2.686369 0.082947 -2.517843 40 1 0 -5.988726 -1.269211 0.918757 41 1 0 -5.088827 -0.202980 -3.151947 42 1 0 -3.686934 2.036013 2.224016 43 1 0 3.095116 -1.209391 3.239904 44 1 0 -2.900641 4.328056 -1.165800 45 1 0 5.137213 -1.017701 2.241091 46 1 0 3.057364 -0.055753 -1.396085 47 1 0 7.264103 -0.319651 1.222212 48 1 0 5.203989 0.638277 -2.437574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545750 4.266735 6.301749 0.000000 5 N 4.998357 3.467992 6.048782 2.944741 0.000000 6 N 2.562173 5.332691 8.687216 3.058254 4.820841 7 N 5.869888 4.596382 6.344622 2.787403 1.350834 8 N 7.094545 4.644060 5.845451 4.734597 2.188148 9 N 9.345254 12.817077 15.677160 9.421745 11.091911 10 C 3.815818 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593760 2.916355 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952733 4.110532 6.391155 2.829549 4.997042 15 C 1.749197 4.155666 7.834749 2.983084 4.293725 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255100 9.944522 4.298705 5.638437 19 C 6.554622 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883943 3.515762 5.730092 4.167412 1.340777 22 C 1.712540 6.013658 10.143841 5.040280 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623680 11.078773 5.079775 6.603547 25 C 7.016624 5.125286 6.190752 3.986495 2.087547 26 C 4.702805 8.726239 12.394238 6.453828 7.752863 27 C 4.966828 8.027358 10.984627 4.782683 6.664368 28 C 6.077176 9.994707 13.481690 7.369963 8.773993 29 C 6.285540 9.388271 12.191875 5.953975 7.824902 30 C 6.759532 10.294753 13.392334 7.157873 8.808438 31 C 8.184086 11.681104 14.638913 8.382085 10.048468 32 H 2.797448 2.361094 6.092763 3.311147 4.052533 33 H 3.241740 3.883386 7.410437 2.565852 2.075255 34 H 3.293180 2.292694 6.379931 3.357240 2.058589 35 H 4.400679 4.958851 6.931894 2.533332 5.181088 36 H 4.822414 3.918331 5.456516 3.125506 5.120333 37 H 3.893444 4.632061 7.088370 3.854928 5.911120 38 H 5.145238 4.566424 6.340696 0.976644 2.465661 39 H 6.426917 4.495215 4.501535 2.331751 3.833090 40 H 6.972798 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369355 42 H 5.780652 3.092727 5.749157 4.832920 2.128638 43 H 2.449417 6.824761 11.106477 6.073589 6.613247 44 H 7.958345 6.125999 6.627464 4.578681 3.128731 45 H 4.435366 8.713591 12.651217 6.959360 8.009030 46 H 4.893290 7.393045 10.047436 3.846399 5.986220 47 H 6.780830 10.862110 14.484283 8.413340 9.692274 48 H 7.109436 9.856193 12.292655 6.110776 8.122955 6 7 8 9 10 6 N 0.000000 7 N 5.116970 0.000000 8 N 6.985036 2.255330 0.000000 9 N 7.602955 10.708584 12.824548 0.000000 10 C 3.191120 2.945122 4.383068 10.307868 0.000000 11 C 2.483664 4.439018 5.825763 10.025288 1.556553 12 C 3.571658 2.419601 3.596771 10.384721 1.549791 13 C 4.631377 3.311416 4.125779 11.733295 1.531780 14 C 3.005311 5.365015 6.865208 10.069480 2.546771 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501059 4.152135 4.297597 12.858755 2.570172 17 C 5.440750 3.592336 4.418370 12.084936 2.544919 18 C 1.375819 5.982475 7.793481 6.859209 4.382315 19 C 6.832177 5.042020 4.744575 14.146501 3.860738 20 C 6.783100 4.579557 4.853639 13.434256 3.840023 21 C 6.065237 2.199277 1.324105 12.360292 3.507254 22 C 2.314948 6.420907 7.942946 7.768041 4.753041 23 C 7.360781 5.196079 4.986794 14.384177 4.326846 24 C 2.448970 6.709118 8.678050 5.391744 5.484660 25 C 6.430831 1.323535 1.353611 11.832529 4.039362 26 C 3.734747 7.909707 9.798998 4.832230 6.781624 27 C 2.827976 6.495347 8.631462 4.832498 5.530228 28 C 4.870162 8.771602 10.742730 3.509812 7.876576 29 C 4.212084 7.515405 9.685223 3.509885 6.823793 30 C 5.063464 8.597875 10.693265 2.592093 7.897522 31 C 6.457866 9.732475 11.845233 1.163531 9.213744 32 H 3.327937 4.925424 5.933477 10.929982 2.141521 33 H 2.999023 2.717506 4.209074 9.417888 2.165549 34 H 4.022429 3.298834 3.917536 11.047827 2.202771 35 H 2.764329 5.292281 7.051378 9.268690 2.819046 36 H 4.039500 5.460163 6.747516 11.021518 2.763134 37 H 3.252205 6.374543 7.830128 10.137901 3.497058 38 H 3.752264 1.945368 4.033809 9.614902 1.929741 39 H 5.198974 3.496369 4.752036 11.357763 2.709138 40 H 7.576608 5.867035 5.273908 15.005169 4.724270 41 H 7.518787 5.168989 5.457159 13.820711 4.711580 42 H 6.402809 3.227060 2.154165 12.972634 3.908193 43 H 3.358825 7.255785 8.682408 7.738196 5.766145 44 H 7.142328 2.102566 2.149661 12.019684 4.873399 45 H 4.093840 8.330765 10.071658 5.636196 7.082029 46 H 2.452245 5.727584 7.916767 5.653465 4.738202 47 H 5.836950 9.732968 11.645743 3.491018 8.861990 48 H 4.845886 7.643977 9.863110 3.491092 7.148433 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827976 4.486769 17 C 3.560773 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403771 5.861123 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851791 5.829124 20 C 4.740599 4.792197 2.440261 4.674861 6.151835 21 C 4.803709 2.523871 3.402008 5.991539 5.400926 22 C 3.912917 4.503590 6.154382 4.781116 2.437235 23 C 5.074265 5.062726 2.795202 5.183459 6.522002 24 C 4.924504 5.527309 6.982490 5.318029 3.578016 25 C 5.570224 3.465678 4.006426 6.469719 6.135867 26 C 6.153943 6.679939 8.288187 6.583042 4.722113 27 C 5.200572 5.762589 6.971109 5.365769 4.115719 28 C 7.344182 7.806665 9.382507 7.655691 5.970252 29 C 6.562178 7.034714 8.236531 6.632463 5.501239 30 C 7.522263 7.964036 9.362689 7.679842 6.298477 31 C 8.895428 9.286738 10.656454 8.982926 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187906 2.617942 34 H 2.745377 1.088794 2.861093 4.219335 3.076707 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745763 3.881456 2.131143 3.614356 4.907271 40 H 5.161830 5.049957 3.426965 5.636675 6.479468 41 H 5.623755 5.704730 3.426533 5.379607 7.006921 42 H 4.969324 2.862407 3.711437 6.238341 5.568108 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419493 4.448425 4.798488 7.183215 6.978389 45 H 6.339642 6.866908 8.569956 6.883332 4.849160 46 H 4.546824 5.147755 6.111162 4.615955 3.708903 47 H 8.285536 8.718626 10.374657 8.627662 6.868261 48 H 7.027460 7.462280 8.476174 6.967887 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751627 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439584 4.090593 6.840091 4.147096 4.710096 22 C 6.648417 7.243112 1.373371 8.011243 8.523771 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232259 9.085485 25 C 4.602658 4.080865 7.279427 5.197967 4.728865 26 C 9.106529 9.076493 2.508205 10.473301 10.449351 27 C 8.053268 7.460671 2.478545 9.350374 8.835405 28 C 10.292849 10.057035 3.777478 11.649384 11.439943 29 C 9.369543 8.619357 3.758526 10.646389 9.979761 30 C 10.413985 9.856068 4.267157 11.731384 11.230697 31 C 11.753566 11.064910 5.695692 13.054034 12.426614 32 H 2.755104 3.856806 4.315359 3.989103 4.830075 33 H 4.123331 4.468719 3.612496 5.446813 5.718653 34 H 2.909210 4.161338 4.713267 4.189207 5.156161 35 H 4.551098 3.809525 4.075132 5.572799 4.968538 36 H 3.362502 2.986333 5.339821 4.149285 3.837070 37 H 4.553006 4.616685 4.323598 5.522060 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347720 4.591196 7.109595 3.980434 5.090115 43 H 7.567209 8.278965 2.219678 8.921792 9.548362 44 H 5.483427 4.605837 7.994870 5.958156 5.140192 45 H 9.245729 9.484181 2.740927 10.617959 10.833673 46 H 7.274387 6.487865 2.665989 8.525300 7.850747 47 H 11.234234 11.094221 4.655314 12.600593 12.476502 48 H 9.696815 8.688761 4.628169 10.915091 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711892 8.834996 0.000000 24 C 7.859891 2.536360 9.745295 0.000000 25 C 2.089800 7.649704 5.229696 8.000072 0.000000 26 C 8.956150 3.029971 11.059050 1.403609 9.169460 27 C 7.982691 3.768179 9.669792 1.403615 7.768154 28 C 10.003106 4.411596 12.148169 2.425137 10.004578 29 C 9.138501 4.951270 10.892314 2.425992 8.732561 30 C 10.088153 5.212569 12.075767 2.799652 9.808540 31 C 11.323459 6.617428 13.335113 4.228213 10.894350 32 H 4.797790 4.233791 4.856988 5.688929 5.924570 33 H 3.247336 3.775205 6.101400 4.630867 3.889929 34 H 2.645799 4.497217 5.139896 5.981278 4.132591 35 H 6.304748 4.871473 5.719498 4.864054 6.452099 36 H 5.961844 5.803190 4.323039 6.375251 6.415448 37 H 6.876157 4.697792 5.948930 5.370473 7.496867 38 H 3.671178 5.579697 5.076068 5.536363 3.129334 39 H 4.554649 7.206486 3.375042 7.309911 4.103671 40 H 4.637374 8.530623 2.164082 9.965336 5.932467 41 H 5.520207 9.390013 2.146713 9.746082 5.204378 42 H 1.080769 6.922278 4.803377 8.247409 3.149698 43 H 7.584219 1.081200 9.807876 2.945857 8.443371 44 H 3.135141 8.478649 5.778260 8.578726 1.081214 45 H 9.135258 2.738690 11.322552 2.164547 9.573063 46 H 7.324565 4.028947 8.748523 2.148134 7.000803 47 H 10.886032 5.076699 13.148449 3.409854 10.946966 48 H 9.440732 5.892827 11.027254 3.411061 8.805920 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134353 8.076459 7.512714 8.386275 33 H 5.731528 4.910494 6.825348 6.149716 7.007705 34 H 7.024378 6.427540 8.244145 7.740385 8.562624 35 H 6.187672 4.660767 7.125540 5.841396 6.979682 36 H 7.661090 6.340303 8.715451 7.574326 8.680299 37 H 6.510417 5.573908 7.606957 6.818175 7.743869 38 H 6.874746 5.163503 7.721814 6.239476 7.448171 39 H 8.704009 6.881461 9.575353 7.946202 9.241389 40 H 11.149882 10.190485 12.375362 11.514543 12.545501 41 H 11.133038 9.363880 12.047860 10.426334 11.729278 42 H 9.279008 8.530614 10.407905 9.744376 10.622037 43 H 2.927628 4.311124 4.259504 5.312225 5.292655 44 H 9.750788 8.196450 10.477617 9.042359 10.155607 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322550 3.301126 0.000000 34 H 9.925555 2.578089 1.778482 0.000000 35 H 8.218949 3.061666 4.289297 4.727586 0.000000 36 H 9.955212 2.501238 4.743042 4.520136 1.775669 37 H 9.049747 2.483911 4.905943 4.855760 1.774303 38 H 8.613330 4.033232 2.566556 3.473929 3.486811 39 H 10.381137 4.310102 4.507687 4.621380 3.490812 40 H 13.895143 4.521076 6.126002 4.662600 6.452913 41 H 12.859397 5.808303 6.570002 6.159629 5.525935 42 H 11.905170 4.726803 3.641127 2.544267 6.711849 43 H 6.626686 5.172363 4.590709 5.262713 5.934189 44 H 11.147086 6.857673 4.779879 5.184206 7.047451 45 H 4.583095 6.842692 5.943359 7.047384 6.647482 46 H 4.597680 5.562935 4.412192 5.915230 3.817474 47 H 2.673675 8.957272 7.720337 9.090134 8.141646 48 H 2.673386 8.041529 6.636292 8.266506 6.066377 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133474 4.671952 2.394814 0.000000 40 H 4.961528 6.181012 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731747 2.501129 4.303173 42 H 6.195801 7.016033 4.496751 5.225019 4.233965 43 H 6.849209 5.674941 6.556678 8.261196 9.375900 44 H 7.091619 8.242643 3.648089 4.460368 6.723916 45 H 7.970090 6.712326 7.409544 9.223195 11.207067 46 H 5.513628 4.974543 4.242455 5.853892 9.416089 47 H 9.700360 8.515571 8.757389 10.637762 13.290268 48 H 7.821831 7.237780 6.324311 7.910283 11.839778 41 42 43 44 45 41 H 0.000000 42 H 5.989939 0.000000 43 H 10.432907 7.586889 0.000000 44 H 5.409550 4.166842 9.274839 0.000000 45 H 11.589673 9.337615 2.281345 10.236754 0.000000 46 H 8.334576 7.935123 4.777520 7.400584 4.298856 47 H 13.105027 11.246243 4.716266 11.429164 2.459481 48 H 10.351816 10.135709 6.332059 8.995382 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935909381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393312900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2808 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2813 2472. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001272 -0.000001722 -0.000001352 2 9 0.000000855 -0.000001198 0.000001026 3 9 -0.000000661 0.000000887 0.000002671 4 8 -0.000000551 0.000000782 0.000000617 5 7 0.000000404 -0.000000468 0.000002239 6 7 0.000000073 -0.000000210 -0.000001387 7 7 -0.000000232 0.000000219 0.000002698 8 7 0.000000223 -0.000000481 0.000004027 9 7 -0.000000785 0.000001211 -0.000003384 10 6 -0.000000057 0.000000075 0.000000544 11 6 0.000000211 -0.000000282 -0.000000600 12 6 0.000000485 -0.000000772 0.000001201 13 6 -0.000000180 0.000000253 0.000001188 14 6 -0.000000389 0.000000589 -0.000001237 15 6 0.000000457 -0.000000580 -0.000001201 16 6 0.000000252 -0.000000359 0.000001312 17 6 -0.000000836 0.000001119 0.000001449 18 6 0.000000604 -0.000000662 -0.000001798 19 6 0.000000043 -0.000000174 0.000001794 20 6 -0.000000977 0.000001337 0.000002016 21 6 0.000000540 -0.000000908 0.000003217 22 6 0.000001121 -0.000001565 -0.000001932 23 6 -0.000000519 0.000000672 0.000002207 24 6 0.000000194 -0.000000301 -0.000002199 25 6 -0.000000081 0.000000155 0.000003677 26 6 0.000000581 -0.000000747 -0.000002795 27 6 -0.000000347 0.000000550 -0.000001865 28 6 0.000000346 -0.000000324 -0.000003202 29 6 -0.000000584 0.000000964 -0.000002189 30 6 -0.000000269 0.000000479 -0.000002783 31 6 -0.000000717 0.000000864 -0.000003065 32 1 0.000000515 -0.000000728 -0.000000579 33 1 0.000000560 -0.000000802 0.000000873 34 1 0.000000943 -0.000001329 0.000001111 35 1 -0.000000740 0.000001064 -0.000001312 36 1 -0.000000587 0.000000834 -0.000000895 37 1 -0.000000217 0.000000348 -0.000002082 38 1 -0.000000600 0.000000815 0.000001277 39 1 -0.000001167 0.000001613 0.000001332 40 1 0.000000462 -0.000000679 0.000001989 41 1 -0.000001449 0.000002003 0.000002270 42 1 0.000001028 -0.000001531 0.000003091 43 1 0.000001520 -0.000002115 -0.000002200 44 1 -0.000000593 0.000000726 0.000004224 45 1 0.000001067 -0.000001422 -0.000003020 46 1 -0.000000650 0.000000923 -0.000001444 47 1 0.000000561 -0.000000737 -0.000003566 48 1 -0.000001131 0.000001614 -0.000001962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000024 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= 2.50D-11 DEPred=-2.56D-12 R=-9.79D+00 Trust test=-9.79D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.34521945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30551 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 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2.10127 A77 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12621 0.00000 0.00000 0.00001 0.00001 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34132 D8 3.00614 -0.00000 0.00000 -0.00001 -0.00001 3.00613 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 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D101 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12117 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.797627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633072 2.627142 2 9 0 -3.562623 -1.017910 1.751487 3 9 0 -6.953638 -0.906196 -1.480742 4 8 0 -0.769901 0.275599 -1.203601 5 7 0 -2.138779 1.986178 0.764033 6 7 0 1.556324 -1.068437 0.257633 7 7 0 -1.855284 2.696705 -0.349310 8 7 0 -3.726448 3.486095 0.631570 9 7 0 8.613599 0.928004 -1.745868 10 6 0 -1.497816 -0.216144 -0.101776 11 6 0 -0.873086 -1.582544 0.305069 12 6 0 -1.381795 0.793732 1.068070 13 6 0 -2.971740 -0.418630 -0.466324 14 6 0 -0.802265 -2.536213 -0.888882 15 6 0 0.489304 -1.405980 0.914280 16 6 0 -3.934333 -0.803318 0.467774 17 6 0 -3.417778 -0.208272 -1.772194 18 6 0 2.655898 -0.964217 1.077972 19 6 0 -5.274491 -0.973817 0.158888 20 6 0 -4.752341 -0.368192 -2.134193 21 6 0 -3.260928 2.458844 1.325327 22 6 0 2.411827 -1.233687 2.402345 23 6 0 -5.660360 -0.748573 -1.155974 24 6 0 3.943033 -0.572128 0.491619 25 6 0 -2.836192 3.584628 -0.383320 26 6 0 5.139556 -0.645070 1.221776 27 6 0 3.982872 -0.109230 -0.832871 28 6 0 6.342455 -0.258791 0.652507 29 6 0 5.180391 0.278207 -1.413983 30 6 0 6.367833 0.206389 -0.671273 31 6 0 7.605558 0.603931 -1.263544 32 1 0 -1.531094 -2.008896 1.069142 33 1 0 -0.331279 1.063746 1.198482 34 1 0 -1.765313 0.383501 2.000860 35 1 0 -0.133745 -2.135194 -1.652120 36 1 0 -1.793995 -2.674787 -1.327450 37 1 0 -0.424488 -3.511255 -0.570422 38 1 0 -0.985369 1.225264 -1.278059 39 1 0 -2.686351 0.083005 -2.517833 40 1 0 -5.988724 -1.269266 0.918708 41 1 0 -5.088797 -0.202943 -3.151966 42 1 0 -3.687013 2.035942 2.224031 43 1 0 3.095116 -1.209329 3.239910 44 1 0 -2.900703 4.328070 -1.165724 45 1 0 5.137206 -1.017542 2.241140 46 1 0 3.057405 -0.055909 -1.396146 47 1 0 7.264102 -0.319549 1.222241 48 1 0 5.204038 0.638066 -2.437654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454818 0.000000 3 F 8.770991 4.686019 0.000000 4 O 4.545720 4.266732 6.301750 0.000000 5 N 4.998322 3.467988 6.048778 2.944740 0.000000 6 N 2.562173 5.332707 8.687216 3.058261 4.820882 7 N 5.869848 4.596381 6.344624 2.787404 1.350834 8 N 7.094513 4.644041 5.845412 4.734586 2.188148 9 N 9.345257 12.817115 15.677163 9.421770 11.092022 10 C 3.815799 2.888051 5.669543 1.409145 2.451669 11 C 2.840294 3.105567 6.373358 2.395710 3.814237 12 C 3.593727 2.916353 6.358587 2.409018 1.444781 13 C 4.998335 2.372122 4.137907 2.423556 2.826784 14 C 3.952750 4.110518 6.391137 2.829555 4.997041 15 C 1.749198 4.155674 7.834750 2.983073 4.293732 16 C 5.234937 1.353564 3.594928 3.737805 3.330626 17 C 6.233192 3.618400 3.615847 2.751124 3.589414 18 C 2.536747 6.255118 9.944524 4.298699 5.638468 19 C 6.554626 2.338549 2.347870 4.869163 4.354362 20 C 7.394285 4.115346 2.358422 4.140084 4.557794 21 C 5.883914 3.515743 5.730064 4.167403 1.340777 22 C 1.712540 6.013670 10.143843 5.040256 5.810302 23 C 7.505852 3.595327 1.342716 4.996777 4.854567 24 C 3.975754 7.623704 11.078775 5.079780 6.603604 25 C 7.016586 5.125277 6.190735 3.986489 2.087546 26 C 4.702805 8.726255 12.394238 6.453818 7.752881 27 C 4.966830 8.027396 10.984632 4.782717 6.664492 28 C 6.077178 9.994728 13.481690 7.369961 8.774033 29 C 6.285543 9.388312 12.191879 5.954010 7.825034 30 C 6.759534 10.294786 13.392336 7.157891 8.808530 31 C 8.184089 11.681140 14.638916 8.382107 10.048571 32 H 2.797453 2.361092 6.092770 3.311147 4.052529 33 H 3.241699 3.883386 7.410435 2.565846 2.075255 34 H 3.293152 2.292697 6.379936 3.357239 2.058589 35 H 4.400696 4.958837 6.931865 2.533335 5.181087 36 H 4.822428 3.918308 5.456494 3.125521 5.120329 37 H 3.893475 4.632053 7.088358 3.854931 5.911120 38 H 5.145202 4.566423 6.340697 0.976644 2.465662 39 H 6.426904 4.495215 4.501534 2.331755 3.833086 40 H 6.972806 2.577338 2.611559 5.841825 5.044196 41 H 8.346992 5.199733 2.600997 4.762142 5.369349 42 H 5.780629 3.092699 5.749118 4.832909 2.128637 43 H 2.449415 6.824773 11.106480 6.073562 6.613236 44 H 7.958305 6.125991 6.627448 4.578676 3.128730 45 H 4.435367 8.713597 12.651218 6.959337 8.009004 46 H 4.893293 7.393092 10.047444 3.846459 5.986386 47 H 6.780830 10.862126 14.484281 8.413330 9.692291 48 H 7.109440 9.856241 12.292661 6.110828 8.123126 6 7 8 9 10 6 N 0.000000 7 N 5.117006 0.000000 8 N 6.985075 2.255331 0.000000 9 N 7.602954 10.708697 12.824694 0.000000 10 C 3.191136 2.945123 4.383055 10.307901 0.000000 11 C 2.483664 4.439020 5.825752 10.025287 1.556554 12 C 3.571698 2.419601 3.596769 10.384805 1.549791 13 C 4.631385 3.311416 4.125753 11.733317 1.531779 14 C 3.005296 5.365018 6.865188 10.069445 2.546771 15 C 1.297556 4.891399 6.464124 8.861604 2.529175 16 C 5.501069 4.152136 4.297570 12.858782 2.570170 17 C 5.440751 3.592336 4.418337 12.084943 2.544919 18 C 1.375820 5.982495 7.793516 6.859210 4.382323 19 C 6.832185 5.042021 4.744543 14.146521 3.860737 20 C 6.783099 4.579557 4.853601 13.434257 3.840022 21 C 6.065279 2.199278 1.324105 12.360424 3.507243 22 C 2.314947 6.420890 7.942947 7.768046 4.753033 23 C 7.360783 5.196080 4.986757 14.384185 4.326845 24 C 2.448969 6.709167 8.678116 5.391746 5.484677 25 C 6.430866 1.323535 1.353612 11.832662 4.039355 26 C 3.734751 7.909713 9.799025 4.832230 6.781628 27 C 2.827969 6.495473 8.631603 4.832499 5.530268 28 C 4.870164 8.771632 10.742785 3.509812 7.876586 29 C 4.212079 7.515543 9.685381 3.509886 6.823834 30 C 5.063463 8.597964 10.693380 2.592093 7.897550 31 C 6.457865 9.732578 11.845366 1.163531 9.213775 32 H 3.327936 4.925423 5.933463 10.929979 2.141522 33 H 2.999075 2.717500 4.209078 9.417986 2.165548 34 H 4.022467 3.298834 3.917536 11.047908 2.202773 35 H 2.764319 5.292283 7.051358 9.268656 2.819044 36 H 4.039491 5.460168 6.747489 11.021487 2.763136 37 H 3.252176 6.374546 7.830111 10.137836 3.497058 38 H 3.752282 1.945370 4.033802 9.614956 1.929741 39 H 5.198974 3.496368 4.752006 11.357765 2.709139 40 H 7.576616 5.867037 5.273879 15.005192 4.724268 41 H 7.518782 5.168989 5.457119 13.820702 4.711579 42 H 6.402849 3.227061 2.154165 12.972766 3.908178 43 H 3.358825 7.255761 8.682406 7.738206 5.766134 44 H 7.142362 2.102566 2.149661 12.019824 4.873393 45 H 4.093850 8.330726 10.071635 5.636195 7.082020 46 H 2.452232 5.727763 7.916949 5.653466 4.738260 47 H 5.836954 9.732973 11.645772 3.491017 8.861993 48 H 4.845879 7.644162 9.863315 3.491094 7.148486 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529711 3.905643 3.060936 0.000000 15 C 1.502804 2.891954 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827961 4.486773 17 C 3.560773 3.635428 1.395885 3.611157 4.890495 18 C 3.665165 4.403799 5.861128 4.277683 2.217223 19 C 4.445705 4.370804 2.449854 4.851774 5.829127 20 C 4.740598 4.792196 2.440261 4.674849 6.151832 21 C 4.803701 2.523870 3.401985 5.991522 5.400932 22 C 3.912917 4.503586 6.154378 4.781123 2.437235 23 C 5.074264 5.062726 2.795203 5.183443 6.522002 24 C 4.924504 5.527356 6.982500 5.318013 3.578016 25 C 5.570219 3.465676 4.006413 6.469710 6.135867 26 C 6.153948 6.679955 8.288189 6.583050 4.722116 27 C 5.200566 5.762688 6.971134 5.365717 4.115715 28 C 7.344186 7.806698 9.382514 7.655688 5.970255 29 C 6.562173 7.034816 8.236557 6.632410 5.501235 30 C 7.522262 7.964108 9.362706 7.679813 6.298477 31 C 8.895427 9.286817 10.656473 8.982893 7.708679 32 H 1.094787 2.806602 2.638572 2.154788 2.114119 33 H 2.845100 1.092474 3.455583 4.187914 2.617953 34 H 2.745380 1.088793 2.861097 4.219336 3.076719 35 H 2.163940 4.187562 3.522346 1.090994 2.739772 36 H 2.169375 4.235451 2.686794 1.093194 3.442191 37 H 2.165098 4.704679 4.007949 1.093088 2.733412 38 H 3.225320 2.418201 2.703141 3.785986 3.728868 39 H 3.745766 3.881456 2.131144 3.614355 4.907267 40 H 5.161827 5.049957 3.426965 5.636656 6.479472 41 H 5.623755 5.704729 3.426532 5.379596 7.006916 42 H 4.969311 2.862405 3.711408 6.238317 5.568115 43 H 4.949667 5.363942 7.153189 5.830705 3.498211 44 H 6.419488 4.448423 4.798476 7.183207 6.978388 45 H 6.339653 6.866890 8.569951 6.883365 4.849168 46 H 4.546812 5.147888 6.111197 4.615872 3.708895 47 H 8.285541 8.718641 10.374658 8.627672 6.868265 48 H 7.027451 7.462408 8.476207 6.967813 6.135332 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620375 6.751625 0.000000 19 C 1.385823 2.786130 7.983476 0.000000 20 C 2.762011 1.392004 8.096620 2.428506 0.000000 21 C 3.439560 4.090568 6.840129 4.147069 4.710067 22 C 6.648423 7.243103 1.373371 8.011250 8.523765 23 C 2.370385 2.387640 8.613777 1.388701 1.387840 24 C 7.880794 7.709655 1.467740 9.232271 9.085483 25 C 4.602646 4.080846 7.279452 5.197953 4.728845 26 C 9.106537 9.076487 2.508205 10.473309 10.449346 27 C 8.053295 7.460681 2.478544 9.350394 8.835408 28 C 10.292862 10.057031 3.777479 11.649394 11.439937 29 C 9.369572 8.619367 3.758526 10.646410 9.979764 30 C 10.414007 9.856072 4.267158 11.731401 11.230696 31 C 11.753591 11.064915 5.695693 13.054052 12.426613 32 H 2.755108 3.856814 4.315360 3.989108 4.830083 33 H 4.123331 4.468716 3.612532 5.446813 5.718650 34 H 2.909216 4.161342 4.713298 4.189213 5.156165 35 H 4.551078 3.809504 4.075131 5.572775 4.968513 36 H 3.362480 2.986330 5.339817 4.149260 3.837059 37 H 4.552997 4.616681 4.323584 5.522048 5.572660 38 H 3.982395 2.866324 4.858347 5.029647 4.178774 39 H 3.355127 1.084346 6.524271 3.870423 2.149203 40 H 2.154292 3.869938 8.651469 1.083857 3.414789 41 H 3.846525 2.167050 8.857325 3.404479 1.084606 42 H 3.347686 4.591164 7.109636 3.980396 5.090079 43 H 7.567214 8.278955 2.219678 8.921799 9.548355 44 H 5.483416 4.605819 7.994892 5.958144 5.140173 45 H 9.245731 9.484172 2.740930 10.617963 10.833667 46 H 7.274422 6.487883 2.665988 8.525326 7.850756 47 H 11.234242 11.094214 4.655315 12.600600 12.476495 48 H 9.696851 8.688777 4.628169 10.915117 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853824 0.000000 23 C 4.711863 8.834997 0.000000 24 C 7.859957 2.536361 9.745299 0.000000 25 C 2.089801 7.649693 5.229680 8.000128 0.000000 26 C 8.956179 3.029970 11.059051 1.403609 9.169473 27 C 7.982823 3.768183 9.669802 1.403615 7.768289 28 C 10.003159 4.411597 12.148171 2.425137 10.004618 29 C 9.138646 4.951275 10.892324 2.425993 8.732714 30 C 10.088260 5.212574 12.075773 2.799653 9.808644 31 C 11.323581 6.617433 13.335120 4.228215 10.894471 32 H 4.797777 4.233793 4.856995 5.688928 5.924563 33 H 3.247342 3.775197 6.101399 4.630927 3.889927 34 H 2.645799 4.497220 5.139901 5.981326 4.132591 35 H 6.304733 4.871482 5.719471 4.864042 6.452088 36 H 5.961819 5.803195 4.323018 6.375239 6.415437 37 H 6.876143 4.697802 5.948919 5.370441 7.496858 38 H 3.671173 5.579673 5.076070 5.536382 3.129330 39 H 4.554627 7.206473 3.375042 7.309907 4.103652 40 H 4.637350 8.530634 2.164082 9.965351 5.932455 41 H 5.520179 9.390004 2.146713 9.746074 5.204357 42 H 1.080769 6.922292 4.803338 8.247478 3.149699 43 H 7.584221 1.081200 9.807877 2.945861 8.443355 44 H 3.135141 8.478634 5.778244 8.578780 1.081214 45 H 9.135241 2.738685 11.322551 2.164548 9.573027 46 H 7.324734 4.028953 8.748536 2.148133 7.000987 47 H 10.886062 5.076698 13.148448 3.409854 10.946980 48 H 9.440917 5.892833 11.027267 3.411061 8.806124 26 27 28 29 30 26 C 0.000000 27 C 2.417978 0.000000 28 C 1.385729 2.792194 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451564 1.428562 32 H 6.810352 6.134346 8.076461 7.512707 8.386273 33 H 5.731547 4.910618 6.825388 6.149841 7.007792 34 H 7.024397 6.427631 8.244180 7.740481 8.562694 35 H 6.187686 4.660712 7.125543 5.841340 6.979655 36 H 7.661099 6.340258 8.715451 7.574280 8.680275 37 H 6.510421 5.573821 7.606944 6.818085 7.743815 38 H 6.874739 5.163572 7.721820 6.239550 7.448212 39 H 8.703999 6.881467 9.575345 7.946208 9.241388 40 H 11.149892 10.190507 12.375375 11.514567 12.545521 41 H 11.133028 9.363876 12.047849 10.426328 11.729269 42 H 9.279044 8.530741 10.407964 9.744518 10.622145 43 H 2.927625 4.311134 4.259506 5.312237 5.292664 44 H 9.750797 8.196586 10.477654 9.042516 10.155712 45 H 1.085285 3.406914 2.133561 3.878242 3.390369 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159931 48 H 3.878405 2.150587 3.413127 1.085338 2.158903 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322643 3.301123 0.000000 34 H 9.925631 2.578085 1.778482 0.000000 35 H 8.218918 3.061667 4.289309 4.727590 0.000000 36 H 9.955183 2.501236 4.743047 4.520132 1.775669 37 H 9.049686 2.483914 4.905950 4.855762 1.774302 38 H 8.613379 4.033232 2.566550 3.473930 3.486813 39 H 10.381137 4.310111 4.507684 4.621384 3.490797 40 H 13.895165 4.521079 6.126002 4.662606 6.452889 41 H 12.859387 5.808311 6.569998 6.159633 5.525910 42 H 11.905293 4.726783 3.641135 2.544267 6.711828 43 H 6.626696 5.172365 4.590695 5.262711 5.934200 44 H 11.147211 6.857667 4.779877 5.184206 7.047441 45 H 4.583094 6.842703 5.943335 7.047371 6.647522 46 H 4.597681 5.562924 4.412358 5.915348 3.817379 47 H 2.673674 8.957276 7.720355 9.090152 8.141662 48 H 2.673387 8.041519 6.636447 8.266624 6.066297 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983304 4.821821 0.000000 39 H 3.133485 4.671953 2.394815 0.000000 40 H 4.961499 6.180999 6.006832 4.954202 0.000000 41 H 4.504952 6.274160 4.731747 2.501127 4.303173 42 H 6.195765 7.016013 4.496745 5.224993 4.233927 43 H 6.849215 5.674954 6.556649 8.261180 9.375912 44 H 7.091612 8.242636 3.648086 4.460350 6.723905 45 H 7.970122 6.712371 7.409512 9.223182 11.207075 46 H 5.513558 4.974416 4.242566 5.853906 9.416116 47 H 9.700371 8.515577 8.757380 10.637750 13.290278 48 H 7.821765 7.237660 6.324414 7.910295 11.839806 41 42 43 44 45 41 H 0.000000 42 H 5.989903 0.000000 43 H 10.432896 7.586901 0.000000 44 H 5.409528 4.166842 9.274818 0.000000 45 H 11.589664 9.337607 2.281328 10.236713 0.000000 46 H 8.334575 7.935282 4.777533 7.400772 4.298856 47 H 13.105015 11.246281 4.716264 11.429173 2.459479 48 H 10.351811 10.135884 6.332073 8.995597 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865714 0.0628060 0.0601893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931464261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388866860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000003 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3444 2651. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001019 -0.000001727 -0.000001697 2 9 0.000000657 -0.000001220 0.000000955 3 9 -0.000000656 0.000000856 0.000002715 4 8 -0.000000474 0.000000566 0.000000272 5 7 0.000000660 -0.000000973 0.000002495 6 7 0.000000357 0.000000088 -0.000001391 7 7 -0.000000230 0.000000246 0.000002700 8 7 0.000000627 -0.000000101 0.000003910 9 7 -0.000000814 0.000001293 -0.000003430 10 6 0.000000209 -0.000000196 0.000000846 11 6 0.000000075 0.000000085 -0.000000630 12 6 0.000000702 -0.000000502 0.000001298 13 6 -0.000000187 0.000000328 0.000000698 14 6 -0.000000361 0.000000278 -0.000001382 15 6 0.000000462 -0.000000803 -0.000000565 16 6 -0.000000079 -0.000000525 0.000001784 17 6 -0.000000929 0.000001098 0.000001361 18 6 0.000000042 -0.000000949 -0.000002036 19 6 0.000000344 -0.000000169 0.000002061 20 6 -0.000001116 0.000001296 0.000002112 21 6 0.000000659 -0.000001077 0.000002919 22 6 0.000001298 -0.000001562 -0.000001729 23 6 -0.000000413 0.000000847 0.000001825 24 6 0.000000475 -0.000000239 -0.000002083 25 6 -0.000000935 0.000000365 0.000003864 26 6 0.000000946 -0.000000761 -0.000002741 27 6 -0.000000381 0.000000796 -0.000002444 28 6 0.000000151 -0.000000516 -0.000002856 29 6 -0.000000623 0.000000904 -0.000002012 30 6 -0.000000211 0.000000667 -0.000003124 31 6 -0.000000903 0.000000684 -0.000002877 32 1 0.000000613 -0.000000702 -0.000000595 33 1 0.000000506 -0.000000767 0.000000953 34 1 0.000000855 -0.000001441 0.000001013 35 1 -0.000000693 0.000001124 -0.000001329 36 1 -0.000000547 0.000000858 -0.000000843 37 1 -0.000000253 0.000000437 -0.000002052 38 1 -0.000000641 0.000000886 0.000001358 39 1 -0.000001078 0.000001588 0.000001411 40 1 0.000000419 -0.000000689 0.000002014 41 1 -0.000001486 0.000001999 0.000002225 42 1 0.000000984 -0.000001385 0.000003062 43 1 0.000001622 -0.000002063 -0.000002233 44 1 -0.000000518 0.000000691 0.000004201 45 1 0.000001028 -0.000001470 -0.000003025 46 1 -0.000000573 0.000000943 -0.000001400 47 1 0.000000592 -0.000000765 -0.000003529 48 1 -0.000001200 0.000001678 -0.000002051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004201 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000116 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= 3.73D-11 DEPred=-1.80D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.50310586D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26821 0.73179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30551 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-6.354596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633120 2.627137 2 9 0 -3.562616 -1.017887 1.751501 3 9 0 -6.953654 -0.906179 -1.480703 4 8 0 -0.769904 0.275558 -1.203628 5 7 0 -2.138746 1.986178 0.763997 6 7 0 1.556315 -1.068446 0.257635 7 7 0 -1.855256 2.696685 -0.349361 8 7 0 -3.726385 3.486128 0.631541 9 7 0 8.613570 0.928095 -1.745833 10 6 0 -1.497814 -0.216163 -0.101790 11 6 0 -0.873093 -1.582563 0.305070 12 6 0 -1.381774 0.793727 1.068043 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802278 -2.536245 -0.888871 15 6 0 0.489298 -1.406003 0.914281 16 6 0 -3.934333 -0.803307 0.467788 17 6 0 -3.417790 -0.208296 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274496 -0.973796 0.158914 20 6 0 -4.752357 -0.368207 -2.134179 21 6 0 -3.260875 2.458876 1.325304 22 6 0 2.411825 -1.233728 2.402342 23 6 0 -5.660372 -0.748564 -1.155948 24 6 0 3.943022 -0.572129 0.491624 25 6 0 -2.836147 3.584628 -0.383366 26 6 0 5.139553 -0.645122 1.221764 27 6 0 3.982848 -0.109157 -0.832841 28 6 0 6.342448 -0.258821 0.652502 29 6 0 5.180363 0.278303 -1.413945 30 6 0 6.367813 0.206434 -0.671252 31 6 0 7.605534 0.604000 -1.263516 32 1 0 -1.531104 -2.008903 1.069147 33 1 0 -0.331255 1.063730 1.198447 34 1 0 -1.765294 0.383511 2.000839 35 1 0 -0.133751 -2.135240 -1.652111 36 1 0 -1.794007 -2.674814 -1.327441 37 1 0 -0.424511 -3.511287 -0.570399 38 1 0 -0.985364 1.225224 -1.278096 39 1 0 -2.686365 0.082963 -2.517840 40 1 0 -5.988726 -1.269227 0.918744 41 1 0 -5.088820 -0.202968 -3.151951 42 1 0 -3.686953 2.035997 2.224021 43 1 0 3.095116 -1.209376 3.239905 44 1 0 -2.900655 4.328060 -1.165780 45 1 0 5.137211 -1.017655 2.241105 46 1 0 3.057375 -0.055798 -1.396102 47 1 0 7.264101 -0.319619 1.222221 48 1 0 5.204002 0.638218 -2.437596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545743 4.266734 6.301749 0.000000 5 N 4.998348 3.467993 6.048781 2.944740 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820851 7 N 5.869879 4.596384 6.344622 2.787403 1.350834 8 N 7.094537 4.644059 5.845443 4.734595 2.188148 9 N 9.345255 12.817086 15.677160 9.421751 11.091938 10 C 3.815814 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593752 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952737 4.110528 6.391151 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983081 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255104 9.944523 4.298704 5.638445 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883937 3.515760 5.730086 4.167410 1.340777 22 C 1.712540 6.013661 10.143842 5.040274 5.810307 23 C 7.505852 3.595327 1.342716 4.996777 4.854571 24 C 3.975753 7.623686 11.078773 5.079776 6.603561 25 C 7.016615 5.125286 6.190748 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453825 7.752866 27 C 4.966829 8.027368 10.984628 4.782692 6.664401 28 C 6.077177 9.994712 13.481690 7.369961 8.774002 29 C 6.285541 9.388282 12.191876 5.953984 7.824936 30 C 6.759532 10.294761 13.392334 7.157877 8.808460 31 C 8.184086 11.681113 14.638913 8.382090 10.048493 32 H 2.797450 2.361093 6.092765 3.311147 4.052532 33 H 3.241730 3.883386 7.410436 2.565851 2.075255 34 H 3.293175 2.292695 6.379931 3.357240 2.058589 35 H 4.400683 4.958847 6.931887 2.533333 5.181088 36 H 4.822417 3.918324 5.456511 3.125510 5.120332 37 H 3.893451 4.632058 7.088367 3.854929 5.911120 38 H 5.145229 4.566424 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833088 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780647 3.092724 5.749149 4.832918 2.128638 43 H 2.449417 6.824764 11.106478 6.073582 6.613245 44 H 7.958335 6.126000 6.627461 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959353 8.009020 46 H 4.893291 7.393057 10.047438 3.846415 5.986265 47 H 6.780830 10.862114 14.484282 8.413336 9.692276 48 H 7.109437 9.856206 12.292657 6.110790 8.123000 6 7 8 9 10 6 N 0.000000 7 N 5.116978 0.000000 8 N 6.985046 2.255330 0.000000 9 N 7.602955 10.708612 12.824584 0.000000 10 C 3.191124 2.945122 4.383066 10.307875 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571668 2.419601 3.596771 10.384742 1.549791 13 C 4.631379 3.311416 4.125774 11.733300 1.531780 14 C 3.005307 5.365015 6.865204 10.069470 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501061 4.152136 4.297593 12.858761 2.570172 17 C 5.440751 3.592335 4.418363 12.084937 2.544919 18 C 1.375819 5.982480 7.793490 6.859209 4.382317 19 C 6.832179 5.042020 4.744570 14.146506 3.860738 20 C 6.783100 4.579556 4.853630 13.434256 3.840023 21 C 6.065247 2.199277 1.324105 12.360324 3.507252 22 C 2.314948 6.420903 7.942946 7.768043 4.753039 23 C 7.360782 5.196079 4.986787 14.384178 4.326846 24 C 2.448970 6.709130 8.678066 5.391744 5.484664 25 C 6.430839 1.323535 1.353612 11.832561 4.039361 26 C 3.734748 7.909707 9.799002 4.832229 6.781625 27 C 2.827974 6.495380 8.631499 4.832498 5.530239 28 C 4.870163 8.771608 10.742741 3.509812 7.876578 29 C 4.212082 7.515441 9.685263 3.509885 6.823804 30 C 5.063464 8.597897 10.693292 2.592093 7.897529 31 C 6.457866 9.732500 11.845265 1.163531 9.213751 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999036 2.717505 4.209075 9.417913 2.165549 34 H 4.022439 3.298834 3.917536 11.047848 2.202771 35 H 2.764327 5.292281 7.051373 9.268680 2.819046 36 H 4.039498 5.460164 6.747511 11.021510 2.763135 37 H 3.252197 6.374544 7.830125 10.137884 3.497058 38 H 3.752269 1.945368 4.033807 9.614915 1.929741 39 H 5.198974 3.496367 4.752029 11.357763 2.709138 40 H 7.576610 5.867037 5.273905 15.005174 4.724270 41 H 7.518786 5.168988 5.457149 13.820708 4.711580 42 H 6.402819 3.227060 2.154165 12.972666 3.908190 43 H 3.358825 7.255780 8.682408 7.738198 5.766143 44 H 7.142336 2.102566 2.149661 12.019718 4.873398 45 H 4.093843 8.330752 10.071648 5.636196 7.082026 46 H 2.452241 5.727632 7.916816 5.653465 4.738218 47 H 5.836951 9.732967 11.645746 3.491018 8.861990 48 H 4.845884 7.644026 9.863164 3.491092 7.148447 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851786 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402003 5.991536 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527321 6.982492 5.318025 3.578016 25 C 5.570223 3.465677 4.006424 6.469717 6.135867 26 C 6.153944 6.679942 8.288188 6.583045 4.722114 27 C 5.200570 5.762615 6.971116 5.365755 4.115718 28 C 7.344183 7.806673 9.382509 7.655690 5.970253 29 C 6.562177 7.034741 8.236538 6.632449 5.501238 30 C 7.522262 7.964055 9.362693 7.679834 6.298477 31 C 8.895427 9.286758 10.656458 8.982917 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088794 2.861093 4.219336 3.076711 35 H 2.163940 4.187558 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881456 2.131143 3.614357 4.907271 40 H 5.161829 5.049957 3.426965 5.636670 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711431 6.238336 5.568110 43 H 4.949668 5.363950 7.153193 5.830699 3.498211 44 H 6.419492 4.448424 4.798486 7.183213 6.978389 45 H 6.339645 6.866902 8.569955 6.883342 4.849162 46 H 4.546820 5.147791 6.111171 4.615931 3.708901 47 H 8.285537 8.718628 10.374657 8.627666 6.868262 48 H 7.027458 7.462314 8.476183 6.967866 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090587 6.840101 4.147091 4.710089 22 C 6.648419 7.243110 1.373371 8.011245 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085485 25 C 4.602657 4.080860 7.279433 5.197965 4.728860 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053275 7.460674 2.478545 9.350379 8.835406 28 C 10.292852 10.057034 3.777479 11.649386 11.439941 29 C 9.369551 8.619359 3.758526 10.646394 9.979762 30 C 10.413991 9.856069 4.267157 11.731388 11.230697 31 C 11.753572 11.064910 5.695692 13.054038 12.426613 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468718 3.612505 5.446813 5.718653 34 H 2.909211 4.161338 4.713276 4.189208 5.156161 35 H 4.551092 3.809520 4.075132 5.572793 4.968533 36 H 3.362496 2.986333 5.339820 4.149279 3.837068 37 H 4.553003 4.616685 4.323594 5.522057 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347715 4.591189 7.109605 3.980428 5.090107 43 H 7.567211 8.278963 2.219678 8.921794 9.548360 44 H 5.483426 4.605832 7.994875 5.958155 5.140187 45 H 9.245729 9.484179 2.740928 10.617960 10.833672 46 H 7.274396 6.487870 2.665989 8.525307 7.850750 47 H 11.234236 11.094219 4.655314 12.600594 12.476500 48 H 9.696825 8.688765 4.628169 10.915098 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859907 2.536360 9.745296 0.000000 25 C 2.089800 7.649701 5.229693 8.000085 0.000000 26 C 8.956155 3.029971 11.059050 1.403609 9.169461 27 C 7.982725 3.768180 9.669795 1.403615 7.768190 28 C 10.003117 4.411596 12.148170 2.425137 10.004585 29 C 9.138538 4.951271 10.892317 2.425992 8.732600 30 C 10.088179 5.212570 12.075769 2.799652 9.808565 31 C 11.323489 6.617429 13.335114 4.228213 10.894379 32 H 4.797788 4.233792 4.856990 5.688928 5.924569 33 H 3.247337 3.775203 6.101400 4.630882 3.889929 34 H 2.645799 4.497220 5.139896 5.981291 4.132591 35 H 6.304744 4.871475 5.719492 4.864051 6.452096 36 H 5.961839 5.803192 4.323034 6.375248 6.415446 37 H 6.876154 4.697794 5.948928 5.370465 7.496865 38 H 3.671176 5.579691 5.076068 5.536368 3.129333 39 H 4.554643 7.206483 3.375042 7.309910 4.103665 40 H 4.637371 8.530626 2.164082 9.965339 5.932466 41 H 5.520200 9.390011 2.146713 9.746080 5.204372 42 H 1.080769 6.922282 4.803369 8.247426 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443368 44 H 3.135141 8.478645 5.778257 8.578739 1.081214 45 H 9.135250 2.738688 11.322551 2.164548 9.573050 46 H 7.324610 4.028949 8.748526 2.148134 7.000852 47 H 10.886036 5.076699 13.148448 3.409854 10.946966 48 H 9.440781 5.892829 11.027257 3.411061 8.805974 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134351 8.076459 7.512712 8.386274 33 H 5.731531 4.910527 6.825357 6.149750 7.007727 34 H 7.024383 6.427565 8.244154 7.740411 8.562643 35 H 6.187676 4.660751 7.125541 5.841380 6.979674 36 H 7.661093 6.340290 8.715452 7.574313 8.680293 37 H 6.510419 5.573884 7.606955 6.818151 7.743855 38 H 6.874743 5.163522 7.721815 6.239495 7.448181 39 H 8.704007 6.881463 9.575351 7.946204 9.241389 40 H 11.149884 10.190491 12.375365 11.514549 12.545506 41 H 11.133036 9.363879 12.047857 10.426332 11.729276 42 H 9.279016 8.530647 10.407918 9.744413 10.622063 43 H 2.927627 4.311127 4.259504 5.312228 5.292657 44 H 9.750787 8.196485 10.477623 9.042399 10.155632 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322573 3.301125 0.000000 34 H 9.925575 2.578088 1.778482 0.000000 35 H 8.218940 3.061666 4.289300 4.727587 0.000000 36 H 9.955204 2.501238 4.743044 4.520135 1.775669 37 H 9.049731 2.483912 4.905945 4.855761 1.774302 38 H 8.613342 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310105 4.507686 4.621380 3.490809 40 H 13.895148 4.521077 6.126002 4.662601 6.452907 41 H 12.859394 5.808305 6.570001 6.159629 5.525930 42 H 11.905200 4.726799 3.641129 2.544267 6.711845 43 H 6.626689 5.172364 4.590706 5.262714 5.934192 44 H 11.147116 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842695 5.943350 7.047380 6.647493 46 H 4.597680 5.562932 4.412238 5.915263 3.817448 47 H 2.673674 8.957274 7.720340 9.090138 8.141651 48 H 2.673386 8.041526 6.636334 8.266538 6.066355 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133478 4.671953 2.394813 0.000000 40 H 4.961520 6.181008 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195794 7.016030 4.496750 5.225013 4.233959 43 H 6.849211 5.674944 6.556671 8.261192 9.375903 44 H 7.091618 8.242642 3.648088 4.460363 6.723916 45 H 7.970099 6.712340 7.409534 9.223191 11.207069 46 H 5.513608 4.974508 4.242485 5.853896 9.416096 47 H 9.700363 8.515574 8.757385 10.637759 13.290270 48 H 7.821813 7.237747 6.324339 7.910286 11.839785 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432905 7.586892 0.000000 44 H 5.409543 4.166842 9.274834 0.000000 45 H 11.589671 9.337610 2.281339 10.236739 0.000000 46 H 8.334576 7.935166 4.777524 7.400634 4.298856 47 H 13.105024 11.246249 4.716265 11.429162 2.459480 48 H 10.351815 10.135755 6.332063 8.995438 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934125941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391529325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001252 -0.000001720 -0.000001401 2 9 0.000000826 -0.000001208 0.000001057 3 9 -0.000000670 0.000000883 0.000002670 4 8 -0.000000544 0.000000722 0.000000540 5 7 0.000000211 -0.000000517 0.000002445 6 7 0.000000131 -0.000000167 -0.000001448 7 7 -0.000000089 0.000000227 0.000002612 8 7 0.000000267 -0.000000580 0.000004174 9 7 -0.000000827 0.000001197 -0.000003376 10 6 -0.000000047 0.000000007 0.000000605 11 6 0.000000144 -0.000000223 -0.000000653 12 6 0.000000546 -0.000000748 0.000001218 13 6 -0.000000236 0.000000258 0.000001112 14 6 -0.000000375 0.000000561 -0.000001275 15 6 0.000000459 -0.000000610 -0.000001069 16 6 0.000000210 -0.000000341 0.000001240 17 6 -0.000000775 0.000001111 0.000001540 18 6 0.000000507 -0.000000702 -0.000001872 19 6 0.000000128 -0.000000174 0.000001860 20 6 -0.000000978 0.000001340 0.000001994 21 6 0.000000596 -0.000000912 0.000003126 22 6 0.000001115 -0.000001576 -0.000001823 23 6 -0.000000538 0.000000675 0.000002219 24 6 0.000000300 -0.000000283 -0.000002171 25 6 -0.000000218 0.000000247 0.000003638 26 6 0.000000582 -0.000000757 -0.000002765 27 6 -0.000000392 0.000000571 -0.000001940 28 6 0.000000300 -0.000000375 -0.000003075 29 6 -0.000000625 0.000000949 -0.000002198 30 6 -0.000000296 0.000000510 -0.000002848 31 6 -0.000000580 0.000000898 -0.000003110 32 1 0.000000544 -0.000000729 -0.000000569 33 1 0.000000556 -0.000000794 0.000000886 34 1 0.000000940 -0.000001335 0.000001070 35 1 -0.000000747 0.000001063 -0.000001295 36 1 -0.000000567 0.000000840 -0.000000878 37 1 -0.000000222 0.000000361 -0.000002073 38 1 -0.000000598 0.000000841 0.000001293 39 1 -0.000001160 0.000001610 0.000001334 40 1 0.000000455 -0.000000680 0.000001982 41 1 -0.000001467 0.000002005 0.000002240 42 1 0.000001053 -0.000001471 0.000003009 43 1 0.000001540 -0.000002102 -0.000002212 44 1 -0.000000576 0.000000739 0.000004193 45 1 0.000001061 -0.000001422 -0.000003030 46 1 -0.000000644 0.000000924 -0.000001437 47 1 0.000000592 -0.000000737 -0.000003548 48 1 -0.000001141 0.000001627 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004193 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000026 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= -7.73D-12 DEPred=-6.35D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.11928047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76344 0.23656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 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-0.00000 3.13993 D97 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02246 -0.00000 -0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 -0.00000 -0.00000 -3.12116 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.762538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633110 2.627138 2 9 0 -3.562617 -1.017893 1.751497 3 9 0 -6.953651 -0.906182 -1.480712 4 8 0 -0.769904 0.275567 -1.203622 5 7 0 -2.138753 1.986178 0.764005 6 7 0 1.556317 -1.068443 0.257635 7 7 0 -1.855263 2.696689 -0.349350 8 7 0 -3.726399 3.486121 0.631550 9 7 0 8.613577 0.928074 -1.745841 10 6 0 -1.497814 -0.216159 -0.101787 11 6 0 -0.873091 -1.582559 0.305069 12 6 0 -1.381779 0.793727 1.068049 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802275 -2.536238 -0.888874 15 6 0 0.489299 -1.405998 0.914280 16 6 0 -3.934333 -0.803310 0.467785 17 6 0 -3.417788 -0.208290 -1.772192 18 6 0 2.655892 -0.964232 1.077972 19 6 0 -5.274495 -0.973801 0.158908 20 6 0 -4.752354 -0.368203 -2.134182 21 6 0 -3.260886 2.458869 1.325310 22 6 0 2.411825 -1.233719 2.402342 23 6 0 -5.660370 -0.748566 -1.155954 24 6 0 3.943024 -0.572128 0.491623 25 6 0 -2.836157 3.584629 -0.383355 26 6 0 5.139553 -0.645108 1.221767 27 6 0 3.982854 -0.109176 -0.832849 28 6 0 6.342449 -0.258812 0.652504 29 6 0 5.180370 0.278279 -1.413954 30 6 0 6.367818 0.206424 -0.671257 31 6 0 7.605540 0.603984 -1.263522 32 1 0 -1.531102 -2.008901 1.069145 33 1 0 -0.331260 1.063733 1.198455 34 1 0 -1.765299 0.383508 2.000843 35 1 0 -0.133749 -2.135230 -1.652113 36 1 0 -1.794004 -2.674808 -1.327444 37 1 0 -0.424506 -3.511280 -0.570404 38 1 0 -0.985365 1.225233 -1.278088 39 1 0 -2.686362 0.082973 -2.517838 40 1 0 -5.988726 -1.269236 0.918735 41 1 0 -5.088815 -0.202961 -3.151954 42 1 0 -3.686965 2.035985 2.224024 43 1 0 3.095116 -1.209367 3.239906 44 1 0 -2.900667 4.328063 -1.165767 45 1 0 5.137209 -1.017625 2.241115 46 1 0 3.057383 -0.055826 -1.396114 47 1 0 7.264101 -0.319599 1.222227 48 1 0 5.204011 0.638180 -2.437610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545738 4.266734 6.301749 0.000000 5 N 4.998343 3.467993 6.048780 2.944740 0.000000 6 N 2.562173 5.332698 8.687216 3.058257 4.820857 7 N 5.869872 4.596384 6.344622 2.787404 1.350834 8 N 7.094532 4.644056 5.845437 4.734594 2.188148 9 N 9.345255 12.817093 15.677161 9.421755 11.091957 10 C 3.815811 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593747 2.916355 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952740 4.110526 6.391149 2.829551 4.997042 15 C 1.749197 4.155669 7.834750 2.983080 4.293728 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233198 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255107 9.944523 4.298703 5.638450 19 C 6.554624 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140083 4.557796 21 C 5.883931 3.515758 5.730082 4.167409 1.340777 22 C 1.712540 6.013663 10.143842 5.040270 5.810306 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623690 11.078774 5.079777 6.603571 25 C 7.016609 5.125285 6.190745 3.986493 2.087547 26 C 4.702805 8.726245 12.394238 6.453824 7.752868 27 C 4.966829 8.027375 10.984630 4.782699 6.664422 28 C 6.077177 9.994715 13.481691 7.369961 8.774008 29 C 6.285542 9.388289 12.191877 5.953991 7.824960 30 C 6.759533 10.294767 13.392335 7.157881 8.808476 31 C 8.184087 11.681120 14.638914 8.382094 10.048511 32 H 2.797450 2.361092 6.092767 3.311147 4.052531 33 H 3.241723 3.883387 7.410436 2.565851 2.075255 34 H 3.293170 2.292696 6.379931 3.357240 2.058589 35 H 4.400686 4.958845 6.931883 2.533333 5.181088 36 H 4.822419 3.918321 5.456509 3.125512 5.120332 37 H 3.893456 4.632057 7.088366 3.854929 5.911120 38 H 5.145223 4.566424 6.340696 0.976644 2.465661 39 H 6.426912 4.495215 4.501535 2.331752 3.833087 40 H 6.972802 2.577337 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762141 5.369351 42 H 5.780643 3.092720 5.749144 4.832917 2.128638 43 H 2.449416 6.824766 11.106479 6.073578 6.613243 44 H 7.958329 6.125999 6.627458 4.578680 3.128731 45 H 4.435366 8.713593 12.651218 6.959349 8.009015 46 H 4.893292 7.393066 10.047440 3.846426 5.986295 47 H 6.780830 10.862116 14.484282 8.413335 9.692278 48 H 7.109438 9.856215 12.292658 6.110799 8.123030 6 7 8 9 10 6 N 0.000000 7 N 5.116985 0.000000 8 N 6.985052 2.255330 0.000000 9 N 7.602954 10.708632 12.824609 0.000000 10 C 3.191126 2.945122 4.383064 10.307881 0.000000 11 C 2.483664 4.439019 5.825759 10.025287 1.556553 12 C 3.571674 2.419601 3.596771 10.384756 1.549791 13 C 4.631380 3.311416 4.125771 11.733304 1.531780 14 C 3.005304 5.365016 6.865202 10.069464 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152136 4.297589 12.858766 2.570171 17 C 5.440751 3.592335 4.418358 12.084939 2.544919 18 C 1.375819 5.982484 7.793495 6.859209 4.382319 19 C 6.832180 5.042020 4.744565 14.146509 3.860738 20 C 6.783100 4.579555 4.853625 13.434256 3.840023 21 C 6.065254 2.199277 1.324105 12.360347 3.507250 22 C 2.314948 6.420900 7.942946 7.768043 4.753038 23 C 7.360782 5.196078 4.986781 14.384180 4.326845 24 C 2.448970 6.709139 8.678077 5.391745 5.484667 25 C 6.430845 1.323535 1.353612 11.832585 4.039360 26 C 3.734749 7.909708 9.799006 4.832229 6.781625 27 C 2.827973 6.495403 8.631523 4.832498 5.530246 28 C 4.870163 8.771613 10.742749 3.509812 7.876580 29 C 4.212082 7.515466 9.685291 3.509885 6.823811 30 C 5.063464 8.597913 10.693312 2.592093 7.897534 31 C 6.457865 9.732519 11.845288 1.163531 9.213757 32 H 3.327937 4.925423 5.933473 10.929980 2.141522 33 H 2.999044 2.717505 4.209075 9.417929 2.165549 34 H 4.022445 3.298834 3.917536 11.047862 2.202771 35 H 2.764325 5.292282 7.051371 9.268674 2.819045 36 H 4.039496 5.460165 6.747507 11.021504 2.763135 37 H 3.252193 6.374545 7.830123 10.137872 3.497058 38 H 3.752271 1.945369 4.033807 9.614925 1.929741 39 H 5.198974 3.496367 4.752025 11.357764 2.709138 40 H 7.576611 5.867037 5.273900 15.005178 4.724269 41 H 7.518786 5.168987 5.457143 13.820707 4.711580 42 H 6.402825 3.227060 2.154165 12.972688 3.908188 43 H 3.358825 7.255776 8.682407 7.738200 5.766141 44 H 7.142342 2.102566 2.149661 12.019743 4.873398 45 H 4.093845 8.330745 10.071642 5.636195 7.082024 46 H 2.452239 5.727665 7.916849 5.653465 4.738228 47 H 5.836952 9.732967 11.645750 3.491018 8.861990 48 H 4.845883 7.644059 9.863201 3.491092 7.148456 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827970 4.486771 17 C 3.560774 3.635429 1.395885 3.611163 4.890498 18 C 3.665164 4.403783 5.861125 4.277686 2.217222 19 C 4.445706 4.370804 2.449854 4.851784 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803706 2.523871 3.402000 5.991533 5.400929 22 C 3.912917 4.503589 6.154381 4.781119 2.437235 23 C 5.074265 5.062726 2.795202 5.183453 6.522002 24 C 4.924504 5.527329 6.982494 5.318022 3.578016 25 C 5.570223 3.465677 4.006422 6.469716 6.135867 26 C 6.153945 6.679944 8.288188 6.583046 4.722114 27 C 5.200569 5.762632 6.971121 5.365745 4.115718 28 C 7.344184 7.806678 9.382510 7.655690 5.970254 29 C 6.562176 7.034758 8.236543 6.632439 5.501237 30 C 7.522262 7.964067 9.362697 7.679829 6.298477 31 C 8.895427 9.286771 10.656462 8.982911 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088793 2.861094 4.219335 3.076712 35 H 2.163940 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745765 3.881456 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636667 6.479470 41 H 5.623756 5.704729 3.426533 5.379604 7.006920 42 H 4.969320 2.862406 3.711428 6.238333 5.568111 43 H 4.949668 5.363948 7.153193 5.830700 3.498211 44 H 6.419492 4.448424 4.798484 7.183213 6.978389 45 H 6.339647 6.866898 8.569953 6.883348 4.849164 46 H 4.546818 5.147815 6.111178 4.615917 3.708900 47 H 8.285538 8.718630 10.374657 8.627668 6.868263 48 H 7.027456 7.462337 8.476189 6.967853 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439577 4.090584 6.840106 4.147087 4.710085 22 C 6.648420 7.243109 1.373371 8.011246 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880785 7.709656 1.467740 9.232264 9.085485 25 C 4.602655 4.080857 7.279437 5.197963 4.728856 26 C 9.106532 9.076491 2.508205 10.473304 10.449349 27 C 8.053280 7.460676 2.478545 9.350383 8.835407 28 C 10.292854 10.057034 3.777479 11.649388 11.439941 29 C 9.369556 8.619362 3.758526 10.646398 9.979763 30 C 10.413995 9.856070 4.267157 11.731391 11.230697 31 C 11.753576 11.064912 5.695692 13.054041 12.426614 32 H 2.755106 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612511 5.446813 5.718652 34 H 2.909212 4.161339 4.713281 4.189209 5.156161 35 H 4.551090 3.809518 4.075131 5.572790 4.968529 36 H 3.362493 2.986333 5.339819 4.149275 3.837068 37 H 4.553002 4.616685 4.323592 5.522055 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347710 4.591185 7.109612 3.980423 5.090102 43 H 7.567212 8.278961 2.219678 8.921795 9.548360 44 H 5.483424 4.605829 7.994879 5.958153 5.140184 45 H 9.245729 9.484177 2.740928 10.617960 10.833671 46 H 7.274403 6.487874 2.665989 8.525312 7.850752 47 H 11.234237 11.094218 4.655314 12.600596 12.476499 48 H 9.696831 8.688768 4.628169 10.915103 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711882 8.834997 0.000000 24 C 7.859918 2.536360 9.745297 0.000000 25 C 2.089800 7.649699 5.229690 8.000095 0.000000 26 C 8.956158 3.029970 11.059050 1.403609 9.169463 27 C 7.982748 3.768181 9.669797 1.403615 7.768214 28 C 10.003125 4.411596 12.148170 2.425137 10.004592 29 C 9.138564 4.951272 10.892319 2.425992 8.732628 30 C 10.088197 5.212571 12.075770 2.799652 9.808583 31 C 11.323509 6.617430 13.335116 4.228213 10.894401 32 H 4.797786 4.233792 4.856992 5.688928 5.924568 33 H 3.247338 3.775202 6.101400 4.630892 3.889929 34 H 2.645799 4.497220 5.139896 5.981299 4.132591 35 H 6.304743 4.871476 5.719488 4.864049 6.452095 36 H 5.961836 5.803192 4.323032 6.375246 6.415445 37 H 6.876152 4.697795 5.948927 5.370459 7.496864 38 H 3.671176 5.579688 5.076068 5.536371 3.129333 39 H 4.554640 7.206481 3.375042 7.309910 4.103663 40 H 4.637368 8.530628 2.164082 9.965342 5.932464 41 H 5.520196 9.390010 2.146713 9.746080 5.204368 42 H 1.080769 6.922284 4.803364 8.247437 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443365 44 H 3.135141 8.478643 5.778254 8.578748 1.081214 45 H 9.135246 2.738687 11.322551 2.164548 9.573043 46 H 7.324641 4.028951 8.748530 2.148133 7.000886 47 H 10.886040 5.076698 13.148448 3.409854 10.946968 48 H 9.440813 5.892830 11.027260 3.411061 8.806011 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512711 8.386274 33 H 5.731534 4.910549 6.825364 6.149771 7.007742 34 H 7.024385 6.427581 8.244160 7.740428 8.562654 35 H 6.187679 4.660741 7.125542 5.841370 6.979669 36 H 7.661095 6.340282 8.715451 7.574305 8.680288 37 H 6.510420 5.573868 7.606953 6.818135 7.743846 38 H 6.874742 5.163534 7.721816 6.239509 7.448189 39 H 8.704005 6.881465 9.575350 7.946205 9.241389 40 H 11.149886 10.190495 12.375367 11.514553 12.545509 41 H 11.133035 9.363879 12.047856 10.426332 11.729275 42 H 9.279020 8.530669 10.407926 9.744437 10.622081 43 H 2.927626 4.311129 4.259504 5.312230 5.292658 44 H 9.750789 8.196510 10.477630 9.042428 10.155651 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322589 3.301124 0.000000 34 H 9.925588 2.578087 1.778482 0.000000 35 H 8.218934 3.061666 4.289302 4.727587 0.000000 36 H 9.955198 2.501237 4.743045 4.520134 1.775669 37 H 9.049720 2.483912 4.905946 4.855761 1.774302 38 H 8.613351 4.033232 2.566554 3.473929 3.486812 39 H 10.381137 4.310107 4.507686 4.621381 3.490808 40 H 13.895152 4.521077 6.126002 4.662602 6.452903 41 H 12.859393 5.808307 6.570001 6.159629 5.525927 42 H 11.905221 4.726796 3.641130 2.544267 6.711842 43 H 6.626691 5.172364 4.590703 5.262714 5.934193 44 H 11.147138 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842697 5.943345 7.047376 6.647500 46 H 4.597680 5.562930 4.412267 5.915284 3.817430 47 H 2.673675 8.957274 7.720342 9.090141 8.141654 48 H 2.673386 8.041524 6.636361 8.266559 6.066340 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821819 0.000000 39 H 3.133480 4.671954 2.394813 0.000000 40 H 4.961516 6.181007 6.006832 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195789 7.016027 4.496749 5.225010 4.233954 43 H 6.849212 5.674946 6.556666 8.261190 9.375905 44 H 7.091618 8.242641 3.648089 4.460360 6.723914 45 H 7.970105 6.712348 7.409529 9.223189 11.207070 46 H 5.513595 4.974485 4.242505 5.853899 9.416101 47 H 9.700365 8.515575 8.757384 10.637757 13.290272 48 H 7.821801 7.237726 6.324357 7.910289 11.839790 41 42 43 44 45 41 H 0.000000 42 H 5.989926 0.000000 43 H 10.432903 7.586894 0.000000 44 H 5.409540 4.166842 9.274831 0.000000 45 H 11.589670 9.337606 2.281336 10.236731 0.000000 46 H 8.334577 7.935194 4.777527 7.400669 4.298856 47 H 13.105022 11.246254 4.716264 11.429163 2.459480 48 H 10.351815 10.135786 6.332066 8.995478 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932649039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390052329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3609 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3073 362. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001217 -0.000001734 -0.000001448 2 9 0.000000821 -0.000001199 0.000001028 3 9 -0.000000661 0.000000885 0.000002682 4 8 -0.000000562 0.000000748 0.000000522 5 7 0.000000378 -0.000000601 0.000002347 6 7 0.000000167 -0.000000141 -0.000001386 7 7 -0.000000194 0.000000202 0.000002650 8 7 0.000000295 -0.000000414 0.000004039 9 7 -0.000000854 0.000001215 -0.000003361 10 6 0.000000020 0.000000005 0.000000624 11 6 0.000000163 -0.000000182 -0.000000596 12 6 0.000000519 -0.000000703 0.000001200 13 6 -0.000000192 0.000000274 0.000001088 14 6 -0.000000371 0.000000531 -0.000001276 15 6 0.000000453 -0.000000628 -0.000001055 16 6 0.000000195 -0.000000380 0.000001383 17 6 -0.000000842 0.000001112 0.000001457 18 6 0.000000470 -0.000000716 -0.000001885 19 6 0.000000115 -0.000000169 0.000001872 20 6 -0.000000987 0.000001329 0.000002015 21 6 0.000000621 -0.000000916 0.000003123 22 6 0.000001167 -0.000001562 -0.000001880 23 6 -0.000000522 0.000000705 0.000002120 24 6 0.000000283 -0.000000291 -0.000002173 25 6 -0.000000273 0.000000215 0.000003716 26 6 0.000000580 -0.000000776 -0.000002788 27 6 -0.000000405 0.000000585 -0.000001917 28 6 0.000000287 -0.000000439 -0.000002959 29 6 -0.000000754 0.000000965 -0.000002233 30 6 -0.000000367 0.000000490 -0.000002803 31 6 -0.000000396 0.000000937 -0.000003200 32 1 0.000000536 -0.000000729 -0.000000577 33 1 0.000000546 -0.000000798 0.000000887 34 1 0.000000927 -0.000001357 0.000001090 35 1 -0.000000737 0.000001070 -0.000001307 36 1 -0.000000581 0.000000838 -0.000000886 37 1 -0.000000224 0.000000361 -0.000002072 38 1 -0.000000595 0.000000818 0.000001300 39 1 -0.000001151 0.000001601 0.000001344 40 1 0.000000447 -0.000000676 0.000001991 41 1 -0.000001457 0.000001996 0.000002265 42 1 0.000001016 -0.000001499 0.000003087 43 1 0.000001545 -0.000002099 -0.000002209 44 1 -0.000000571 0.000000714 0.000004213 45 1 0.000001066 -0.000001440 -0.000003044 46 1 -0.000000623 0.000000941 -0.000001424 47 1 0.000000610 -0.000000746 -0.000003567 48 1 -0.000001126 0.000001659 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000025 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= -1.14D-11 DEPred=-4.76D-12 R= 2.39D+00 Trust test= 2.39D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.25122917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47172 0.52828 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83989 0.00000 -0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 -0.00000 0.00000 2.26709 A6 1.95539 -0.00000 -0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 0.00000 1.79109 A8 1.79065 -0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 -0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 -0.00000 0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 -0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 -0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 -0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 -0.00000 -0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 -0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 -0.00000 0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 -0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 -0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 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3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.988560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633114 2.627138 2 9 0 -3.562617 -1.017890 1.751499 3 9 0 -6.953653 -0.906181 -1.480708 4 8 0 -0.769904 0.275563 -1.203625 5 7 0 -2.138750 1.986178 0.764001 6 7 0 1.556316 -1.068444 0.257635 7 7 0 -1.855260 2.696688 -0.349355 8 7 0 -3.726393 3.486124 0.631546 9 7 0 8.613574 0.928083 -1.745838 10 6 0 -1.497814 -0.216161 -0.101788 11 6 0 -0.873092 -1.582561 0.305069 12 6 0 -1.381777 0.793727 1.068046 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802276 -2.536241 -0.888872 15 6 0 0.489298 -1.406000 0.914281 16 6 0 -3.934333 -0.803308 0.467787 17 6 0 -3.417789 -0.208293 -1.772192 18 6 0 2.655891 -0.964234 1.077972 19 6 0 -5.274495 -0.973798 0.158911 20 6 0 -4.752355 -0.368205 -2.134181 21 6 0 -3.260881 2.458872 1.325307 22 6 0 2.411825 -1.233723 2.402342 23 6 0 -5.660371 -0.748565 -1.155951 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836153 3.584628 -0.383360 26 6 0 5.139553 -0.645116 1.221765 27 6 0 3.982851 -0.109166 -0.832845 28 6 0 6.342449 -0.258818 0.652503 29 6 0 5.180367 0.278291 -1.413949 30 6 0 6.367816 0.206428 -0.671254 31 6 0 7.605537 0.603991 -1.263519 32 1 0 -1.531103 -2.008902 1.069146 33 1 0 -0.331258 1.063732 1.198451 34 1 0 -1.765296 0.383509 2.000840 35 1 0 -0.133750 -2.135235 -1.652112 36 1 0 -1.794005 -2.674811 -1.327442 37 1 0 -0.424508 -3.511284 -0.570401 38 1 0 -0.985364 1.225229 -1.278092 39 1 0 -2.686363 0.082968 -2.517839 40 1 0 -5.988726 -1.269231 0.918739 41 1 0 -5.088817 -0.202965 -3.151953 42 1 0 -3.686960 2.035991 2.224023 43 1 0 3.095116 -1.209371 3.239906 44 1 0 -2.900662 4.328062 -1.165773 45 1 0 5.137210 -1.017642 2.241110 46 1 0 3.057379 -0.055811 -1.396108 47 1 0 7.264102 -0.319611 1.222224 48 1 0 5.204006 0.638200 -2.437603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545740 4.266734 6.301749 0.000000 5 N 4.998345 3.467993 6.048780 2.944741 0.000000 6 N 2.562173 5.332697 8.687216 3.058257 4.820854 7 N 5.869875 4.596383 6.344622 2.787404 1.350834 8 N 7.094534 4.644057 5.845440 4.734594 2.188148 9 N 9.345255 12.817090 15.677161 9.421754 11.091949 10 C 3.815812 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593749 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952739 4.110527 6.391150 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983080 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233198 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255106 9.944523 4.298704 5.638448 19 C 6.554624 2.338548 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883934 3.515758 5.730084 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040272 5.810306 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623688 11.078774 5.079777 6.603566 25 C 7.016612 5.125285 6.190746 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453825 7.752868 27 C 4.966829 8.027372 10.984629 4.782695 6.664412 28 C 6.077177 9.994714 13.481691 7.369962 8.774006 29 C 6.285542 9.388286 12.191877 5.953987 7.824948 30 C 6.759533 10.294764 13.392335 7.157880 8.808469 31 C 8.184087 11.681117 14.638914 8.382092 10.048503 32 H 2.797450 2.361093 6.092766 3.311147 4.052532 33 H 3.241726 3.883387 7.410436 2.565851 2.075255 34 H 3.293172 2.292695 6.379931 3.357240 2.058589 35 H 4.400684 4.958846 6.931885 2.533333 5.181088 36 H 4.822418 3.918323 5.456510 3.125511 5.120332 37 H 3.893454 4.632058 7.088367 3.854929 5.911120 38 H 5.145226 4.566424 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833088 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780645 3.092721 5.749146 4.832917 2.128638 43 H 2.449417 6.824766 11.106479 6.073580 6.613244 44 H 7.958332 6.125999 6.627459 4.578680 3.128731 45 H 4.435366 8.713593 12.651218 6.959351 8.009019 46 H 4.893292 7.393062 10.047439 3.846421 5.986280 47 H 6.780830 10.862116 14.484282 8.413336 9.692278 48 H 7.109438 9.856211 12.292658 6.110795 8.123016 6 7 8 9 10 6 N 0.000000 7 N 5.116982 0.000000 8 N 6.985049 2.255330 0.000000 9 N 7.602955 10.708624 12.824598 0.000000 10 C 3.191125 2.945122 4.383065 10.307879 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571671 2.419601 3.596771 10.384750 1.549791 13 C 4.631380 3.311417 4.125772 11.733303 1.531780 14 C 3.005306 5.365016 6.865203 10.069467 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152136 4.297591 12.858764 2.570172 17 C 5.440751 3.592335 4.418361 12.084938 2.544919 18 C 1.375819 5.982482 7.793493 6.859209 4.382318 19 C 6.832180 5.042020 4.744567 14.146508 3.860738 20 C 6.783100 4.579556 4.853628 13.434256 3.840023 21 C 6.065251 2.199277 1.324105 12.360337 3.507251 22 C 2.314948 6.420902 7.942946 7.768043 4.753039 23 C 7.360782 5.196078 4.986784 14.384180 4.326846 24 C 2.448970 6.709135 8.678072 5.391745 5.484666 25 C 6.430843 1.323535 1.353612 11.832575 4.039361 26 C 3.734748 7.909708 9.799005 4.832230 6.781625 27 C 2.827973 6.495392 8.631512 4.832498 5.530243 28 C 4.870163 8.771611 10.742747 3.509812 7.876579 29 C 4.212082 7.515454 9.685278 3.509885 6.823808 30 C 5.063464 8.597906 10.693304 2.592093 7.897532 31 C 6.457866 9.732511 11.845278 1.163531 9.213755 32 H 3.327937 4.925423 5.933473 10.929981 2.141521 33 H 2.999040 2.717505 4.209075 9.417922 2.165549 34 H 4.022442 3.298834 3.917536 11.047855 2.202771 35 H 2.764326 5.292282 7.051372 9.268677 2.819046 36 H 4.039497 5.460165 6.747509 11.021506 2.763135 37 H 3.252195 6.374545 7.830124 10.137877 3.497058 38 H 3.752270 1.945369 4.033807 9.614921 1.929741 39 H 5.198974 3.496367 4.752027 11.357763 2.709138 40 H 7.576611 5.867036 5.273901 15.005177 4.724269 41 H 7.518786 5.168988 5.457146 13.820708 4.711580 42 H 6.402822 3.227060 2.154165 12.972679 3.908189 43 H 3.358825 7.255778 8.682408 7.738199 5.766142 44 H 7.142340 2.102566 2.149661 12.019732 4.873398 45 H 4.093844 8.330750 10.071646 5.636196 7.082025 46 H 2.452240 5.727649 7.916833 5.653465 4.738223 47 H 5.836951 9.732969 11.645750 3.491018 8.861990 48 H 4.845883 7.644043 9.863183 3.491092 7.148452 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486771 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403781 5.861125 4.277686 2.217222 19 C 4.445707 4.370804 2.449854 4.851786 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402002 5.991534 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527325 6.982493 5.318023 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153945 6.679943 8.288188 6.583045 4.722114 27 C 5.200569 5.762624 6.971118 5.365750 4.115718 28 C 7.344183 7.806676 9.382510 7.655690 5.970253 29 C 6.562176 7.034750 8.236541 6.632444 5.501238 30 C 7.522262 7.964061 9.362695 7.679831 6.298477 31 C 8.895427 9.286766 10.656461 8.982914 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088793 2.861093 4.219335 3.076711 35 H 2.163939 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881456 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711429 6.238335 5.568111 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978389 45 H 6.339646 6.866901 8.569954 6.883344 4.849163 46 H 4.546820 5.147803 6.111175 4.615924 3.708900 47 H 8.285537 8.718630 10.374657 8.627666 6.868262 48 H 7.027457 7.462326 8.476186 6.967860 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090586 6.840104 4.147089 4.710087 22 C 6.648420 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709656 1.467740 9.232263 9.085485 25 C 4.602655 4.080859 7.279436 5.197963 4.728858 26 C 9.106532 9.076491 2.508205 10.473304 10.449350 27 C 8.053278 7.460675 2.478545 9.350381 8.835407 28 C 10.292854 10.057034 3.777479 11.649387 11.439941 29 C 9.369554 8.619361 3.758526 10.646396 9.979763 30 C 10.413993 9.856070 4.267157 11.731390 11.230697 31 C 11.753575 11.064912 5.695692 13.054040 12.426614 32 H 2.755106 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612508 5.446813 5.718652 34 H 2.909211 4.161338 4.713278 4.189208 5.156161 35 H 4.551091 3.809519 4.075131 5.572791 4.968531 36 H 3.362495 2.986333 5.339819 4.149277 3.837068 37 H 4.553003 4.616685 4.323593 5.522056 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347712 4.591187 7.109609 3.980425 5.090105 43 H 7.567211 8.278962 2.219678 8.921795 9.548360 44 H 5.483425 4.605831 7.994877 5.958153 5.140186 45 H 9.245729 9.484178 2.740928 10.617960 10.833671 46 H 7.274400 6.487872 2.665989 8.525310 7.850751 47 H 11.234237 11.094219 4.655314 12.600595 12.476500 48 H 9.696828 8.688767 4.628169 10.915100 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711884 8.834997 0.000000 24 C 7.859913 2.536360 9.745297 0.000000 25 C 2.089800 7.649701 5.229691 8.000091 0.000000 26 C 8.956158 3.029971 11.059050 1.403609 9.169463 27 C 7.982737 3.768181 9.669796 1.403615 7.768202 28 C 10.003122 4.411596 12.148170 2.425137 10.004590 29 C 9.138552 4.951272 10.892318 2.425992 8.732615 30 C 10.088189 5.212571 12.075770 2.799652 9.808576 31 C 11.323500 6.617430 13.335115 4.228214 10.894392 32 H 4.797787 4.233792 4.856991 5.688928 5.924568 33 H 3.247338 3.775202 6.101400 4.630888 3.889929 34 H 2.645799 4.497220 5.139896 5.981295 4.132591 35 H 6.304744 4.871475 5.719490 4.864050 6.452096 36 H 5.961837 5.803192 4.323033 6.375247 6.415445 37 H 6.876153 4.697794 5.948928 5.370462 7.496865 38 H 3.671177 5.579690 5.076068 5.536370 3.129333 39 H 4.554642 7.206482 3.375042 7.309910 4.103665 40 H 4.637369 8.530627 2.164082 9.965341 5.932464 41 H 5.520198 9.390011 2.146713 9.746080 5.204370 42 H 1.080769 6.922283 4.803366 8.247432 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443367 44 H 3.135141 8.478645 5.778255 8.578744 1.081214 45 H 9.135249 2.738688 11.322552 2.164548 9.573048 46 H 7.324625 4.028950 8.748528 2.148134 7.000869 47 H 10.886039 5.076698 13.148449 3.409854 10.946969 48 H 9.440798 5.892830 11.027259 3.411061 8.805993 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076459 7.512712 8.386274 33 H 5.731533 4.910538 6.825361 6.149761 7.007735 34 H 7.024384 6.427573 8.244157 7.740420 8.562649 35 H 6.187677 4.660746 7.125541 5.841375 6.979672 36 H 7.661093 6.340286 8.715451 7.574309 8.680290 37 H 6.510419 5.573876 7.606953 6.818143 7.743850 38 H 6.874743 5.163528 7.721816 6.239502 7.448185 39 H 8.704006 6.881464 9.575350 7.946205 9.241389 40 H 11.149885 10.190493 12.375366 11.514551 12.545508 41 H 11.133035 9.363879 12.047857 10.426333 11.729276 42 H 9.279019 8.530658 10.407923 9.744426 10.622073 43 H 2.927627 4.311128 4.259504 5.312229 5.292658 44 H 9.750790 8.196498 10.477628 9.042415 10.155643 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322582 3.301125 0.000000 34 H 9.925582 2.578087 1.778482 0.000000 35 H 8.218937 3.061666 4.289301 4.727587 0.000000 36 H 9.955201 2.501237 4.743044 4.520134 1.775669 37 H 9.049725 2.483912 4.905945 4.855760 1.774302 38 H 8.613347 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310106 4.507686 4.621380 3.490808 40 H 13.895150 4.521077 6.126002 4.662601 6.452905 41 H 12.859394 5.808306 6.570001 6.159629 5.525929 42 H 11.905212 4.726798 3.641129 2.544267 6.711843 43 H 6.626690 5.172364 4.590705 5.262714 5.934192 44 H 11.147129 6.857672 4.779879 5.184206 7.047449 45 H 4.583094 6.842696 5.943348 7.047379 6.647496 46 H 4.597680 5.562931 4.412252 5.915273 3.817439 47 H 2.673675 8.957274 7.720342 9.090140 8.141652 48 H 2.673386 8.041525 6.636348 8.266549 6.066348 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133479 4.671953 2.394813 0.000000 40 H 4.961519 6.181008 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195791 7.016028 4.496750 5.225012 4.233956 43 H 6.849211 5.674945 6.556669 8.261191 9.375904 44 H 7.091618 8.242642 3.648089 4.460362 6.723914 45 H 7.970101 6.712343 7.409532 9.223190 11.207070 46 H 5.513602 4.974497 4.242495 5.853897 9.416099 47 H 9.700364 8.515574 8.757385 10.637758 13.290271 48 H 7.821807 7.237736 6.324348 7.910288 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989928 0.000000 43 H 10.432904 7.586893 0.000000 44 H 5.409542 4.166842 9.274833 0.000000 45 H 11.589670 9.337609 2.281338 10.236737 0.000000 46 H 8.334576 7.935180 4.777525 7.400652 4.298856 47 H 13.105023 11.246253 4.716265 11.429165 2.459480 48 H 10.351815 10.135771 6.332065 8.995459 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932967019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390370356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2331 2244. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001237 -0.000001727 -0.000001428 2 9 0.000000834 -0.000001198 0.000001012 3 9 -0.000000665 0.000000884 0.000002677 4 8 -0.000000563 0.000000775 0.000000557 5 7 0.000000397 -0.000000576 0.000002305 6 7 0.000000157 -0.000000159 -0.000001388 7 7 -0.000000199 0.000000192 0.000002677 8 7 0.000000275 -0.000000423 0.000004005 9 7 -0.000000804 0.000001226 -0.000003380 10 6 -0.000000004 0.000000028 0.000000590 11 6 0.000000168 -0.000000202 -0.000000576 12 6 0.000000494 -0.000000707 0.000001183 13 6 -0.000000196 0.000000268 0.000001130 14 6 -0.000000376 0.000000540 -0.000001263 15 6 0.000000442 -0.000000619 -0.000001093 16 6 0.000000224 -0.000000374 0.000001372 17 6 -0.000000834 0.000001114 0.000001462 18 6 0.000000498 -0.000000702 -0.000001847 19 6 0.000000105 -0.000000172 0.000001861 20 6 -0.000000984 0.000001332 0.000002007 21 6 0.000000615 -0.000000911 0.000003141 22 6 0.000001155 -0.000001559 -0.000001908 23 6 -0.000000523 0.000000695 0.000002133 24 6 0.000000247 -0.000000297 -0.000002185 25 6 -0.000000240 0.000000207 0.000003725 26 6 0.000000607 -0.000000761 -0.000002793 27 6 -0.000000374 0.000000582 -0.000001912 28 6 0.000000315 -0.000000380 -0.000003095 29 6 -0.000000646 0.000000959 -0.000002193 30 6 -0.000000303 0.000000491 -0.000002809 31 6 -0.000000617 0.000000874 -0.000003102 32 1 0.000000528 -0.000000729 -0.000000581 33 1 0.000000552 -0.000000803 0.000000881 34 1 0.000000931 -0.000001355 0.000001108 35 1 -0.000000734 0.000001070 -0.000001314 36 1 -0.000000585 0.000000837 -0.000000891 37 1 -0.000000222 0.000000358 -0.000002075 38 1 -0.000000595 0.000000806 0.000001294 39 1 -0.000001160 0.000001609 0.000001339 40 1 0.000000448 -0.000000679 0.000001987 41 1 -0.000001454 0.000001998 0.000002273 42 1 0.000001012 -0.000001519 0.000003099 43 1 0.000001537 -0.000002102 -0.000002205 44 1 -0.000000572 0.000000712 0.000004222 45 1 0.000001060 -0.000001425 -0.000003026 46 1 -0.000000635 0.000000926 -0.000001431 47 1 0.000000576 -0.000000733 -0.000003568 48 1 -0.000001130 0.000001629 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000009 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=-2.99D-12 R= 3.80D+00 Trust test= 3.80D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.03888750D-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= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.536354D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633107 2.627138 2 9 0 -3.562618 -1.017896 1.751496 3 9 0 -6.953650 -0.906182 -1.480715 4 8 0 -0.769903 0.275570 -1.203620 5 7 0 -2.138755 1.986177 0.764008 6 7 0 1.556317 -1.068443 0.257634 7 7 0 -1.855264 2.696691 -0.349345 8 7 0 -3.726402 3.486119 0.631552 9 7 0 8.613578 0.928069 -1.745844 10 6 0 -1.497814 -0.216158 -0.101786 11 6 0 -0.873091 -1.582558 0.305069 12 6 0 -1.381781 0.793727 1.068051 13 6 0 -2.971742 -0.418638 -0.466324 14 6 0 -0.802274 -2.536236 -0.888875 15 6 0 0.489299 -1.405997 0.914280 16 6 0 -3.934333 -0.803311 0.467784 17 6 0 -3.417787 -0.208287 -1.772192 18 6 0 2.655892 -0.964231 1.077972 19 6 0 -5.274495 -0.973802 0.158906 20 6 0 -4.752353 -0.368201 -2.134184 21 6 0 -3.260889 2.458867 1.325312 22 6 0 2.411825 -1.233717 2.402342 23 6 0 -5.660369 -0.748566 -1.155956 24 6 0 3.943025 -0.572128 0.491622 25 6 0 -2.836159 3.584629 -0.383351 26 6 0 5.139553 -0.645100 1.221769 27 6 0 3.982856 -0.109185 -0.832852 28 6 0 6.342449 -0.258806 0.652505 29 6 0 5.180372 0.278269 -1.413958 30 6 0 6.367819 0.206421 -0.671258 31 6 0 7.605541 0.603979 -1.263524 32 1 0 -1.531101 -2.008902 1.069145 33 1 0 -0.331262 1.063733 1.198459 34 1 0 -1.765300 0.383506 2.000845 35 1 0 -0.133749 -2.135227 -1.652114 36 1 0 -1.794003 -2.674806 -1.327445 37 1 0 -0.424504 -3.511278 -0.570407 38 1 0 -0.985365 1.225236 -1.278084 39 1 0 -2.686361 0.082978 -2.517838 40 1 0 -5.988726 -1.269239 0.918732 41 1 0 -5.088814 -0.202957 -3.151955 42 1 0 -3.686969 2.035981 2.224026 43 1 0 3.095116 -1.209364 3.239907 44 1 0 -2.900668 4.328064 -1.165761 45 1 0 5.137207 -1.017611 2.241120 46 1 0 3.057385 -0.055841 -1.396119 47 1 0 7.264100 -0.319587 1.222231 48 1 0 5.204014 0.638163 -2.437617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545736 4.266734 6.301749 0.000000 5 N 4.998340 3.467993 6.048780 2.944740 0.000000 6 N 2.562173 5.332699 8.687216 3.058257 4.820859 7 N 5.869869 4.596384 6.344622 2.787403 1.350834 8 N 7.094530 4.644056 5.845435 4.734593 2.188148 9 N 9.345255 12.817095 15.677161 9.421756 11.091962 10 C 3.815809 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593744 2.916355 6.358587 2.409019 1.444781 13 C 4.998340 2.372123 4.137907 2.423556 2.826786 14 C 3.952741 4.110524 6.391148 2.829552 4.997042 15 C 1.749197 4.155669 7.834750 2.983079 4.293728 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233197 3.618401 3.615846 2.751123 3.589416 18 C 2.536747 6.255108 9.944523 4.298702 5.638451 19 C 6.554624 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140084 4.557796 21 C 5.883930 3.515758 5.730081 4.167409 1.340777 22 C 1.712540 6.013664 10.143842 5.040269 5.810305 23 C 7.505853 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623691 11.078774 5.079777 6.603573 25 C 7.016606 5.125285 6.190745 3.986493 2.087547 26 C 4.702805 8.726245 12.394238 6.453822 7.752866 27 C 4.966829 8.027377 10.984630 4.782700 6.664430 28 C 6.077177 9.994716 13.481690 7.369960 8.774008 29 C 6.285542 9.388291 12.191877 5.953992 7.824967 30 C 6.759533 10.294768 13.392335 7.157881 8.808480 31 C 8.184087 11.681121 14.638914 8.382094 10.048516 32 H 2.797451 2.361092 6.092767 3.311147 4.052531 33 H 3.241720 3.883386 7.410436 2.565851 2.075255 34 H 3.293168 2.292696 6.379931 3.357240 2.058589 35 H 4.400687 4.958844 6.931881 2.533334 5.181088 36 H 4.822420 3.918319 5.456508 3.125513 5.120332 37 H 3.893458 4.632056 7.088366 3.854929 5.911120 38 H 5.145221 4.566424 6.340696 0.976644 2.465661 39 H 6.426911 4.495215 4.501535 2.331753 3.833087 40 H 6.972802 2.577337 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762141 5.369351 42 H 5.780641 3.092720 5.749142 4.832916 2.128638 43 H 2.449416 6.824767 11.106479 6.073576 6.613241 44 H 7.958326 6.125999 6.627457 4.578679 3.128731 45 H 4.435366 8.713592 12.651217 6.959346 8.009010 46 H 4.893292 7.393069 10.047441 3.846430 5.986307 47 H 6.780830 10.862116 14.484282 8.413333 9.692275 48 H 7.109439 9.856218 12.292658 6.110802 8.123042 6 7 8 9 10 6 N 0.000000 7 N 5.116986 0.000000 8 N 6.985054 2.255330 0.000000 9 N 7.602954 10.708637 12.824615 0.000000 10 C 3.191127 2.945122 4.383064 10.307883 0.000000 11 C 2.483664 4.439019 5.825759 10.025287 1.556553 12 C 3.571677 2.419601 3.596770 10.384761 1.549791 13 C 4.631381 3.311416 4.125769 11.733305 1.531780 14 C 3.005304 5.365016 6.865201 10.069462 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152136 4.297589 12.858767 2.570171 17 C 5.440751 3.592334 4.418356 12.084939 2.544919 18 C 1.375819 5.982484 7.793496 6.859210 4.382319 19 C 6.832181 5.042021 4.744564 14.146510 3.860738 20 C 6.783100 4.579555 4.853623 13.434256 3.840023 21 C 6.065256 2.199277 1.324105 12.360353 3.507250 22 C 2.314948 6.420898 7.942945 7.768044 4.753037 23 C 7.360782 5.196078 4.986780 14.384180 4.326845 24 C 2.448970 6.709140 8.678080 5.391745 5.484668 25 C 6.430847 1.323535 1.353612 11.832590 4.039360 26 C 3.734749 7.909705 9.799004 4.832230 6.781625 27 C 2.827972 6.495411 8.631532 4.832498 5.530248 28 C 4.870163 8.771611 10.742750 3.509812 7.876579 29 C 4.212081 7.515474 9.685300 3.509885 6.823813 30 C 5.063464 8.597916 10.693317 2.592093 7.897535 31 C 6.457866 9.732523 11.845294 1.163531 9.213758 32 H 3.327937 4.925423 5.933472 10.929980 2.141522 33 H 2.999047 2.717504 4.209075 9.417935 2.165549 34 H 4.022447 3.298834 3.917536 11.047866 2.202771 35 H 2.764324 5.292282 7.051370 9.268673 2.819045 36 H 4.039496 5.460165 6.747506 11.021502 2.763135 37 H 3.252191 6.374545 7.830122 10.137869 3.497058 38 H 3.752272 1.945369 4.033806 9.614927 1.929741 39 H 5.198974 3.496366 4.752022 11.357763 2.709139 40 H 7.576612 5.867037 5.273899 15.005179 4.724269 41 H 7.518785 5.168987 5.457141 13.820706 4.711580 42 H 6.402828 3.227060 2.154165 12.972695 3.908188 43 H 3.358825 7.255774 8.682406 7.738201 5.766140 44 H 7.142343 2.102566 2.149661 12.019748 4.873397 45 H 4.093846 8.330738 10.071637 5.636195 7.082023 46 H 2.452237 5.727677 7.916862 5.653465 4.738232 47 H 5.836952 9.732964 11.645747 3.491018 8.861989 48 H 4.845882 7.644071 9.863214 3.491092 7.148459 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827969 4.486771 17 C 3.560774 3.635428 1.395885 3.611163 4.890497 18 C 3.665164 4.403784 5.861125 4.277686 2.217223 19 C 4.445706 4.370804 2.449854 4.851783 5.829125 20 C 4.740600 4.792196 2.440261 4.674857 6.151834 21 C 4.803706 2.523871 3.401999 5.991533 5.400929 22 C 3.912917 4.503588 6.154380 4.781119 2.437235 23 C 5.074265 5.062726 2.795202 5.183453 6.522002 24 C 4.924504 5.527331 6.982494 5.318021 3.578016 25 C 5.570222 3.465677 4.006421 6.469716 6.135867 26 C 6.153946 6.679943 8.288187 6.583048 4.722115 27 C 5.200568 5.762639 6.971122 5.365742 4.115717 28 C 7.344184 7.806678 9.382509 7.655691 5.970254 29 C 6.562175 7.034765 8.236544 6.632435 5.501237 30 C 7.522262 7.964070 9.362697 7.679827 6.298477 31 C 8.895427 9.286775 10.656463 8.982910 7.708679 32 H 1.094787 2.806604 2.638570 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187910 2.617947 34 H 2.745378 1.088794 2.861094 4.219336 3.076713 35 H 2.163940 4.187559 3.522355 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093194 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745765 3.881455 2.131143 3.614357 4.907270 40 H 5.161828 5.049957 3.426965 5.636666 6.479470 41 H 5.623756 5.704729 3.426533 5.379604 7.006920 42 H 4.969319 2.862406 3.711426 6.238332 5.568112 43 H 4.949668 5.363947 7.153192 5.830701 3.498211 44 H 6.419491 4.448424 4.798484 7.183212 6.978389 45 H 6.339648 6.866894 8.569952 6.883352 4.849164 46 H 4.546817 5.147824 6.111180 4.615910 3.708899 47 H 8.285538 8.718629 10.374656 8.627670 6.868263 48 H 7.027455 7.462345 8.476191 6.967847 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751626 0.000000 19 C 1.385823 2.786129 7.983471 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439576 4.090582 6.840108 4.147086 4.710083 22 C 6.648420 7.243109 1.373371 8.011247 8.523768 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880786 7.709655 1.467740 9.232265 9.085485 25 C 4.602655 4.080856 7.279438 5.197962 4.728855 26 C 9.106532 9.076490 2.508205 10.473304 10.449348 27 C 8.053282 7.460676 2.478545 9.350384 8.835407 28 C 10.292855 10.057033 3.777479 11.649388 11.439940 29 C 9.369558 8.619362 3.758526 10.646399 9.979763 30 C 10.413996 9.856070 4.267157 11.731392 11.230697 31 C 11.753578 11.064912 5.695692 13.054042 12.426613 32 H 2.755106 3.856811 4.315359 3.989105 4.830080 33 H 4.123331 4.468718 3.612512 5.446813 5.718652 34 H 2.909212 4.161339 4.713283 4.189209 5.156161 35 H 4.551089 3.809517 4.075131 5.572788 4.968528 36 H 3.362492 2.986333 5.339819 4.149274 3.837067 37 H 4.553002 4.616685 4.323592 5.522054 5.572666 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347709 4.591183 7.109614 3.980421 5.090100 43 H 7.567212 8.278961 2.219678 8.921795 9.548359 44 H 5.483424 4.605828 7.994879 5.958152 5.140183 45 H 9.245728 9.484176 2.740928 10.617960 10.833670 46 H 7.274405 6.487875 2.665988 8.525314 7.850752 47 H 11.234237 11.094217 4.655315 12.600595 12.476498 48 H 9.696833 8.688769 4.628169 10.915104 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711880 8.834997 0.000000 24 C 7.859921 2.536360 9.745297 0.000000 25 C 2.089800 7.649698 5.229689 8.000097 0.000000 26 C 8.956158 3.029970 11.059050 1.403609 9.169460 27 C 7.982757 3.768182 9.669798 1.403615 7.768222 28 C 10.003126 4.411596 12.148170 2.425137 10.004591 29 C 9.138572 4.951273 10.892319 2.425993 8.732637 30 C 10.088202 5.212571 12.075770 2.799652 9.808587 31 C 11.323515 6.617431 13.335116 4.228214 10.894406 32 H 4.797785 4.233792 4.856992 5.688928 5.924568 33 H 3.247338 3.775200 6.101399 4.630895 3.889929 34 H 2.645799 4.497220 5.139896 5.981302 4.132591 35 H 6.304742 4.871477 5.719487 4.864048 6.452095 36 H 5.961835 5.803193 4.323030 6.375245 6.415444 37 H 6.876152 4.697796 5.948926 5.370458 7.496864 38 H 3.671176 5.579685 5.076068 5.536371 3.129332 39 H 4.554639 7.206480 3.375042 7.309909 4.103661 40 H 4.637367 8.530628 2.164082 9.965343 5.932464 41 H 5.520194 9.390009 2.146713 9.746079 5.204367 42 H 1.080769 6.922284 4.803362 8.247440 3.149698 43 H 7.584219 1.081200 9.807877 2.945859 8.443363 44 H 3.135141 8.478641 5.778253 8.578750 1.081214 45 H 9.135241 2.738686 11.322551 2.164548 9.573036 46 H 7.324653 4.028951 8.748530 2.148133 7.000899 47 H 10.886038 5.076698 13.148448 3.409854 10.946964 48 H 9.440825 5.892831 11.027261 3.411061 8.806024 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512710 8.386274 33 H 5.731533 4.910557 6.825364 6.149779 7.007746 34 H 7.024385 6.427587 8.244160 7.740434 8.562658 35 H 6.187681 4.660737 7.125543 5.841366 6.979668 36 H 7.661096 6.340279 8.715452 7.574302 8.680287 37 H 6.510423 5.573863 7.606954 6.818129 7.743843 38 H 6.874739 5.163538 7.721814 6.239513 7.448190 39 H 8.704004 6.881465 9.575348 7.946205 9.241388 40 H 11.149886 10.190496 12.375367 11.514555 12.545510 41 H 11.133034 9.363878 12.047855 10.426331 11.729274 42 H 9.279020 8.530677 10.407928 9.744446 10.622087 43 H 2.927626 4.311130 4.259504 5.312231 5.292659 44 H 9.750786 8.196518 10.477628 9.042436 10.155655 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322594 3.301124 0.000000 34 H 9.925592 2.578086 1.778482 0.000000 35 H 8.218933 3.061666 4.289303 4.727587 0.000000 36 H 9.955197 2.501237 4.743045 4.520134 1.775669 37 H 9.049717 2.483912 4.905946 4.855761 1.774302 38 H 8.613352 4.033232 2.566554 3.473929 3.486812 39 H 10.381136 4.310107 4.507686 4.621381 3.490807 40 H 13.895153 4.521078 6.126002 4.662602 6.452902 41 H 12.859392 5.808308 6.570000 6.159629 5.525926 42 H 11.905227 4.726796 3.641130 2.544267 6.711841 43 H 6.626691 5.172364 4.590702 5.262714 5.934194 44 H 11.147143 6.857671 4.779879 5.184206 7.047447 45 H 4.583094 6.842698 5.943340 7.047374 6.647504 46 H 4.597680 5.562929 4.412279 5.915292 3.817423 47 H 2.673675 8.957275 7.720341 9.090140 8.141656 48 H 2.673386 8.041523 6.636372 8.266567 6.066334 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983298 4.821819 0.000000 39 H 3.133482 4.671954 2.394813 0.000000 40 H 4.961514 6.181006 6.006832 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501128 4.303173 42 H 6.195787 7.016026 4.496749 5.225008 4.233953 43 H 6.849212 5.674947 6.556664 8.261189 9.375906 44 H 7.091617 8.242641 3.648088 4.460358 6.723914 45 H 7.970109 6.712354 7.409524 9.223188 11.207070 46 H 5.513589 4.974475 4.242513 5.853900 9.416103 47 H 9.700368 8.515578 8.757381 10.637755 13.290272 48 H 7.821795 7.237717 6.324364 7.910289 11.839792 41 42 43 44 45 41 H 0.000000 42 H 5.989924 0.000000 43 H 10.432902 7.586894 0.000000 44 H 5.409538 4.166842 9.274828 0.000000 45 H 11.589669 9.337602 2.281334 10.236724 0.000000 46 H 8.334576 7.935206 4.777528 7.400682 4.298856 47 H 13.105021 11.246253 4.716264 11.429159 2.459480 48 H 10.351814 10.135797 6.332067 8.995491 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932764451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390167690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 841. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3251 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 841. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 3346 2941. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001207 -0.000001730 -0.000001452 2 9 0.000000797 -0.000001204 0.000001034 3 9 -0.000000666 0.000000880 0.000002682 4 8 -0.000000549 0.000000710 0.000000498 5 7 0.000000353 -0.000000587 0.000002387 6 7 0.000000159 -0.000000122 -0.000001410 7 7 -0.000000185 0.000000219 0.000002647 8 7 0.000000330 -0.000000408 0.000004081 9 7 -0.000000812 0.000001229 -0.000003388 10 6 0.000000009 -0.000000011 0.000000649 11 6 0.000000152 -0.000000174 -0.000000633 12 6 0.000000551 -0.000000695 0.000001223 13 6 -0.000000200 0.000000271 0.000001032 14 6 -0.000000377 0.000000517 -0.000001285 15 6 0.000000471 -0.000000636 -0.000001006 16 6 0.000000169 -0.000000381 0.000001376 17 6 -0.000000821 0.000001104 0.000001480 18 6 0.000000415 -0.000000744 -0.000001898 19 6 0.000000137 -0.000000171 0.000001886 20 6 -0.000001001 0.000001328 0.000002024 21 6 0.000000612 -0.000000974 0.000003122 22 6 0.000001161 -0.000001574 -0.000001825 23 6 -0.000000503 0.000000715 0.000002127 24 6 0.000000320 -0.000000276 -0.000002161 25 6 -0.000000309 0.000000226 0.000003686 26 6 0.000000658 -0.000000767 -0.000002773 27 6 -0.000000381 0.000000618 -0.000002016 28 6 0.000000282 -0.000000399 -0.000003073 29 6 -0.000000614 0.000000962 -0.000002150 30 6 -0.000000270 0.000000537 -0.000002880 31 6 -0.000000689 0.000000839 -0.000003050 32 1 0.000000553 -0.000000728 -0.000000577 33 1 0.000000546 -0.000000792 0.000000897 34 1 0.000000926 -0.000001354 0.000001071 35 1 -0.000000734 0.000001075 -0.000001305 36 1 -0.000000570 0.000000841 -0.000000877 37 1 -0.000000227 0.000000368 -0.000002069 38 1 -0.000000603 0.000000831 0.000001304 39 1 -0.000001147 0.000001597 0.000001349 40 1 0.000000446 -0.000000676 0.000001992 41 1 -0.000001465 0.000001997 0.000002248 42 1 0.000001026 -0.000001467 0.000003055 43 1 0.000001553 -0.000002099 -0.000002215 44 1 -0.000000572 0.000000724 0.000004201 45 1 0.000001059 -0.000001457 -0.000003039 46 1 -0.000000635 0.000000946 -0.000001424 47 1 0.000000587 -0.000000764 -0.000003558 48 1 -0.000001154 0.000001658 -0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004201 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000032 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 Trust test= 0.00D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.59380946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90960 -0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90685 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12115 D105 3.13344 -0.00000 0.00000 -0.00001 -0.00001 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00001 -0.00001 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000548 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-3.379417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633186 2.627132 2 9 0 -3.562606 -1.017851 1.751522 3 9 0 -6.953677 -0.906157 -1.480647 4 8 0 -0.769909 0.275499 -1.203667 5 7 0 -2.138700 1.986180 0.763943 6 7 0 1.556301 -1.068456 0.257639 7 7 0 -1.855217 2.696657 -0.349436 8 7 0 -3.726298 3.486174 0.631498 9 7 0 8.613531 0.928222 -1.745785 10 6 0 -1.497811 -0.216191 -0.101809 11 6 0 -0.873103 -1.582588 0.305072 12 6 0 -1.381745 0.793721 1.068003 13 6 0 -2.971748 -0.418657 -0.466322 14 6 0 -0.802295 -2.536291 -0.888853 15 6 0 0.489289 -1.406033 0.914283 16 6 0 -3.934333 -0.803290 0.467809 17 6 0 -3.417806 -0.208332 -1.772190 18 6 0 2.655879 -0.964262 1.077973 19 6 0 -5.274501 -0.973765 0.158952 20 6 0 -4.752379 -0.368231 -2.134160 21 6 0 -3.260801 2.458921 1.325268 22 6 0 2.411822 -1.233784 2.402339 23 6 0 -5.660389 -0.748554 -1.155911 24 6 0 3.943006 -0.572128 0.491631 25 6 0 -2.836084 3.584628 -0.383435 26 6 0 5.139550 -0.645206 1.221742 27 6 0 3.982813 -0.109044 -0.832795 28 6 0 6.342440 -0.258874 0.652491 29 6 0 5.180323 0.278448 -1.413887 30 6 0 6.367786 0.206497 -0.671222 31 6 0 7.605501 0.604097 -1.263475 32 1 0 -1.531118 -2.008910 1.069156 33 1 0 -0.331220 1.063708 1.198396 34 1 0 -1.765266 0.383526 2.000808 35 1 0 -0.133759 -2.135306 -1.652096 36 1 0 -1.794024 -2.674853 -1.327425 37 1 0 -0.424543 -3.511333 -0.570363 38 1 0 -0.985357 1.225167 -1.278150 39 1 0 -2.686383 0.082900 -2.517851 40 1 0 -5.988728 -1.269170 0.918795 41 1 0 -5.088851 -0.203009 -3.151932 42 1 0 -3.686870 2.036075 2.224005 43 1 0 3.095118 -1.209442 3.239899 44 1 0 -2.900590 4.328046 -1.165862 45 1 0 5.137220 -1.017834 2.241050 46 1 0 3.057331 -0.055622 -1.396034 47 1 0 7.264104 -0.319738 1.222187 48 1 0 5.203948 0.638452 -2.437507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770987 4.686017 0.000000 4 O 4.545775 4.266738 6.301748 0.000000 5 N 4.998388 3.468000 6.048785 2.944742 0.000000 6 N 2.562173 5.332679 8.687216 3.058248 4.820806 7 N 5.869924 4.596387 6.344620 2.787402 1.350834 8 N 7.094573 4.644082 5.845486 4.734607 2.188149 9 N 9.345250 12.817046 15.677156 9.421724 11.091820 10 C 3.815835 2.888057 5.669544 1.409146 2.451673 11 C 2.840292 3.105571 6.373362 2.395711 3.814237 12 C 3.593789 2.916358 6.358587 2.409022 1.444781 13 C 4.998353 2.372125 4.137907 2.423556 2.826793 14 C 3.952718 4.110542 6.391170 2.829544 4.997044 15 C 1.749195 4.155660 7.834750 2.983092 4.293720 16 C 5.234939 1.353564 3.594927 3.737807 3.330636 17 C 6.233210 3.618402 3.615846 2.751122 3.589424 18 C 2.536746 6.255086 9.944521 4.298711 5.638414 19 C 6.554621 2.338548 2.347869 4.869163 4.354370 20 C 7.394296 4.115347 2.358422 4.140082 4.557803 21 C 5.883969 3.515782 5.730118 4.167420 1.340777 22 C 1.712541 6.013650 10.143840 5.040300 5.810314 23 C 7.505853 3.595327 1.342716 4.996775 4.854575 24 C 3.975753 7.623661 11.078771 5.079772 6.603502 25 C 7.016658 5.125298 6.190767 3.986501 2.087548 26 C 4.702805 8.726228 12.394239 6.453837 7.752850 27 C 4.966826 8.027327 10.984623 4.782655 6.664267 28 C 6.077175 9.994691 13.481691 7.369965 8.773962 29 C 6.285538 9.388239 12.191871 5.953945 7.824793 30 C 6.759529 10.294727 13.392332 7.157859 8.808363 31 C 8.184082 11.681076 14.638910 8.382066 10.048384 32 H 2.797444 2.361094 6.092759 3.311146 4.052537 33 H 3.241775 3.883387 7.410437 2.565859 2.075256 34 H 3.293207 2.292692 6.379924 3.357241 2.058588 35 H 4.400664 4.958862 6.931918 2.533329 5.181088 36 H 4.822402 3.918348 5.456536 3.125493 5.120337 37 H 3.893417 4.632066 7.088381 3.854925 5.911121 38 H 5.145268 4.566427 6.340694 0.976645 2.465660 39 H 6.426928 4.495215 4.501536 2.331748 3.833093 40 H 6.972794 2.577336 2.611557 5.841826 5.044205 41 H 8.347005 5.199735 2.600997 4.762139 5.369359 42 H 5.780674 3.092757 5.749192 4.832931 2.128638 43 H 2.449419 6.824754 11.106476 6.073612 6.613259 44 H 7.958380 6.126011 6.627479 4.578686 3.128731 45 H 4.435366 8.713588 12.651217 6.959379 8.009054 46 H 4.893288 7.393007 10.047430 3.846350 5.986082 47 H 6.780829 10.862100 14.484285 8.413348 9.692263 48 H 7.109434 9.856154 12.292650 6.110733 8.122815 6 7 8 9 10 6 N 0.000000 7 N 5.116940 0.000000 8 N 6.985004 2.255330 0.000000 9 N 7.602955 10.708494 12.824429 0.000000 10 C 3.191106 2.945122 4.383081 10.307840 0.000000 11 C 2.483664 4.439017 5.825773 10.025288 1.556552 12 C 3.571626 2.419603 3.596773 10.384654 1.549791 13 C 4.631370 3.311417 4.125804 11.733277 1.531781 14 C 3.005322 5.365013 6.865227 10.069507 2.546772 15 C 1.297557 4.891396 6.464119 8.861604 2.529176 16 C 5.501050 4.152137 4.297624 12.858734 2.570174 17 C 5.440750 3.592336 4.418400 12.084929 2.544920 18 C 1.375818 5.982459 7.793453 6.859207 4.382309 19 C 6.832172 5.042019 4.744606 14.146484 3.860739 20 C 6.783101 4.579556 4.853674 13.434254 3.840024 21 C 6.065204 2.199276 1.324105 12.360184 3.507265 22 C 2.314948 6.420923 7.942947 7.768037 4.753049 23 C 7.360780 5.196077 4.986829 14.384169 4.326846 24 C 2.448970 6.709080 8.677996 5.391742 5.484647 25 C 6.430802 1.323536 1.353611 11.832420 4.039370 26 C 3.734743 7.909704 9.798977 4.832229 6.781622 27 C 2.827981 6.495244 8.631347 4.832496 5.530195 28 C 4.870159 8.771579 10.742686 3.509812 7.876568 29 C 4.212088 7.515293 9.685092 3.509883 6.823759 30 C 5.063464 8.597803 10.693170 2.592092 7.897500 31 C 6.457866 9.732392 11.845124 1.163531 9.213719 32 H 3.327938 4.925425 5.933491 10.929984 2.141521 33 H 2.998981 2.717513 4.209070 9.417809 2.165550 34 H 4.022400 3.298835 3.917535 11.047763 2.202768 35 H 2.764337 5.292279 7.051396 9.268714 2.819048 36 H 4.039508 5.460159 6.747542 11.021542 2.763132 37 H 3.252227 6.374542 7.830145 10.137951 3.497057 38 H 3.752250 1.945366 4.033815 9.614858 1.929741 39 H 5.198975 3.496368 4.752062 11.357760 2.709136 40 H 7.576601 5.867036 5.273939 15.005149 4.724271 41 H 7.518791 5.168988 5.457194 13.820716 4.711581 42 H 6.402777 3.227060 2.154164 12.972526 3.908208 43 H 3.358825 7.255808 8.682412 7.738187 5.766155 44 H 7.142301 2.102566 2.149661 12.019571 4.873406 45 H 4.093832 8.330801 10.071678 5.636198 7.082037 46 H 2.452255 5.727437 7.916617 5.653462 4.738155 47 H 5.836946 9.732967 11.645721 3.491019 8.861988 48 H 4.845893 7.643825 9.862941 3.491089 7.148389 11 12 13 14 15 11 C 0.000000 12 C 2.547082 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905640 3.060953 0.000000 15 C 1.502804 2.891939 3.854835 2.489372 0.000000 16 C 3.163056 3.070241 1.395390 3.827988 4.486766 17 C 3.560774 3.635430 1.395885 3.611173 4.890502 18 C 3.665162 4.403750 5.861119 4.277692 2.217221 19 C 4.445709 4.370804 2.449854 4.851805 5.829121 20 C 4.740601 4.792197 2.440261 4.674873 6.151839 21 C 4.803718 2.523872 3.402029 5.991555 5.400921 22 C 3.912917 4.503596 6.154386 4.781110 2.437235 23 C 5.074268 5.062726 2.795202 5.183473 6.522002 24 C 4.924504 5.527271 6.982482 5.318041 3.578016 25 C 5.570230 3.465680 4.006440 6.469729 6.135867 26 C 6.153939 6.679928 8.288187 6.583034 4.722110 27 C 5.200576 5.762509 6.971089 5.365811 4.115723 28 C 7.344179 7.806641 9.382503 7.655691 5.970250 29 C 6.562183 7.034631 8.236510 6.632506 5.501242 30 C 7.522263 7.963979 9.362675 7.679864 6.298477 31 C 8.895428 9.286675 10.656438 8.982951 7.708678 32 H 1.094787 2.806609 2.638562 2.154788 2.114117 33 H 2.845092 1.092474 3.455587 4.187901 2.617934 34 H 2.745374 1.088794 2.861088 4.219335 3.076699 35 H 2.163939 4.187554 3.522375 1.090994 2.739768 36 H 2.169375 4.235453 2.686811 1.093193 3.442191 37 H 2.165098 4.704675 4.007957 1.093087 2.733414 38 H 3.225319 2.418203 2.703141 3.785978 3.728881 39 H 3.745762 3.881456 2.131142 3.614358 4.907276 40 H 5.161832 5.049958 3.426966 5.636690 6.479464 41 H 5.623758 5.704731 3.426533 5.379618 7.006926 42 H 4.969337 2.862409 3.711464 6.238364 5.568104 43 H 4.949669 5.363962 7.153200 5.830690 3.498211 44 H 6.419497 4.448426 4.798500 7.183223 6.978391 45 H 6.339632 6.866926 8.569961 6.883302 4.849152 46 H 4.546834 5.147646 6.111133 4.616022 3.708910 47 H 8.285531 8.718616 10.374657 8.627653 6.868258 48 H 7.027468 7.462176 8.476146 6.967947 6.135343 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620356 6.751630 0.000000 19 C 1.385823 2.786129 7.983459 0.000000 20 C 2.762013 1.392004 8.096625 2.428507 0.000000 21 C 3.439608 4.090616 6.840061 4.147121 4.710121 22 C 6.648415 7.243121 1.373372 8.011239 8.523777 23 C 2.370386 2.387639 8.613773 1.388702 1.387839 24 C 7.880767 7.709656 1.467741 9.232250 9.085488 25 C 4.602672 4.080881 7.279407 5.197981 4.728882 26 C 9.106523 9.076498 2.508204 10.473296 10.449357 27 C 8.053245 7.460663 2.478546 9.350357 8.835402 28 C 10.292840 10.057039 3.777478 11.649376 11.439947 29 C 9.369520 8.619348 3.758526 10.646371 9.979758 30 C 10.413968 9.856065 4.267155 11.731371 11.230698 31 C 11.753546 11.064905 5.695690 13.054019 12.426613 32 H 2.755101 3.856801 4.315358 3.989100 4.830070 33 H 4.123332 4.468723 3.612468 5.446813 5.718656 34 H 2.909204 4.161333 4.713245 4.189201 5.156156 35 H 4.551113 3.809543 4.075132 5.572819 4.968560 36 H 3.362520 2.986337 5.339822 4.149306 3.837081 37 H 4.553013 4.616690 4.323608 5.522069 5.572676 38 H 3.982395 2.866323 4.858345 5.029644 4.178771 39 H 3.355127 1.084346 6.524283 3.870423 2.149204 40 H 2.154291 3.869938 8.651447 1.083857 3.414789 41 H 3.846527 2.167050 8.857338 3.404480 1.084607 42 H 3.347754 4.591224 7.109562 3.980471 5.090147 43 H 7.567207 8.278975 2.219677 8.921788 9.548369 44 H 5.483440 4.605852 7.994852 5.958169 5.140208 45 H 9.245728 9.484189 2.740925 10.617957 10.833680 46 H 7.274358 6.487851 2.665990 8.525280 7.850740 47 H 11.234229 11.094228 4.655314 12.600589 12.476509 48 H 9.696786 8.688747 4.628170 10.915070 10.011687 21 22 23 24 25 21 C 0.000000 22 C 6.853817 0.000000 23 C 4.711918 8.834997 0.000000 24 C 7.859838 2.536359 9.745292 0.000000 25 C 2.089800 7.649715 5.229712 8.000026 0.000000 26 C 8.956127 3.029972 11.059050 1.403609 9.169450 27 C 7.982583 3.768175 9.669784 1.403616 7.768043 28 C 10.003063 4.411595 12.148169 2.425136 10.004546 29 C 9.138381 4.951265 10.892306 2.425992 8.732436 30 C 10.088066 5.212566 12.075762 2.799650 9.808456 31 C 11.323360 6.617424 13.335106 4.228211 10.894252 32 H 4.797803 4.233789 4.856984 5.688929 5.924578 33 H 3.247331 3.775212 6.101401 4.630820 3.889931 34 H 2.645797 4.497219 5.139889 5.981242 4.132592 35 H 6.304761 4.871464 5.719521 4.864063 6.452109 36 H 5.961867 5.803186 4.323057 6.375260 6.415459 37 H 6.876170 4.697781 5.948940 5.370498 7.496875 38 H 3.671182 5.579718 5.076066 5.536349 3.129339 39 H 4.554668 7.206498 3.375042 7.309915 4.103686 40 H 4.637400 8.530615 2.164082 9.965324 5.932480 41 H 5.520232 9.390022 2.146713 9.746089 5.204395 42 H 1.080769 6.922270 4.803412 8.247354 3.149697 43 H 7.584220 1.081200 9.807877 2.945854 8.443388 44 H 3.135141 8.478663 5.778275 8.578683 1.081214 45 H 9.135274 2.738694 11.322553 2.164547 9.573095 46 H 7.324425 4.028943 8.748511 2.148134 7.000651 47 H 10.886009 5.076700 13.148450 3.409853 10.946957 48 H 9.440580 5.892822 11.027243 3.411061 8.805752 26 27 28 29 30 26 C 0.000000 27 C 2.417981 0.000000 28 C 1.385728 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717246 2.451728 2.451562 1.428561 32 H 6.810344 6.134358 8.076456 7.512720 8.386276 33 H 5.731515 4.910394 6.825319 6.149616 7.007636 34 H 7.024366 6.427468 8.244121 7.740310 8.562571 35 H 6.187660 4.660811 7.125537 5.841441 6.979702 36 H 7.661082 6.340338 8.715450 7.574364 8.680318 37 H 6.510411 5.573978 7.606965 6.818248 7.743912 38 H 6.874754 5.163446 7.721810 6.239416 7.448138 39 H 8.704018 6.881456 9.575360 7.946197 9.241390 40 H 11.149874 10.190466 12.375351 11.514523 12.545485 41 H 11.133048 9.363884 12.047870 10.426339 11.729286 42 H 9.278981 8.530510 10.407857 9.744261 10.621949 43 H 2.927631 4.311115 4.259502 5.312215 5.292647 44 H 9.750781 8.196337 10.477587 9.042230 10.155521 45 H 1.085285 3.406916 2.133563 3.878243 3.390370 46 H 3.396469 1.084717 3.876817 2.149191 3.398996 47 H 2.149339 3.877397 1.085229 3.413042 2.159932 48 H 3.878406 2.150587 3.413129 1.085339 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322475 3.301128 0.000000 34 H 9.925495 2.578091 1.778482 0.000000 35 H 8.218972 3.061666 4.289288 4.727583 0.000000 36 H 9.955234 2.501240 4.743038 4.520138 1.775670 37 H 9.049794 2.483909 4.905937 4.855758 1.774303 38 H 8.613291 4.033231 2.566563 3.473928 3.486809 39 H 10.381136 4.310096 4.507690 4.621375 3.490825 40 H 13.895125 4.521074 6.126002 4.662595 6.452933 41 H 12.859403 5.808298 6.570006 6.159624 5.525959 42 H 11.905070 4.726822 3.641120 2.544267 6.711868 43 H 6.626677 5.172362 4.590723 5.262720 5.934179 44 H 11.146984 6.857679 4.779883 5.184206 7.047460 45 H 4.583095 6.842682 5.943381 7.047399 6.647447 46 H 4.597679 5.562945 4.412057 5.915135 3.817553 47 H 2.673675 8.957268 7.720326 9.090124 8.141632 48 H 2.673385 8.041538 6.636168 8.266412 6.066443 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983281 4.821816 0.000000 39 H 3.133468 4.671953 2.394812 0.000000 40 H 4.961552 6.181023 6.006830 4.954202 0.000000 41 H 4.504966 6.274175 4.731745 2.501130 4.303173 42 H 6.195835 7.016053 4.496758 5.225042 4.234002 43 H 6.849204 5.674928 6.556703 8.261210 9.375892 44 H 7.091628 8.242650 3.648093 4.460383 6.723929 45 H 7.970061 6.712286 7.409572 9.223205 11.207062 46 H 5.513685 4.974648 4.242362 5.853880 9.416067 47 H 9.700349 8.515563 8.757398 10.637772 13.290261 48 H 7.821885 7.237877 6.324226 7.910273 11.839755 41 42 43 44 45 41 H 0.000000 42 H 5.989970 0.000000 43 H 10.432917 7.586882 0.000000 44 H 5.409567 4.166841 9.274859 0.000000 45 H 11.589681 9.337623 2.281358 10.236790 0.000000 46 H 8.334577 7.934993 4.777510 7.400428 4.298857 47 H 13.105038 11.246213 4.716268 11.429158 2.459483 48 H 10.351820 10.135565 6.332047 8.995205 4.963530 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484828 4.307637 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865682 0.0628070 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936690137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394094649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000004 0.000002 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2448 949. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 5 cycles NFock= 5 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 0.000001546 -0.000001737 -0.000001015 2 9 0.000001085 -0.000001160 0.000001063 3 9 -0.000000684 0.000000929 0.000002623 4 8 -0.000000676 0.000001066 0.000000986 5 7 0.000000058 0.000000026 0.000001956 6 7 -0.000000144 -0.000000493 -0.000001369 7 7 -0.000000196 0.000000090 0.000002653 8 7 -0.000000215 -0.000000889 0.000004134 9 7 -0.000000790 0.000001140 -0.000003309 10 6 -0.000000324 0.000000367 0.000000193 11 6 0.000000321 -0.000000613 -0.000000492 12 6 0.000000189 -0.000001023 0.000001036 13 6 -0.000000213 0.000000178 0.000001761 14 6 -0.000000397 0.000000931 -0.000001099 15 6 0.000000410 -0.000000371 -0.000001889 16 6 0.000000670 -0.000000159 0.000000828 17 6 -0.000000707 0.000001134 0.000001591 18 6 0.000001188 -0.000000357 -0.000001552 19 6 -0.000000250 -0.000000169 0.000001555 20 6 -0.000000796 0.000001384 0.000001862 21 6 0.000000511 -0.000000669 0.000003519 22 6 0.000000962 -0.000001552 -0.000002212 23 6 -0.000000670 0.000000476 0.000002586 24 6 -0.000000124 -0.000000396 -0.000002327 25 6 0.000000792 -0.000000037 0.000003533 26 6 0.000000121 -0.000000782 -0.000002849 27 6 -0.000000370 0.000000284 -0.000001162 28 6 0.000000548 -0.000000205 -0.000003418 29 6 -0.000000725 0.000001055 -0.000002463 30 6 -0.000000423 0.000000250 -0.000002353 31 6 -0.000000149 0.000001157 -0.000003452 32 1 0.000000395 -0.000000766 -0.000000557 33 1 0.000000625 -0.000000859 0.000000777 34 1 0.000001040 -0.000001224 0.000001242 35 1 -0.000000794 0.000000989 -0.000001291 36 1 -0.000000640 0.000000808 -0.000000958 37 1 -0.000000174 0.000000243 -0.000002105 38 1 -0.000000533 0.000000699 0.000001198 39 1 -0.000001271 0.000001633 0.000001232 40 1 0.000000490 -0.000000660 0.000001954 41 1 -0.000001406 0.000001996 0.000002335 42 1 0.000001065 -0.000001704 0.000003154 43 1 0.000001407 -0.000002162 -0.000002159 44 1 -0.000000656 0.000000743 0.000004250 45 1 0.000001106 -0.000001382 -0.000003039 46 1 -0.000000724 0.000000920 -0.000001464 47 1 0.000000562 -0.000000713 -0.000003618 48 1 -0.000001039 0.000001587 -0.000001871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004250 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000676 RMS 0.000000155 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= 4.82D-11 DEPred=-3.38D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.16632648D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32382 0.67618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 -0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90685 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 -0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 -0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 -0.00000 -0.00000 -0.00000 1.89985 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 -0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 -0.00000 0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 0.00000 -0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 -0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09293 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 -0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 -0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A59 2.25272 0.00000 0.00000 -0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 -0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 -0.00000 -0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 0.00000 2.08284 A65 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 -0.00000 -0.00000 -0.00000 2.15720 A69 2.10807 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 0.00000 2.09970 A71 2.07534 -0.00000 -0.00000 0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 -0.00000 0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 -0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 0.00000 -0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 -0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14163 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 -0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 0.00000 0.00001 -0.00000 0.00001 3.12621 D5 -2.85307 -0.00000 -0.00000 -0.00000 -0.00000 -2.85307 D6 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3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00001 0.00000 -0.00001 0.02247 D103 0.00785 -0.00000 -0.00000 0.00000 -0.00000 0.00784 D104 -3.12115 -0.00000 -0.00001 0.00000 -0.00001 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D106 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 -0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-8.317045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633126 2.627137 2 9 0 -3.562615 -1.017880 1.751504 3 9 0 -6.953657 -0.906177 -1.480696 4 8 0 -0.769905 0.275550 -1.203633 5 7 0 -2.138741 1.986179 0.763989 6 7 0 1.556313 -1.068446 0.257636 7 7 0 -1.855252 2.696682 -0.349372 8 7 0 -3.726376 3.486133 0.631533 9 7 0 8.613566 0.928110 -1.745828 10 6 0 -1.497813 -0.216167 -0.101792 11 6 0 -0.873094 -1.582565 0.305071 12 6 0 -1.381771 0.793727 1.068038 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802280 -2.536251 -0.888867 15 6 0 0.489297 -1.406005 0.914282 16 6 0 -3.934333 -0.803303 0.467791 17 6 0 -3.417791 -0.208302 -1.772192 18 6 0 2.655889 -0.964239 1.077973 19 6 0 -5.274496 -0.973791 0.158919 20 6 0 -4.752359 -0.368212 -2.134177 21 6 0 -3.260867 2.458881 1.325297 22 6 0 2.411825 -1.233733 2.402342 23 6 0 -5.660374 -0.748564 -1.155943 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836140 3.584628 -0.383377 26 6 0 5.139554 -0.645140 1.221759 27 6 0 3.982843 -0.109136 -0.832833 28 6 0 6.342448 -0.258835 0.652498 29 6 0 5.180357 0.278328 -1.413935 30 6 0 6.367810 0.206442 -0.671248 31 6 0 7.605530 0.604011 -1.263511 32 1 0 -1.531106 -2.008903 1.069149 33 1 0 -0.331250 1.063728 1.198440 34 1 0 -1.765290 0.383514 2.000834 35 1 0 -0.133752 -2.135249 -1.652108 36 1 0 -1.794009 -2.674819 -1.327437 37 1 0 -0.424515 -3.511293 -0.570392 38 1 0 -0.985363 1.225217 -1.278103 39 1 0 -2.686366 0.082952 -2.517842 40 1 0 -5.988726 -1.269218 0.918751 41 1 0 -5.088823 -0.202977 -3.151950 42 1 0 -3.686944 2.036006 2.224017 43 1 0 3.095117 -1.209383 3.239905 44 1 0 -2.900649 4.328058 -1.165792 45 1 0 5.137214 -1.017691 2.241094 46 1 0 3.057368 -0.055763 -1.396089 47 1 0 7.264104 -0.319647 1.222212 48 1 0 5.203993 0.638260 -2.437580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998354 3.467993 6.048781 2.944741 0.000000 6 N 2.562173 5.332694 8.687216 3.058255 4.820845 7 N 5.869885 4.596383 6.344622 2.787404 1.350834 8 N 7.094542 4.644059 5.845446 4.734596 2.188148 9 N 9.345254 12.817082 15.677160 9.421748 11.091924 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373360 2.395711 3.814237 12 C 3.593757 2.916355 6.358588 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826788 14 C 3.952735 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983083 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255103 9.944522 4.298705 5.638442 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883941 3.515760 5.730089 4.167411 1.340777 22 C 1.712540 6.013660 10.143842 5.040277 5.810308 23 C 7.505853 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623683 11.078773 5.079776 6.603555 25 C 7.016621 5.125286 6.190750 3.986495 2.087547 26 C 4.702805 8.726242 12.394239 6.453828 7.752868 27 C 4.966828 8.027362 10.984627 4.782686 6.664381 28 C 6.077176 9.994711 13.481691 7.369963 8.774001 29 C 6.285541 9.388276 12.191875 5.953978 7.824916 30 C 6.759532 10.294757 13.392334 7.157875 8.808449 31 C 8.184086 11.681109 14.638913 8.382087 10.048481 32 H 2.797449 2.361094 6.092765 3.311147 4.052532 33 H 3.241736 3.883386 7.410436 2.565852 2.075255 34 H 3.293179 2.292694 6.379930 3.357240 2.058589 35 H 4.400681 4.958850 6.931890 2.533332 5.181088 36 H 4.822415 3.918328 5.456514 3.125508 5.120333 37 H 3.893447 4.632060 7.088369 3.854928 5.911120 38 H 5.145234 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331751 3.833090 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780651 3.092724 5.749152 4.832919 2.128638 43 H 2.449417 6.824764 11.106478 6.073586 6.613247 44 H 7.958342 6.125999 6.627463 4.578681 3.128731 45 H 4.435366 8.713594 12.651218 6.959358 8.009032 46 H 4.893290 7.393050 10.047436 3.846404 5.986235 47 H 6.780830 10.862114 14.484283 8.413340 9.692280 48 H 7.109437 9.856198 12.292655 6.110781 8.122972 6 7 8 9 10 6 N 0.000000 7 N 5.116974 0.000000 8 N 6.985041 2.255330 0.000000 9 N 7.602955 10.708598 12.824566 0.000000 10 C 3.191122 2.945122 4.383067 10.307871 0.000000 11 C 2.483664 4.439019 5.825762 10.025288 1.556553 12 C 3.571663 2.419602 3.596771 10.384732 1.549791 13 C 4.631378 3.311417 4.125777 11.733298 1.531780 14 C 3.005309 5.365015 6.865207 10.069475 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152136 4.297595 12.858759 2.570172 17 C 5.440750 3.592336 4.418367 12.084936 2.544919 18 C 1.375819 5.982478 7.793486 6.859209 4.382316 19 C 6.832178 5.042020 4.744572 14.146503 3.860738 20 C 6.783100 4.579557 4.853635 13.434256 3.840023 21 C 6.065242 2.199277 1.324105 12.360308 3.507253 22 C 2.314948 6.420906 7.942947 7.768042 4.753041 23 C 7.360781 5.196079 4.986790 14.384177 4.326846 24 C 2.448970 6.709125 8.678059 5.391744 5.484662 25 C 6.430835 1.323535 1.353612 11.832545 4.039362 26 C 3.734747 7.909711 9.799005 4.832230 6.781626 27 C 2.827976 6.495360 8.631476 4.832498 5.530232 28 C 4.870162 8.771608 10.742740 3.509812 7.876578 29 C 4.212084 7.515419 9.685239 3.509885 6.823797 30 C 5.063464 8.597886 10.693279 2.592093 7.897525 31 C 6.457866 9.732488 11.845249 1.163531 9.213748 32 H 3.327937 4.925424 5.933476 10.929982 2.141521 33 H 2.999029 2.717506 4.209074 9.417900 2.165549 34 H 4.022434 3.298834 3.917536 11.047837 2.202771 35 H 2.764328 5.292281 7.051376 9.268685 2.819046 36 H 4.039499 5.460164 6.747514 11.021514 2.763134 37 H 3.252201 6.374544 7.830127 10.137892 3.497058 38 H 3.752266 1.945369 4.033808 9.614909 1.929741 39 H 5.198974 3.496369 4.752033 11.357762 2.709138 40 H 7.576609 5.867036 5.273906 15.005171 4.724270 41 H 7.518786 5.168989 5.457155 13.820709 4.711580 42 H 6.402814 3.227060 2.154165 12.972650 3.908192 43 H 3.358825 7.255784 8.682410 7.738196 5.766145 44 H 7.142333 2.102566 2.149661 12.019701 4.873399 45 H 4.093841 8.330765 10.071660 5.636196 7.082029 46 H 2.452244 5.727600 7.916784 5.653464 4.738207 47 H 5.836950 9.732973 11.645751 3.491018 8.861991 48 H 4.845886 7.643995 9.863130 3.491092 7.148438 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403775 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740600 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400927 22 C 3.912917 4.503591 6.154382 4.781117 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570224 3.465678 4.006425 6.469719 6.135867 26 C 6.153943 6.679943 8.288188 6.583041 4.722113 27 C 5.200571 5.762599 6.971112 5.365764 4.115719 28 C 7.344182 7.806672 9.382509 7.655689 5.970252 29 C 6.562178 7.034725 8.236534 6.632458 5.501239 30 C 7.522263 7.964046 9.362691 7.679838 6.298477 31 C 8.895428 9.286748 10.656456 8.982922 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455585 4.187908 2.617944 34 H 2.745377 1.088793 2.861093 4.219335 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161830 5.049957 3.426965 5.636673 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969323 2.862407 3.711434 6.238339 5.568109 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419493 4.448425 4.798487 7.183215 6.978390 45 H 6.339642 6.866910 8.569957 6.883332 4.849160 46 H 4.546823 5.147767 6.111165 4.615948 3.708903 47 H 8.285536 8.718631 10.374658 8.627661 6.868261 48 H 7.027460 7.462293 8.476177 6.967880 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439582 4.090591 6.840096 4.147093 4.710093 22 C 6.648419 7.243112 1.373371 8.011245 8.523771 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602657 4.080863 7.279431 5.197966 4.728863 26 C 9.106531 9.076493 2.508205 10.473303 10.449351 27 C 8.053271 7.460671 2.478545 9.350376 8.835405 28 C 10.292852 10.057035 3.777479 11.649386 11.439942 29 C 9.369547 8.619357 3.758526 10.646391 9.979761 30 C 10.413988 9.856068 4.267157 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426613 32 H 2.755105 3.856808 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909210 4.161338 4.713272 4.189207 5.156161 35 H 4.551095 3.809522 4.075132 5.572796 4.968535 36 H 3.362500 2.986333 5.339820 4.149282 3.837069 37 H 4.553005 4.616685 4.323596 5.522059 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347717 4.591192 7.109601 3.980430 5.090111 43 H 7.567211 8.278964 2.219678 8.921794 9.548362 44 H 5.483427 4.605835 7.994873 5.958155 5.140190 45 H 9.245730 9.484181 2.740927 10.617961 10.833673 46 H 7.274390 6.487866 2.665989 8.525303 7.850747 47 H 11.234236 11.094221 4.655314 12.600595 12.476502 48 H 9.696819 8.688762 4.628169 10.915093 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711889 8.834997 0.000000 24 C 7.859899 2.536360 9.745296 0.000000 25 C 2.089800 7.649704 5.229695 8.000079 0.000000 26 C 8.956156 3.029971 11.059051 1.403609 9.169465 27 C 7.982704 3.768179 9.669793 1.403615 7.768168 28 C 10.003115 4.411596 12.148170 2.425137 10.004585 29 C 9.138516 4.951270 10.892315 2.425992 8.732577 30 C 10.088166 5.212570 12.075768 2.799652 9.808553 31 C 11.323474 6.617429 13.335113 4.228213 10.894365 32 H 4.797789 4.233791 4.856990 5.688928 5.924570 33 H 3.247337 3.775205 6.101400 4.630875 3.889929 34 H 2.645798 4.497220 5.139896 5.981285 4.132591 35 H 6.304746 4.871473 5.719495 4.864053 6.452098 36 H 5.961841 5.803191 4.323036 6.375249 6.415447 37 H 6.876155 4.697792 5.948929 5.370469 7.496866 38 H 3.671177 5.579695 5.076068 5.536366 3.129334 39 H 4.554647 7.206485 3.375042 7.309910 4.103669 40 H 4.637372 8.530625 2.164082 9.965338 5.932466 41 H 5.520204 9.390012 2.146713 9.746081 5.204375 42 H 1.080769 6.922282 4.803372 8.247418 3.149698 43 H 7.584221 1.081200 9.807877 2.945858 8.443371 44 H 3.135141 8.478649 5.778258 8.578733 1.081214 45 H 9.135261 2.738690 11.322552 2.164548 9.573064 46 H 7.324580 4.028948 8.748524 2.148134 7.000819 47 H 10.886040 5.076699 13.148449 3.409854 10.946973 48 H 9.440750 5.892827 11.027255 3.411061 8.805940 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512714 8.386274 33 H 5.731533 4.910507 6.825356 6.149730 7.007716 34 H 7.024383 6.427550 8.244152 7.740396 8.562634 35 H 6.187672 4.660762 7.125539 5.841390 6.979678 36 H 7.661090 6.340299 8.715450 7.574322 8.680296 37 H 6.510415 5.573899 7.606953 6.818166 7.743862 38 H 6.874747 5.163509 7.721816 6.239483 7.448176 39 H 8.704008 6.881461 9.575352 7.946202 9.241389 40 H 11.149884 10.190487 12.375364 11.514545 12.545504 41 H 11.133037 9.363879 12.047859 10.426333 11.729277 42 H 9.279016 8.530627 10.407915 9.744392 10.622050 43 H 2.927628 4.311124 4.259504 5.312225 5.292655 44 H 9.750792 8.196463 10.477624 9.042375 10.155620 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322562 3.301125 0.000000 34 H 9.925565 2.578088 1.778482 0.000000 35 H 8.218944 3.061666 4.289299 4.727586 0.000000 36 H 9.955208 2.501238 4.743043 4.520135 1.775669 37 H 9.049739 2.483911 4.905944 4.855760 1.774303 38 H 8.613336 4.033232 2.566556 3.473929 3.486811 39 H 10.381136 4.310103 4.507687 4.621380 3.490810 40 H 13.895146 4.521077 6.126002 4.662601 6.452910 41 H 12.859395 5.808304 6.570002 6.159629 5.525932 42 H 11.905186 4.726801 3.641128 2.544267 6.711847 43 H 6.626687 5.172364 4.590709 5.262715 5.934190 44 H 11.147101 6.857673 4.779880 5.184206 7.047450 45 H 4.583095 6.842692 5.943361 7.047387 6.647483 46 H 4.597680 5.562935 4.412208 5.915242 3.817467 47 H 2.673675 8.957272 7.720343 9.090140 8.141646 48 H 2.673386 8.041528 6.636308 8.266519 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961525 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195797 7.016031 4.496751 5.225017 4.233961 43 H 6.849210 5.674942 6.556675 8.261194 9.375902 44 H 7.091620 8.242643 3.648090 4.460367 6.723915 45 H 7.970090 6.712327 7.409543 9.223193 11.207069 46 H 5.513622 4.974533 4.242464 5.853892 9.416091 47 H 9.700359 8.515568 8.757390 10.637761 13.290270 48 H 7.821825 7.237768 6.324321 7.910283 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432906 7.586892 0.000000 44 H 5.409547 4.166842 9.274838 0.000000 45 H 11.589672 9.337619 2.281344 10.236754 0.000000 46 H 8.334575 7.935138 4.777521 7.400600 4.298856 47 H 13.105026 11.246252 4.716266 11.429170 2.459481 48 H 10.351815 10.135727 6.332060 8.995403 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934334501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391737964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000003 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1444 408. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001278 -0.000001735 -0.000001359 2 9 0.000000859 -0.000001186 0.000000980 3 9 -0.000000684 0.000000890 0.000002666 4 8 -0.000000555 0.000000825 0.000000623 5 7 0.000000399 -0.000000528 0.000002253 6 7 0.000000176 -0.000000162 -0.000001372 7 7 -0.000000226 0.000000136 0.000002680 8 7 0.000000262 -0.000000448 0.000003985 9 7 -0.000000821 0.000001227 -0.000003361 10 6 -0.000000070 0.000000073 0.000000530 11 6 0.000000166 -0.000000237 -0.000000566 12 6 0.000000441 -0.000000737 0.000001154 13 6 -0.000000210 0.000000252 0.000001217 14 6 -0.000000383 0.000000573 -0.000001244 15 6 0.000000431 -0.000000609 -0.000001188 16 6 0.000000288 -0.000000358 0.000001345 17 6 -0.000000807 0.000001110 0.000001483 18 6 0.000000570 -0.000000674 -0.000001788 19 6 0.000000078 -0.000000167 0.000001833 20 6 -0.000000975 0.000001338 0.000001981 21 6 0.000000611 -0.000000879 0.000003179 22 6 0.000001151 -0.000001553 -0.000002004 23 6 -0.000000523 0.000000675 0.000002183 24 6 0.000000177 -0.000000320 -0.000002194 25 6 -0.000000174 0.000000206 0.000003730 26 6 0.000000537 -0.000000777 -0.000002813 27 6 -0.000000376 0.000000553 -0.000001808 28 6 0.000000339 -0.000000390 -0.000003084 29 6 -0.000000718 0.000000986 -0.000002246 30 6 -0.000000353 0.000000451 -0.000002728 31 6 -0.000000458 0.000000927 -0.000003193 32 1 0.000000508 -0.000000732 -0.000000577 33 1 0.000000571 -0.000000812 0.000000868 34 1 0.000000944 -0.000001343 0.000001133 35 1 -0.000000733 0.000001065 -0.000001319 36 1 -0.000000591 0.000000835 -0.000000898 37 1 -0.000000215 0.000000346 -0.000002077 38 1 -0.000000595 0.000000787 0.000001280 39 1 -0.000001175 0.000001609 0.000001321 40 1 0.000000448 -0.000000673 0.000001983 41 1 -0.000001448 0.000001996 0.000002280 42 1 0.000001021 -0.000001541 0.000003117 43 1 0.000001508 -0.000002112 -0.000002204 44 1 -0.000000578 0.000000706 0.000004232 45 1 0.000001071 -0.000001430 -0.000003035 46 1 -0.000000638 0.000000936 -0.000001430 47 1 0.000000584 -0.000000741 -0.000003580 48 1 -0.000001113 0.000001644 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000025 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= -5.37D-11 DEPred=-8.32D-11 R= 6.45D-01 Trust test= 6.45D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-7.43099936D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83026 0.16974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 -0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 0.00000 -0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 -0.00000 0.00000 0.00000 2.65020 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.058883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633139 2.627136 2 9 0 -3.562612 -1.017873 1.751508 3 9 0 -6.953661 -0.906172 -1.480685 4 8 0 -0.769905 0.275540 -1.203640 5 7 0 -2.138731 1.986179 0.763980 6 7 0 1.556311 -1.068450 0.257636 7 7 0 -1.855244 2.696677 -0.349384 8 7 0 -3.726361 3.486139 0.631526 9 7 0 8.613559 0.928135 -1.745818 10 6 0 -1.497813 -0.216171 -0.101795 11 6 0 -0.873096 -1.582571 0.305070 12 6 0 -1.381765 0.793725 1.068031 13 6 0 -2.971744 -0.418645 -0.466322 14 6 0 -0.802284 -2.536259 -0.888865 15 6 0 0.489295 -1.406012 0.914281 16 6 0 -3.934333 -0.803300 0.467795 17 6 0 -3.417794 -0.208308 -1.772191 18 6 0 2.655887 -0.964244 1.077972 19 6 0 -5.274497 -0.973784 0.158927 20 6 0 -4.752363 -0.368216 -2.134173 21 6 0 -3.260853 2.458888 1.325292 22 6 0 2.411823 -1.233744 2.402341 23 6 0 -5.660377 -0.748561 -1.155936 24 6 0 3.943017 -0.572129 0.491626 25 6 0 -2.836128 3.584627 -0.383388 26 6 0 5.139552 -0.645151 1.221756 27 6 0 3.982837 -0.109120 -0.832826 28 6 0 6.342446 -0.258841 0.652498 29 6 0 5.180351 0.278350 -1.413926 30 6 0 6.367805 0.206453 -0.671243 31 6 0 7.605524 0.604030 -1.263503 32 1 0 -1.531109 -2.008905 1.069150 33 1 0 -0.331243 1.063724 1.198430 34 1 0 -1.765283 0.383516 2.000830 35 1 0 -0.133754 -2.135261 -1.652107 36 1 0 -1.794013 -2.674826 -1.327436 37 1 0 -0.424522 -3.511302 -0.570388 38 1 0 -0.985361 1.225207 -1.278112 39 1 0 -2.686370 0.082942 -2.517844 40 1 0 -5.988726 -1.269207 0.918761 41 1 0 -5.088829 -0.202983 -3.151945 42 1 0 -3.686929 2.036018 2.224014 43 1 0 3.095116 -1.209395 3.239904 44 1 0 -2.900637 4.328054 -1.165806 45 1 0 5.137214 -1.017715 2.241087 46 1 0 3.057361 -0.055739 -1.396080 47 1 0 7.264103 -0.319660 1.222209 48 1 0 5.203985 0.638295 -2.437567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545752 4.266735 6.301749 0.000000 5 N 4.998359 3.467992 6.048782 2.944741 0.000000 6 N 2.562173 5.332690 8.687216 3.058254 4.820838 7 N 5.869891 4.596382 6.344622 2.787403 1.350834 8 N 7.094547 4.644060 5.845452 4.734597 2.188148 9 N 9.345254 12.817073 15.677159 9.421743 11.091902 10 C 3.815820 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105570 6.373360 2.395711 3.814237 12 C 3.593762 2.916354 6.358588 2.409020 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952732 4.110533 6.391156 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983085 4.293725 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233202 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255098 9.944522 4.298706 5.638435 19 C 6.554622 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557800 21 C 5.883945 3.515762 5.730093 4.167412 1.340777 22 C 1.712540 6.013656 10.143840 5.040281 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623678 11.078772 5.079775 6.603543 25 C 7.016627 5.125286 6.190752 3.986495 2.087547 26 C 4.702805 8.726238 12.394238 6.453829 7.752862 27 C 4.966827 8.027354 10.984626 4.782680 6.664358 28 C 6.077176 9.994705 13.481690 7.369963 8.773991 29 C 6.285540 9.388267 12.191874 5.953971 7.824891 30 C 6.759531 10.294750 13.392333 7.157872 8.808431 31 C 8.184085 11.681101 14.638913 8.382083 10.048460 32 H 2.797448 2.361094 6.092762 3.311147 4.052533 33 H 3.241743 3.883386 7.410437 2.565852 2.075255 34 H 3.293182 2.292694 6.379930 3.357240 2.058589 35 H 4.400678 4.958852 6.931895 2.533332 5.181088 36 H 4.822413 3.918333 5.456518 3.125505 5.120333 37 H 3.893442 4.632062 7.088371 3.854928 5.911120 38 H 5.145240 4.566424 6.340696 0.976644 2.465661 39 H 6.426918 4.495215 4.501535 2.331751 3.833091 40 H 6.972798 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369355 42 H 5.780654 3.092728 5.749158 4.832920 2.128638 43 H 2.449417 6.824760 11.106477 6.073590 6.613248 44 H 7.958348 6.125999 6.627464 4.578681 3.128731 45 H 4.435367 8.713591 12.651217 6.959362 8.009033 46 H 4.893290 7.393041 10.047435 3.846394 5.986206 47 H 6.780830 10.862109 14.484283 8.413340 9.692273 48 H 7.109436 9.856189 12.292654 6.110771 8.122941 6 7 8 9 10 6 N 0.000000 7 N 5.116967 0.000000 8 N 6.985033 2.255330 0.000000 9 N 7.602955 10.708576 12.824538 0.000000 10 C 3.191119 2.945122 4.383069 10.307865 0.000000 11 C 2.483664 4.439018 5.825763 10.025288 1.556553 12 C 3.571655 2.419602 3.596771 10.384715 1.549791 13 C 4.631376 3.311416 4.125780 11.733293 1.531780 14 C 3.005312 5.365014 6.865209 10.069483 2.546771 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501058 4.152135 4.297598 12.858753 2.570172 17 C 5.440750 3.592336 4.418372 12.084935 2.544919 18 C 1.375819 5.982473 7.793479 6.859209 4.382315 19 C 6.832177 5.042019 4.744575 14.146499 3.860738 20 C 6.783100 4.579557 4.853640 13.434256 3.840023 21 C 6.065234 2.199277 1.324105 12.360282 3.507254 22 C 2.314948 6.420908 7.942946 7.768041 4.753042 23 C 7.360781 5.196078 4.986795 14.384176 4.326846 24 C 2.448970 6.709115 8.678045 5.391744 5.484659 25 C 6.430828 1.323535 1.353612 11.832519 4.039362 26 C 3.734746 7.909707 9.798997 4.832230 6.781624 27 C 2.827976 6.495337 8.631451 4.832498 5.530225 28 C 4.870162 8.771600 10.742727 3.509812 7.876575 29 C 4.212084 7.515394 9.685210 3.509885 6.823789 30 C 5.063464 8.597868 10.693256 2.592093 7.897520 31 C 6.457866 9.732467 11.845223 1.163531 9.213742 32 H 3.327938 4.925423 5.933477 10.929983 2.141521 33 H 2.999019 2.717506 4.209074 9.417880 2.165549 34 H 4.022426 3.298834 3.917536 11.047820 2.202770 35 H 2.764330 5.292280 7.051378 9.268693 2.819046 36 H 4.039501 5.460162 6.747517 11.021521 2.763134 37 H 3.252207 6.374543 7.830129 10.137906 3.497058 38 H 3.752263 1.945368 4.033809 9.614898 1.929741 39 H 5.198974 3.496369 4.752037 11.357763 2.709138 40 H 7.576607 5.867035 5.273909 15.005167 4.724270 41 H 7.518787 5.168989 5.457160 13.820711 4.711580 42 H 6.402806 3.227060 2.154165 12.972624 3.908194 43 H 3.358825 7.255787 8.682409 7.738195 5.766146 44 H 7.142326 2.102566 2.149661 12.019674 4.873399 45 H 4.093839 8.330769 10.071661 5.636197 7.082030 46 H 2.452246 5.727569 7.916752 5.653465 4.738197 47 H 5.836949 9.732969 11.645742 3.491018 8.861990 48 H 4.845887 7.643962 9.863094 3.491092 7.148428 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060946 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827977 4.486769 17 C 3.560773 3.635430 1.395885 3.611165 4.890498 18 C 3.665163 4.403769 5.861122 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851792 5.829123 20 C 4.740599 4.792197 2.440261 4.674861 6.151835 21 C 4.803709 2.523871 3.402008 5.991540 5.400925 22 C 3.912917 4.503590 6.154382 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183460 6.522001 24 C 4.924504 5.527305 6.982489 5.318030 3.578016 25 C 5.570224 3.465678 4.006427 6.469719 6.135867 26 C 6.153942 6.679938 8.288187 6.583041 4.722112 27 C 5.200572 5.762581 6.971107 5.365774 4.115720 28 C 7.344182 7.806663 9.382507 7.655691 5.970252 29 C 6.562179 7.034705 8.236529 6.632468 5.501239 30 C 7.522263 7.964031 9.362688 7.679844 6.298477 31 C 8.895428 9.286732 10.656452 8.982929 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187906 2.617942 34 H 2.745377 1.088794 2.861093 4.219335 3.076706 35 H 2.163939 4.187557 3.522363 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728876 39 H 3.745763 3.881456 2.131143 3.614356 4.907272 40 H 5.161830 5.049957 3.426965 5.636676 6.479467 41 H 5.623755 5.704731 3.426533 5.379607 7.006921 42 H 4.969324 2.862407 3.711438 6.238342 5.568107 43 H 4.949668 5.363952 7.153194 5.830697 3.498211 44 H 6.419493 4.448425 4.798488 7.183215 6.978389 45 H 6.339641 6.866911 8.569957 6.883329 4.849159 46 H 4.546825 5.147744 6.111159 4.615962 3.708904 47 H 8.285535 8.718625 10.374657 8.627662 6.868261 48 H 7.027461 7.462269 8.476171 6.967893 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620363 6.751627 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439585 4.090594 6.840089 4.147096 4.710097 22 C 6.648417 7.243113 1.373371 8.011243 8.523771 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880777 7.709655 1.467740 9.232258 9.085485 25 C 4.602658 4.080865 7.279425 5.197967 4.728865 26 C 9.106528 9.076494 2.508204 10.473301 10.449352 27 C 8.053265 7.460670 2.478545 9.350372 8.835404 28 C 10.292848 10.057035 3.777478 11.649383 11.439943 29 C 9.369541 8.619355 3.758526 10.646387 9.979760 30 C 10.413983 9.856067 4.267156 11.731383 11.230697 31 C 11.753564 11.064909 5.695692 13.054032 12.426613 32 H 2.755104 3.856806 4.315359 3.989102 4.830074 33 H 4.123331 4.468719 3.612493 5.446813 5.718654 34 H 2.909210 4.161338 4.713265 4.189207 5.156161 35 H 4.551099 3.809526 4.075133 5.572800 4.968540 36 H 3.362504 2.986333 5.339821 4.149287 3.837070 37 H 4.553007 4.616685 4.323599 5.522060 5.572668 38 H 3.982395 2.866324 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404480 1.084606 42 H 3.347721 4.591197 7.109592 3.980436 5.090116 43 H 7.567209 8.278966 2.219677 8.921791 9.548362 44 H 5.483427 4.605837 7.994868 5.958156 5.140192 45 H 9.245729 9.484182 2.740927 10.617959 10.833674 46 H 7.274383 6.487863 2.665989 8.525298 7.850746 47 H 11.234234 11.094222 4.655314 12.600593 12.476503 48 H 9.696812 8.688759 4.628169 10.915089 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711893 8.834996 0.000000 24 C 7.859886 2.536360 9.745295 0.000000 25 C 2.089800 7.649705 5.229697 8.000068 0.000000 26 C 8.956148 3.029971 11.059050 1.403609 9.169460 27 C 7.982681 3.768178 9.669791 1.403615 7.768143 28 C 10.003102 4.411596 12.148169 2.425137 10.004575 29 C 9.138489 4.951269 10.892313 2.425992 8.732549 30 C 10.088145 5.212569 12.075767 2.799652 9.808532 31 C 11.323450 6.617428 13.335112 4.228213 10.894341 32 H 4.797791 4.233791 4.856988 5.688929 5.924570 33 H 3.247336 3.775205 6.101400 4.630862 3.889929 34 H 2.645798 4.497217 5.139895 5.981274 4.132591 35 H 6.304748 4.871472 5.719500 4.864056 6.452099 36 H 5.961845 5.803190 4.323040 6.375252 6.415448 37 H 6.876157 4.697791 5.948931 5.370476 7.496867 38 H 3.671178 5.579699 5.076068 5.536362 3.129334 39 H 4.554650 7.206487 3.375042 7.309911 4.103672 40 H 4.637375 8.530622 2.164082 9.965334 5.932467 41 H 5.520209 9.390013 2.146713 9.746083 5.204378 42 H 1.080769 6.922277 4.803378 8.247404 3.149698 43 H 7.584219 1.081200 9.807876 2.945857 8.443373 44 H 3.135141 8.478650 5.778260 8.578722 1.081214 45 H 9.135261 2.738691 11.322552 2.164547 9.573067 46 H 7.324551 4.028947 8.748521 2.148134 7.000787 47 H 10.886030 5.076699 13.148449 3.409854 10.946966 48 H 9.440717 5.892826 11.027253 3.411061 8.805904 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076459 7.512715 8.386275 33 H 5.731527 4.910484 6.825346 6.149706 7.007698 34 H 7.024376 6.427533 8.244143 7.740378 8.562619 35 H 6.187671 4.660772 7.125540 5.841400 6.979684 36 H 7.661090 6.340306 8.715451 7.574330 8.680302 37 H 6.510416 5.573915 7.606958 6.818183 7.743873 38 H 6.874747 5.163497 7.721814 6.239470 7.448167 39 H 8.704010 6.881461 9.575354 7.946201 9.241389 40 H 11.149881 10.190483 12.375360 11.514540 12.545499 41 H 11.133039 9.363880 12.047861 10.426334 11.729279 42 H 9.279006 8.530604 10.407901 9.744365 10.622029 43 H 2.927629 4.311123 4.259504 5.312224 5.292654 44 H 9.750788 8.196439 10.477615 9.042346 10.155599 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322542 3.301126 0.000000 34 H 9.925549 2.578089 1.778482 0.000000 35 H 8.218951 3.061666 4.289296 4.727586 0.000000 36 H 9.955214 2.501238 4.743042 4.520136 1.775669 37 H 9.049752 2.483911 4.905943 4.855760 1.774303 38 H 8.613326 4.033232 2.566556 3.473929 3.486811 39 H 10.381137 4.310102 4.507688 4.621380 3.490813 40 H 13.895141 4.521076 6.126002 4.662600 6.452914 41 H 12.859397 5.808302 6.570003 6.159629 5.525937 42 H 11.905161 4.726804 3.641127 2.544267 6.711850 43 H 6.626686 5.172363 4.590710 5.262713 5.934189 44 H 11.147077 6.857673 4.779880 5.184206 7.047451 45 H 4.583095 6.842691 5.943362 7.047385 6.647478 46 H 4.597680 5.562936 4.412178 5.915220 3.817483 47 H 2.673675 8.957272 7.720337 9.090133 8.141645 48 H 2.673386 8.041530 6.636280 8.266497 6.066384 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821818 0.000000 39 H 3.133473 4.671952 2.394814 0.000000 40 H 4.961530 6.181013 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731747 2.501129 4.303173 42 H 6.195803 7.016034 4.496751 5.225020 4.233966 43 H 6.849209 5.674940 6.556679 8.261197 9.375898 44 H 7.091619 8.242643 3.648089 4.460369 6.723916 45 H 7.970087 6.712322 7.409547 9.223196 11.207067 46 H 5.513634 4.974554 4.242445 5.853890 9.416086 47 H 9.700359 8.515570 8.757390 10.637763 13.290267 48 H 7.821837 7.237789 6.324302 7.910282 11.839775 41 42 43 44 45 41 H 0.000000 42 H 5.989941 0.000000 43 H 10.432907 7.586888 0.000000 44 H 5.409550 4.166842 9.274841 0.000000 45 H 11.589674 9.337616 2.281347 10.236758 0.000000 46 H 8.334576 7.935110 4.777519 7.400568 4.298856 47 H 13.105028 11.246241 4.716267 11.429164 2.459481 48 H 10.351816 10.135695 6.332058 8.995365 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936885957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394289483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001278 -0.000001722 -0.000001335 2 9 0.000000846 -0.000001203 0.000001022 3 9 -0.000000676 0.000000886 0.000002663 4 8 -0.000000533 0.000000771 0.000000612 5 7 0.000000341 -0.000000457 0.000002282 6 7 0.000000091 -0.000000216 -0.000001390 7 7 -0.000000182 0.000000215 0.000002677 8 7 0.000000240 -0.000000509 0.000004044 9 7 -0.000000783 0.000001206 -0.000003385 10 6 -0.000000089 0.000000088 0.000000546 11 6 0.000000198 -0.000000292 -0.000000620 12 6 0.000000496 -0.000000760 0.000001193 13 6 -0.000000191 0.000000245 0.000001181 14 6 -0.000000391 0.000000598 -0.000001233 15 6 0.000000451 -0.000000570 -0.000001212 16 6 0.000000279 -0.000000344 0.000001313 17 6 -0.000000802 0.000001117 0.000001476 18 6 0.000000598 -0.000000659 -0.000001790 19 6 0.000000042 -0.000000179 0.000001802 20 6 -0.000000980 0.000001343 0.000001991 21 6 0.000000552 -0.000000918 0.000003197 22 6 0.000001112 -0.000001567 -0.000001942 23 6 -0.000000504 0.000000667 0.000002228 24 6 0.000000191 -0.000000299 -0.000002195 25 6 -0.000000111 0.000000181 0.000003675 26 6 0.000000584 -0.000000743 -0.000002792 27 6 -0.000000345 0.000000548 -0.000001871 28 6 0.000000344 -0.000000318 -0.000003215 29 6 -0.000000572 0.000000961 -0.000002182 30 6 -0.000000259 0.000000480 -0.000002788 31 6 -0.000000732 0.000000864 -0.000003057 32 1 0.000000518 -0.000000732 -0.000000570 33 1 0.000000563 -0.000000812 0.000000871 34 1 0.000000946 -0.000001329 0.000001116 35 1 -0.000000737 0.000001066 -0.000001313 36 1 -0.000000585 0.000000835 -0.000000894 37 1 -0.000000217 0.000000350 -0.000002081 38 1 -0.000000611 0.000000812 0.000001278 39 1 -0.000001176 0.000001617 0.000001323 40 1 0.000000459 -0.000000680 0.000001985 41 1 -0.000001451 0.000002003 0.000002272 42 1 0.000001025 -0.000001529 0.000003088 43 1 0.000001518 -0.000002116 -0.000002201 44 1 -0.000000588 0.000000726 0.000004222 45 1 0.000001068 -0.000001421 -0.000003021 46 1 -0.000000651 0.000000922 -0.000001445 47 1 0.000000561 -0.000000738 -0.000003561 48 1 -0.000001135 0.000001611 -0.000001963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000027 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 2.14D-11 DEPred=-3.06D-12 R=-6.99D+00 Trust test=-6.99D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.94512242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32256 0.67744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 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-0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13171 -0.00000 -0.00000 0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 -0.00000 -0.00000 0.02247 D103 0.00784 0.00000 -0.00000 0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.506498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633132 2.627136 2 9 0 -3.562613 -1.017877 1.751506 3 9 0 -6.953659 -0.906175 -1.480691 4 8 0 -0.769905 0.275546 -1.203636 5 7 0 -2.138736 1.986179 0.763985 6 7 0 1.556312 -1.068448 0.257636 7 7 0 -1.855248 2.696680 -0.349377 8 7 0 -3.726369 3.486135 0.631531 9 7 0 8.613563 0.928121 -1.745823 10 6 0 -1.497813 -0.216169 -0.101793 11 6 0 -0.873095 -1.582568 0.305070 12 6 0 -1.381768 0.793726 1.068035 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802282 -2.536254 -0.888867 15 6 0 0.489296 -1.406009 0.914281 16 6 0 -3.934333 -0.803302 0.467793 17 6 0 -3.417793 -0.208304 -1.772192 18 6 0 2.655888 -0.964241 1.077972 19 6 0 -5.274496 -0.973788 0.158923 20 6 0 -4.752361 -0.368213 -2.134175 21 6 0 -3.260861 2.458884 1.325295 22 6 0 2.411824 -1.233738 2.402341 23 6 0 -5.660375 -0.748563 -1.155940 24 6 0 3.943019 -0.572129 0.491625 25 6 0 -2.836135 3.584627 -0.383381 26 6 0 5.139553 -0.645143 1.221758 27 6 0 3.982841 -0.109131 -0.832830 28 6 0 6.342447 -0.258836 0.652499 29 6 0 5.180355 0.278335 -1.413932 30 6 0 6.367808 0.206446 -0.671246 31 6 0 7.605528 0.604020 -1.263507 32 1 0 -1.531107 -2.008904 1.069149 33 1 0 -0.331247 1.063726 1.198436 34 1 0 -1.765287 0.383515 2.000833 35 1 0 -0.133753 -2.135254 -1.652108 36 1 0 -1.794011 -2.674822 -1.327437 37 1 0 -0.424518 -3.511297 -0.570391 38 1 0 -0.985362 1.225213 -1.278107 39 1 0 -2.686368 0.082949 -2.517843 40 1 0 -5.988726 -1.269213 0.918755 41 1 0 -5.088826 -0.202979 -3.151947 42 1 0 -3.686937 2.036011 2.224016 43 1 0 3.095116 -1.209388 3.239904 44 1 0 -2.900643 4.328056 -1.165798 45 1 0 5.137213 -1.017698 2.241092 46 1 0 3.057365 -0.055756 -1.396086 47 1 0 7.264103 -0.319649 1.222212 48 1 0 5.203990 0.638272 -2.437576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545749 4.266735 6.301749 0.000000 5 N 4.998356 3.467993 6.048782 2.944740 0.000000 6 N 2.562173 5.332692 8.687216 3.058255 4.820842 7 N 5.869887 4.596383 6.344622 2.787403 1.350834 8 N 7.094544 4.644060 5.845449 4.734596 2.188148 9 N 9.345254 12.817078 15.677160 9.421746 11.091914 10 C 3.815818 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593759 2.916355 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110531 6.391154 2.829549 4.997042 15 C 1.749197 4.155666 7.834749 2.983083 4.293725 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255100 9.944522 4.298705 5.638439 19 C 6.554622 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883942 3.515761 5.730091 4.167411 1.340777 22 C 1.712540 6.013658 10.143841 5.040279 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623680 11.078773 5.079775 6.603549 25 C 7.016623 5.125286 6.190751 3.986494 2.087547 26 C 4.702805 8.726239 12.394238 6.453828 7.752864 27 C 4.966828 8.027359 10.984627 4.782684 6.664372 28 C 6.077176 9.994707 13.481690 7.369963 8.773995 29 C 6.285540 9.388272 12.191875 5.953976 7.824906 30 C 6.759532 10.294754 13.392334 7.157874 8.808441 31 C 8.184086 11.681105 14.638913 8.382085 10.048471 32 H 2.797449 2.361093 6.092763 3.311147 4.052533 33 H 3.241739 3.883386 7.410436 2.565852 2.075255 34 H 3.293180 2.292694 6.379931 3.357240 2.058589 35 H 4.400680 4.958850 6.931892 2.533332 5.181088 36 H 4.822415 3.918330 5.456515 3.125507 5.120333 37 H 3.893445 4.632061 7.088369 3.854928 5.911120 38 H 5.145237 4.566424 6.340696 0.976644 2.465661 39 H 6.426917 4.495215 4.501535 2.331751 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780651 3.092726 5.749155 4.832920 2.128638 43 H 2.449417 6.824761 11.106477 6.073588 6.613247 44 H 7.958344 6.125999 6.627463 4.578680 3.128731 45 H 4.435367 8.713592 12.651217 6.959359 8.009030 46 H 4.893290 7.393046 10.047436 3.846401 5.986224 47 H 6.780830 10.862111 14.484283 8.413339 9.692275 48 H 7.109436 9.856194 12.292655 6.110777 8.122960 6 7 8 9 10 6 N 0.000000 7 N 5.116971 0.000000 8 N 6.985038 2.255330 0.000000 9 N 7.602955 10.708588 12.824554 0.000000 10 C 3.191120 2.945122 4.383068 10.307869 0.000000 11 C 2.483664 4.439018 5.825762 10.025288 1.556553 12 C 3.571660 2.419601 3.596771 10.384724 1.549791 13 C 4.631377 3.311416 4.125778 11.733296 1.531780 14 C 3.005310 5.365015 6.865207 10.069479 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501059 4.152136 4.297596 12.858756 2.570172 17 C 5.440751 3.592336 4.418369 12.084936 2.544919 18 C 1.375819 5.982476 7.793483 6.859209 4.382316 19 C 6.832178 5.042020 4.744573 14.146502 3.860738 20 C 6.783100 4.579557 4.853637 13.434256 3.840023 21 C 6.065239 2.199277 1.324105 12.360297 3.507253 22 C 2.314948 6.420907 7.942946 7.768042 4.753041 23 C 7.360781 5.196079 4.986792 14.384177 4.326846 24 C 2.448970 6.709120 8.678053 5.391744 5.484661 25 C 6.430832 1.323535 1.353612 11.832533 4.039362 26 C 3.734747 7.909708 9.799000 4.832230 6.781625 27 C 2.827976 6.495351 8.631467 4.832498 5.530229 28 C 4.870162 8.771604 10.742733 3.509812 7.876576 29 C 4.212084 7.515409 9.685228 3.509885 6.823794 30 C 5.063464 8.597878 10.693269 2.592093 7.897523 31 C 6.457866 9.732479 11.845238 1.163531 9.213745 32 H 3.327937 4.925423 5.933476 10.929982 2.141521 33 H 2.999025 2.717506 4.209074 9.417891 2.165549 34 H 4.022431 3.298834 3.917536 11.047830 2.202771 35 H 2.764329 5.292280 7.051377 9.268689 2.819046 36 H 4.039500 5.460163 6.747515 11.021517 2.763134 37 H 3.252203 6.374543 7.830127 10.137898 3.497058 38 H 3.752265 1.945368 4.033808 9.614904 1.929741 39 H 5.198974 3.496368 4.752034 11.357763 2.709138 40 H 7.576608 5.867036 5.273907 15.005169 4.724270 41 H 7.518787 5.168989 5.457156 13.820710 4.711580 42 H 6.402810 3.227060 2.154165 12.972638 3.908192 43 H 3.358825 7.255785 8.682409 7.738196 5.766145 44 H 7.142330 2.102566 2.149661 12.019689 4.873399 45 H 4.093840 8.330765 10.071658 5.636196 7.082029 46 H 2.452244 5.727589 7.916772 5.653465 4.738204 47 H 5.836950 9.732969 11.645745 3.491018 8.861990 48 H 4.845886 7.643982 9.863116 3.491092 7.148434 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560773 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403772 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851790 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803709 2.523871 3.402007 5.991538 5.400926 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183458 6.522002 24 C 4.924504 5.527310 6.982490 5.318028 3.578016 25 C 5.570224 3.465678 4.006426 6.469719 6.135867 26 C 6.153943 6.679940 8.288188 6.583042 4.722113 27 C 5.200571 5.762592 6.971110 5.365768 4.115719 28 C 7.344182 7.806667 9.382508 7.655690 5.970252 29 C 6.562178 7.034717 8.236532 6.632462 5.501239 30 C 7.522263 7.964039 9.362690 7.679841 6.298477 31 C 8.895428 9.286741 10.656454 8.982925 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088794 2.861093 4.219336 3.076708 35 H 2.163939 4.187558 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636674 6.479468 41 H 5.623755 5.704730 3.426533 5.379606 7.006921 42 H 4.969323 2.862406 3.711435 6.238340 5.568108 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798487 7.183214 6.978389 45 H 6.339642 6.866909 8.569956 6.883332 4.849160 46 H 4.546824 5.147758 6.111163 4.615952 3.708903 47 H 8.285536 8.718627 10.374657 8.627662 6.868261 48 H 7.027460 7.462284 8.476175 6.967885 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439583 4.090592 6.840093 4.147095 4.710094 22 C 6.648418 7.243112 1.373371 8.011244 8.523771 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880779 7.709655 1.467740 9.232259 9.085485 25 C 4.602658 4.080863 7.279428 5.197966 4.728863 26 C 9.106529 9.076493 2.508205 10.473302 10.449351 27 C 8.053268 7.460671 2.478545 9.350374 8.835405 28 C 10.292850 10.057035 3.777478 11.649384 11.439942 29 C 9.369544 8.619357 3.758526 10.646389 9.979761 30 C 10.413986 9.856068 4.267157 11.731385 11.230697 31 C 11.753567 11.064910 5.695692 13.054034 12.426613 32 H 2.755104 3.856807 4.315359 3.989103 4.830075 33 H 4.123331 4.468719 3.612498 5.446813 5.718653 34 H 2.909210 4.161338 4.713269 4.189207 5.156161 35 H 4.551097 3.809524 4.075132 5.572798 4.968537 36 H 3.362501 2.986333 5.339820 4.149284 3.837070 37 H 4.553006 4.616685 4.323597 5.522059 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347719 4.591194 7.109596 3.980433 5.090113 43 H 7.567209 8.278965 2.219678 8.921792 9.548361 44 H 5.483427 4.605835 7.994871 5.958156 5.140191 45 H 9.245729 9.484181 2.740927 10.617959 10.833673 46 H 7.274387 6.487866 2.665989 8.525301 7.850747 47 H 11.234235 11.094221 4.655314 12.600594 12.476502 48 H 9.696816 8.688761 4.628169 10.915091 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711891 8.834996 0.000000 24 C 7.859893 2.536360 9.745295 0.000000 25 C 2.089800 7.649704 5.229696 8.000074 0.000000 26 C 8.956151 3.029971 11.059050 1.403609 9.169461 27 C 7.982695 3.768179 9.669793 1.403615 7.768158 28 C 10.003108 4.411596 12.148170 2.425137 10.004580 29 C 9.138505 4.951270 10.892314 2.425992 8.732566 30 C 10.088157 5.212569 12.075767 2.799652 9.808544 31 C 11.323463 6.617428 13.335113 4.228213 10.894354 32 H 4.797790 4.233791 4.856988 5.688929 5.924570 33 H 3.247337 3.775205 6.101400 4.630869 3.889929 34 H 2.645799 4.497218 5.139896 5.981280 4.132591 35 H 6.304747 4.871473 5.719497 4.864054 6.452098 36 H 5.961843 5.803191 4.323038 6.375251 6.415447 37 H 6.876156 4.697792 5.948930 5.370472 7.496866 38 H 3.671177 5.579696 5.076068 5.536364 3.129334 39 H 4.554648 7.206486 3.375042 7.309911 4.103670 40 H 4.637374 8.530623 2.164082 9.965336 5.932467 41 H 5.520206 9.390013 2.146713 9.746082 5.204376 42 H 1.080769 6.922279 4.803375 8.247412 3.149698 43 H 7.584220 1.081200 9.807876 2.945857 8.443371 44 H 3.135141 8.478649 5.778259 8.578728 1.081214 45 H 9.135259 2.738690 11.322552 2.164548 9.573063 46 H 7.324569 4.028947 8.748523 2.148134 7.000808 47 H 10.886034 5.076699 13.148449 3.409854 10.946968 48 H 9.440738 5.892827 11.027254 3.411061 8.805926 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512714 8.386275 33 H 5.731529 4.910498 6.825350 6.149720 7.007708 34 H 7.024379 6.427543 8.244147 7.740388 8.562627 35 H 6.187673 4.660765 7.125540 5.841394 6.979681 36 H 7.661090 6.340301 8.715451 7.574325 8.680299 37 H 6.510417 5.573905 7.606956 6.818172 7.743867 38 H 6.874746 5.163505 7.721815 6.239478 7.448172 39 H 8.704009 6.881462 9.575353 7.946202 9.241389 40 H 11.149882 10.190485 12.375362 11.514543 12.545501 41 H 11.133038 9.363880 12.047860 10.426334 11.729278 42 H 9.279010 8.530618 10.407907 9.744381 10.622041 43 H 2.927629 4.311124 4.259504 5.312225 5.292655 44 H 9.750789 8.196454 10.477619 9.042364 10.155611 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322553 3.301126 0.000000 34 H 9.925558 2.578089 1.778482 0.000000 35 H 8.218948 3.061666 4.289298 4.727586 0.000000 36 H 9.955211 2.501238 4.743043 4.520136 1.775669 37 H 9.049745 2.483911 4.905943 4.855760 1.774303 38 H 8.613332 4.033232 2.566556 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621380 3.490812 40 H 13.895143 4.521076 6.126002 4.662601 6.452912 41 H 12.859396 5.808303 6.570002 6.159629 5.525934 42 H 11.905175 4.726802 3.641128 2.544267 6.711848 43 H 6.626687 5.172363 4.590709 5.262713 5.934190 44 H 11.147090 6.857673 4.779880 5.184206 7.047450 45 H 4.583095 6.842692 5.943359 7.047384 6.647483 46 H 4.597680 5.562935 4.412197 5.915234 3.817472 47 H 2.673675 8.957272 7.720339 9.090135 8.141647 48 H 2.673386 8.041529 6.636297 8.266510 6.066375 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133475 4.671952 2.394814 0.000000 40 H 4.961527 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731747 2.501129 4.303173 42 H 6.195800 7.016032 4.496751 5.225018 4.233963 43 H 6.849210 5.674941 6.556677 8.261195 9.375900 44 H 7.091619 8.242643 3.648089 4.460367 6.723916 45 H 7.970090 6.712327 7.409544 9.223194 11.207068 46 H 5.513626 4.974540 4.242458 5.853892 9.416089 47 H 9.700360 8.515570 8.757389 10.637762 13.290268 48 H 7.821830 7.237776 6.324314 7.910283 11.839778 41 42 43 44 45 41 H 0.000000 42 H 5.989937 0.000000 43 H 10.432906 7.586890 0.000000 44 H 5.409548 4.166842 9.274839 0.000000 45 H 11.589673 9.337616 2.281345 10.236754 0.000000 46 H 8.334576 7.935128 4.777520 7.400589 4.298856 47 H 13.105027 11.246245 4.716266 11.429165 2.459481 48 H 10.351816 10.135714 6.332059 8.995388 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935897385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393300858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2394 720. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001270 -0.000001729 -0.000001380 2 9 0.000000834 -0.000001194 0.000001009 3 9 -0.000000686 0.000000888 0.000002668 4 8 -0.000000539 0.000000751 0.000000577 5 7 0.000000332 -0.000000508 0.000002323 6 7 0.000000079 -0.000000187 -0.000001419 7 7 -0.000000190 0.000000205 0.000002653 8 7 0.000000274 -0.000000481 0.000004050 9 7 -0.000000709 0.000001245 -0.000003423 10 6 -0.000000072 0.000000054 0.000000584 11 6 0.000000189 -0.000000246 -0.000000623 12 6 0.000000500 -0.000000750 0.000001206 13 6 -0.000000206 0.000000251 0.000001148 14 6 -0.000000382 0.000000585 -0.000001253 15 6 0.000000445 -0.000000596 -0.000001155 16 6 0.000000272 -0.000000350 0.000001335 17 6 -0.000000804 0.000001108 0.000001489 18 6 0.000000547 -0.000000693 -0.000001786 19 6 0.000000067 -0.000000172 0.000001829 20 6 -0.000000974 0.000001340 0.000001988 21 6 0.000000584 -0.000000917 0.000003181 22 6 0.000001118 -0.000001576 -0.000001892 23 6 -0.000000508 0.000000678 0.000002209 24 6 0.000000208 -0.000000299 -0.000002195 25 6 -0.000000169 0.000000196 0.000003683 26 6 0.000000699 -0.000000753 -0.000002767 27 6 -0.000000317 0.000000606 -0.000001987 28 6 0.000000356 -0.000000261 -0.000003408 29 6 -0.000000375 0.000000967 -0.000002060 30 6 -0.000000120 0.000000546 -0.000002876 31 6 -0.000001141 0.000000718 -0.000002857 32 1 0.000000525 -0.000000732 -0.000000569 33 1 0.000000560 -0.000000806 0.000000876 34 1 0.000000946 -0.000001329 0.000001093 35 1 -0.000000741 0.000001063 -0.000001306 36 1 -0.000000582 0.000000837 -0.000000890 37 1 -0.000000218 0.000000349 -0.000002076 38 1 -0.000000604 0.000000824 0.000001283 39 1 -0.000001167 0.000001606 0.000001324 40 1 0.000000452 -0.000000674 0.000001987 41 1 -0.000001456 0.000001999 0.000002262 42 1 0.000001031 -0.000001510 0.000003082 43 1 0.000001532 -0.000002111 -0.000002202 44 1 -0.000000583 0.000000721 0.000004215 45 1 0.000001052 -0.000001453 -0.000003013 46 1 -0.000000674 0.000000934 -0.000001433 47 1 0.000000519 -0.000000764 -0.000003558 48 1 -0.000001175 0.000001622 -0.000001929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000044 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= -1.18D-11 DEPred=-4.51D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.33784946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90960 -0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 -0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 -0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 -0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00614 -0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01167 0.00000 0.00000 0.00000 0.00000 -1.01167 D11 1.06826 -0.00000 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0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.498164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633162 2.627133 2 9 0 -3.562609 -1.017859 1.751515 3 9 0 -6.953669 -0.906164 -1.480666 4 8 0 -0.769907 0.275521 -1.203653 5 7 0 -2.138715 1.986179 0.763962 6 7 0 1.556306 -1.068454 0.257637 7 7 0 -1.855230 2.696668 -0.349408 8 7 0 -3.726333 3.486153 0.631511 9 7 0 8.613545 0.928178 -1.745801 10 6 0 -1.497811 -0.216180 -0.101802 11 6 0 -0.873099 -1.582579 0.305071 12 6 0 -1.381754 0.793723 1.068018 13 6 0 -2.971746 -0.418650 -0.466322 14 6 0 -0.802290 -2.536274 -0.888860 15 6 0 0.489292 -1.406023 0.914281 16 6 0 -3.934333 -0.803293 0.467803 17 6 0 -3.417800 -0.208320 -1.772191 18 6 0 2.655883 -0.964254 1.077973 19 6 0 -5.274499 -0.973773 0.158940 20 6 0 -4.752371 -0.368223 -2.134166 21 6 0 -3.260829 2.458902 1.325279 22 6 0 2.411822 -1.233764 2.402340 23 6 0 -5.660383 -0.748557 -1.155923 24 6 0 3.943012 -0.572129 0.491629 25 6 0 -2.836108 3.584626 -0.383411 26 6 0 5.139551 -0.645178 1.221749 27 6 0 3.982826 -0.109084 -0.832811 28 6 0 6.342443 -0.258856 0.652495 29 6 0 5.180338 0.278397 -1.413907 30 6 0 6.367796 0.206475 -0.671233 31 6 0 7.605512 0.604063 -1.263489 32 1 0 -1.531113 -2.008907 1.069152 33 1 0 -0.331231 1.063717 1.198412 34 1 0 -1.765272 0.383522 2.000820 35 1 0 -0.133757 -2.135282 -1.652102 36 1 0 -1.794020 -2.674838 -1.327431 37 1 0 -0.424533 -3.511317 -0.570377 38 1 0 -0.985358 1.225188 -1.278130 39 1 0 -2.686376 0.082921 -2.517848 40 1 0 -5.988727 -1.269186 0.918779 41 1 0 -5.088839 -0.202996 -3.151938 42 1 0 -3.686902 2.036042 2.224008 43 1 0 3.095116 -1.209418 3.239901 44 1 0 -2.900615 4.328048 -1.165834 45 1 0 5.137217 -1.017773 2.241069 46 1 0 3.057346 -0.055683 -1.396058 47 1 0 7.264103 -0.319697 1.222199 48 1 0 5.203967 0.638371 -2.437538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770987 4.686018 0.000000 4 O 4.545763 4.266736 6.301748 0.000000 5 N 4.998373 3.467993 6.048783 2.944741 0.000000 6 N 2.562173 5.332684 8.687215 3.058252 4.820823 7 N 5.869907 4.596382 6.344621 2.787403 1.350834 8 N 7.094559 4.644065 5.845463 4.734600 2.188148 9 N 9.345251 12.817059 15.677157 9.421733 11.091861 10 C 3.815827 2.888055 5.669544 1.409145 2.451671 11 C 2.840292 3.105571 6.373360 2.395711 3.814237 12 C 3.593775 2.916355 6.358588 2.409020 1.444781 13 C 4.998348 2.372124 4.137907 2.423556 2.826790 14 C 3.952725 4.110538 6.391162 2.829546 4.997043 15 C 1.749196 4.155662 7.834749 2.983088 4.293722 16 C 5.234937 1.353564 3.594927 3.737806 3.330631 17 C 6.233205 3.618401 3.615846 2.751122 3.589422 18 C 2.536747 6.255092 9.944521 4.298708 5.638424 19 C 6.554621 2.338548 2.347869 4.869163 4.354366 20 C 7.394292 4.115347 2.358422 4.140082 4.557802 21 C 5.883956 3.515767 5.730101 4.167415 1.340777 22 C 1.712541 6.013652 10.143840 5.040290 5.810311 23 C 7.505851 3.595327 1.342716 4.996776 4.854573 24 C 3.975753 7.623669 11.078772 5.079773 6.603523 25 C 7.016641 5.125288 6.190757 3.986497 2.087547 26 C 4.702805 8.726232 12.394238 6.453833 7.752856 27 C 4.966827 8.027340 10.984624 4.782668 6.664314 28 C 6.077176 9.994697 13.481690 7.369963 8.773976 29 C 6.285539 9.388253 12.191873 5.953959 7.824843 30 C 6.759530 10.294738 13.392332 7.157865 8.808397 31 C 8.184083 11.681087 14.638911 8.382074 10.048422 32 H 2.797446 2.361095 6.092760 3.311146 4.052535 33 H 3.241759 3.883386 7.410437 2.565854 2.075255 34 H 3.293192 2.292693 6.379929 3.357240 2.058588 35 H 4.400672 4.958857 6.931906 2.533331 5.181088 36 H 4.822408 3.918341 5.456526 3.125499 5.120335 37 H 3.893430 4.632065 7.088375 3.854927 5.911120 38 H 5.145254 4.566424 6.340695 0.976645 2.465661 39 H 6.426923 4.495215 4.501535 2.331750 3.833093 40 H 6.972795 2.577337 2.611558 5.841825 5.044201 41 H 8.347001 5.199734 2.600997 4.762140 5.369358 42 H 5.780662 3.092735 5.749170 4.832924 2.128638 43 H 2.449418 6.824755 11.106476 6.073600 6.613253 44 H 7.958363 6.126001 6.627469 4.578682 3.128731 45 H 4.435367 8.713589 12.651217 6.959370 8.009043 46 H 4.893289 7.393024 10.047433 3.846373 5.986146 47 H 6.780830 10.862103 14.484283 8.413344 9.692267 48 H 7.109435 9.856171 12.292652 6.110753 8.122880 6 7 8 9 10 6 N 0.000000 7 N 5.116954 0.000000 8 N 6.985019 2.255330 0.000000 9 N 7.602955 10.708535 12.824485 0.000000 10 C 3.191113 2.945121 4.383073 10.307852 0.000000 11 C 2.483664 4.439018 5.825766 10.025288 1.556553 12 C 3.571641 2.419602 3.596771 10.384684 1.549791 13 C 4.631373 3.311416 4.125787 11.733285 1.531780 14 C 3.005317 5.365013 6.865215 10.069495 2.546772 15 C 1.297557 4.891397 6.464119 8.861604 2.529176 16 C 5.501054 4.152135 4.297605 12.858743 2.570172 17 C 5.440750 3.592337 4.418382 12.084932 2.544919 18 C 1.375819 5.982466 7.793467 6.859208 4.382312 19 C 6.832174 5.042019 4.744584 14.146491 3.860739 20 C 6.783100 4.579557 4.853652 13.434254 3.840023 21 C 6.065219 2.199277 1.324105 12.360235 3.507258 22 C 2.314948 6.420915 7.942947 7.768039 4.753045 23 C 7.360780 5.196078 4.986806 14.384172 4.326846 24 C 2.448970 6.709097 8.678022 5.391743 5.484653 25 C 6.430816 1.323535 1.353611 11.832471 4.039365 26 C 3.734745 7.909705 9.798988 4.832229 6.781623 27 C 2.827979 6.495292 8.631402 4.832496 5.530210 28 C 4.870161 8.771589 10.742708 3.509811 7.876571 29 C 4.212086 7.515345 9.685154 3.509883 6.823775 30 C 5.063464 8.597836 10.693215 2.592092 7.897510 31 C 6.457866 9.732430 11.845175 1.163531 9.213730 32 H 3.327938 4.925424 5.933482 10.929983 2.141521 33 H 2.999001 2.717508 4.209073 9.417843 2.165549 34 H 4.022412 3.298834 3.917536 11.047790 2.202770 35 H 2.764334 5.292279 7.051384 9.268704 2.819047 36 H 4.039504 5.460160 6.747525 11.021531 2.763133 37 H 3.252217 6.374542 7.830134 10.137928 3.497058 38 H 3.752257 1.945367 4.033811 9.614878 1.929741 39 H 5.198974 3.496370 4.752047 11.357761 2.709137 40 H 7.576604 5.867034 5.273917 15.005157 4.724270 41 H 7.518789 5.168990 5.457173 13.820713 4.711580 42 H 6.402791 3.227060 2.154164 12.972576 3.908198 43 H 3.358825 7.255796 8.682411 7.738191 5.766150 44 H 7.142314 2.102566 2.149661 12.019624 4.873401 45 H 4.093836 8.330784 10.071670 5.636196 7.082033 46 H 2.452250 5.727506 7.916687 5.653463 4.738177 47 H 5.836948 9.732967 11.645732 3.491018 8.861988 48 H 4.845890 7.643895 9.863020 3.491090 7.148409 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060949 0.000000 15 C 1.502804 2.891942 3.854835 2.489372 0.000000 16 C 3.163055 3.070240 1.395390 3.827982 4.486767 17 C 3.560773 3.635430 1.395885 3.611168 4.890500 18 C 3.665163 4.403759 5.861121 4.277691 2.217222 19 C 4.445708 4.370804 2.449854 4.851798 5.829122 20 C 4.740600 4.792198 2.440261 4.674866 6.151836 21 C 4.803712 2.523871 3.402015 5.991545 5.400923 22 C 3.912917 4.503592 6.154383 4.781114 2.437235 23 C 5.074266 5.062727 2.795202 5.183466 6.522001 24 C 4.924504 5.527288 6.982485 5.318036 3.578016 25 C 5.570226 3.465678 4.006431 6.469722 6.135867 26 C 6.153941 6.679932 8.288187 6.583039 4.722111 27 C 5.200574 5.762545 6.971098 5.365792 4.115721 28 C 7.344181 7.806651 9.382505 7.655692 5.970251 29 C 6.562181 7.034668 8.236520 6.632487 5.501240 30 C 7.522263 7.964005 9.362681 7.679854 6.298477 31 C 8.895428 9.286703 10.656444 8.982939 7.708678 32 H 1.094787 2.806608 2.638564 2.154788 2.114117 33 H 2.845095 1.092474 3.455585 4.187904 2.617938 34 H 2.745376 1.088793 2.861091 4.219335 3.076702 35 H 2.163939 4.187555 3.522369 1.090994 2.739769 36 H 2.169375 4.235452 2.686808 1.093194 3.442191 37 H 2.165098 4.704676 4.007956 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785980 3.728878 39 H 3.745762 3.881457 2.131142 3.614355 4.907273 40 H 5.161831 5.049957 3.426965 5.636683 6.479465 41 H 5.623756 5.704731 3.426533 5.379611 7.006923 42 H 4.969328 2.862407 3.711446 6.238350 5.568104 43 H 4.949668 5.363956 7.153196 5.830694 3.498211 44 H 6.419494 4.448425 4.798492 7.183217 6.978390 45 H 6.339637 6.866917 8.569959 6.883317 4.849156 46 H 4.546829 5.147696 6.111146 4.615991 3.708906 47 H 8.285533 8.718619 10.374656 8.627658 6.868259 48 H 7.027464 7.462223 8.476158 6.967919 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620359 6.751628 0.000000 19 C 1.385823 2.786129 7.983462 0.000000 20 C 2.762013 1.392004 8.096624 2.428507 0.000000 21 C 3.439591 4.090603 6.840076 4.147104 4.710106 22 C 6.648415 7.243116 1.373371 8.011240 8.523773 23 C 2.370386 2.387639 8.613773 1.388702 1.387840 24 C 7.880772 7.709655 1.467741 9.232254 9.085486 25 C 4.602661 4.080871 7.279417 5.197970 4.728871 26 C 9.106525 9.076496 2.508204 10.473298 10.449354 27 C 8.053255 7.460666 2.478545 9.350365 8.835403 28 C 10.292844 10.057037 3.777478 11.649379 11.439945 29 C 9.369530 8.619352 3.758526 10.646379 9.979759 30 C 10.413975 9.856066 4.267156 11.731376 11.230697 31 C 11.753554 11.064906 5.695690 13.054025 12.426612 32 H 2.755102 3.856803 4.315358 3.989101 4.830071 33 H 4.123331 4.468721 3.612481 5.446813 5.718655 34 H 2.909208 4.161337 4.713253 4.189205 5.156160 35 H 4.551106 3.809533 4.075133 5.572809 4.968549 36 H 3.362512 2.986333 5.339822 4.149296 3.837074 37 H 4.553010 4.616686 4.323604 5.522065 5.572670 38 H 3.982394 2.866323 4.858345 5.029645 4.178773 39 H 3.355127 1.084346 6.524280 3.870423 2.149204 40 H 2.154292 3.869938 8.651451 1.083857 3.414789 41 H 3.846526 2.167050 8.857335 3.404480 1.084606 42 H 3.347731 4.591207 7.109577 3.980447 5.090128 43 H 7.567207 8.278969 2.219677 8.921788 9.548365 44 H 5.483430 4.605842 7.994861 5.958159 5.140198 45 H 9.245728 9.484186 2.740926 10.617958 10.833677 46 H 7.274371 6.487857 2.665989 8.525289 7.850743 47 H 11.234231 11.094224 4.655314 12.600590 12.476505 48 H 9.696799 8.688753 4.628169 10.915079 10.011690 21 22 23 24 25 21 C 0.000000 22 C 6.853817 0.000000 23 C 4.711901 8.834996 0.000000 24 C 7.859863 2.536359 9.745293 0.000000 25 C 2.089800 7.649710 5.229701 8.000048 0.000000 26 C 8.956138 3.029972 11.059050 1.403609 9.169455 27 C 7.982634 3.768177 9.669788 1.403615 7.768095 28 C 10.003083 4.411596 12.148169 2.425136 10.004561 29 C 9.138437 4.951267 10.892310 2.425992 8.732495 30 C 10.088107 5.212567 12.075764 2.799651 9.808495 31 C 11.323406 6.617425 13.335108 4.228212 10.894298 32 H 4.797795 4.233790 4.856985 5.688929 5.924573 33 H 3.247335 3.775209 6.101401 4.630841 3.889930 34 H 2.645798 4.497216 5.139894 5.981257 4.132591 35 H 6.304753 4.871469 5.719509 4.864060 6.452102 36 H 5.961853 5.803188 4.323047 6.375257 6.415451 37 H 6.876161 4.697787 5.948935 5.370487 7.496869 38 H 3.671179 5.579708 5.076067 5.536355 3.129335 39 H 4.554657 7.206492 3.375042 7.309913 4.103678 40 H 4.637382 8.530618 2.164082 9.965329 5.932470 41 H 5.520218 9.390017 2.146713 9.746085 5.204385 42 H 1.080769 6.922273 4.803390 8.247380 3.149698 43 H 7.584220 1.081200 9.807875 2.945856 8.443380 44 H 3.135141 8.478656 5.778264 8.578704 1.081214 45 H 9.135268 2.738693 11.322552 2.164547 9.573081 46 H 7.324490 4.028945 8.748516 2.148134 7.000722 47 H 10.886020 5.076700 13.148449 3.409853 10.946962 48 H 9.440651 5.892824 11.027248 3.411061 8.805831 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411903 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717246 2.451727 2.451562 1.428561 32 H 6.810346 6.134356 8.076458 7.512717 8.386276 33 H 5.731520 4.910439 6.825331 6.149661 7.007667 34 H 7.024369 6.427500 8.244130 7.740343 8.562593 35 H 6.187667 4.660791 7.125539 5.841420 6.979693 36 H 7.661087 6.340322 8.715452 7.574347 8.680310 37 H 6.510415 5.573946 7.606963 6.818215 7.743893 38 H 6.874750 5.163472 7.721812 6.239444 7.448153 39 H 8.704014 6.881459 9.575357 7.946199 9.241390 40 H 11.149877 10.190474 12.375356 11.514532 12.545492 41 H 11.133043 9.363882 12.047865 10.426336 11.729282 42 H 9.278994 8.530558 10.407880 9.744315 10.621990 43 H 2.927630 4.311119 4.259504 5.312220 5.292651 44 H 9.750785 8.196390 10.477602 9.042290 10.155562 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322507 3.301128 0.000000 34 H 9.925520 2.578091 1.778482 0.000000 35 H 8.218961 3.061666 4.289292 4.727584 0.000000 36 H 9.955224 2.501239 4.743040 4.520138 1.775669 37 H 9.049773 2.483910 4.905940 4.855759 1.774303 38 H 8.613308 4.033232 2.566558 3.473929 3.486810 39 H 10.381136 4.310098 4.507689 4.621379 3.490817 40 H 13.895132 4.521075 6.126002 4.662599 6.452923 41 H 12.859399 5.808299 6.570004 6.159628 5.525946 42 H 11.905117 4.726810 3.641125 2.544267 6.711856 43 H 6.626682 5.172363 4.590716 5.262714 5.934185 44 H 11.147032 6.857675 4.779881 5.184206 7.047454 45 H 4.583094 6.842687 5.943370 7.047390 6.647464 46 H 4.597679 5.562940 4.412118 5.915178 3.817517 47 H 2.673674 8.957270 7.720330 9.090126 8.141640 48 H 2.673385 8.041534 6.636224 8.266454 6.066413 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983286 4.821817 0.000000 39 H 3.133469 4.671951 2.394814 0.000000 40 H 4.961541 6.181018 6.006830 4.954202 0.000000 41 H 4.504960 6.274169 4.731746 2.501129 4.303173 42 H 6.195815 7.016040 4.496753 5.225029 4.233976 43 H 6.849207 5.674935 6.556691 8.261203 9.375894 44 H 7.091621 8.242645 3.648090 4.460375 6.723918 45 H 7.970075 6.712306 7.409559 9.223201 11.207064 46 H 5.513659 4.974599 4.242405 5.853885 9.416077 47 H 9.700355 8.515568 8.757393 10.637767 13.290263 48 H 7.821861 7.237832 6.324265 7.910278 11.839765 41 42 43 44 45 41 H 0.000000 42 H 5.989952 0.000000 43 H 10.432911 7.586884 0.000000 44 H 5.409557 4.166841 9.274850 0.000000 45 H 11.589677 9.337620 2.281353 10.236774 0.000000 46 H 8.334576 7.935053 4.777515 7.400501 4.298857 47 H 13.105033 11.246227 4.716268 11.429162 2.459482 48 H 10.351818 10.135632 6.332053 8.995288 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628068 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1939261461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1396665263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2452 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2877 1264. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001369 -0.000001724 -0.000001212 2 9 0.000000940 -0.000001199 0.000001101 3 9 -0.000000658 0.000000902 0.000002651 4 8 -0.000000568 0.000000874 0.000000728 5 7 0.000000134 -0.000000268 0.000002259 6 7 0.000000022 -0.000000287 -0.000001395 7 7 -0.000000128 0.000000167 0.000002618 8 7 0.000000048 -0.000000722 0.000004208 9 7 -0.000000883 0.000001149 -0.000003316 10 6 -0.000000173 0.000000158 0.000000443 11 6 0.000000210 -0.000000408 -0.000000618 12 6 0.000000419 -0.000000874 0.000001148 13 6 -0.000000207 0.000000230 0.000001366 14 6 -0.000000389 0.000000712 -0.000001192 15 6 0.000000475 -0.000000503 -0.000001426 16 6 0.000000369 -0.000000268 0.000001037 17 6 -0.000000748 0.000001125 0.000001549 18 6 0.000000820 -0.000000554 -0.000001779 19 6 -0.000000052 -0.000000173 0.000001709 20 6 -0.000000917 0.000001355 0.000001954 21 6 0.000000558 -0.000000824 0.000003277 22 6 0.000001042 -0.000001564 -0.000001996 23 6 -0.000000579 0.000000593 0.000002387 24 6 0.000000149 -0.000000326 -0.000002224 25 6 0.000000222 0.000000137 0.000003566 26 6 0.000000275 -0.000000778 -0.000002804 27 6 -0.000000445 0.000000412 -0.000001543 28 6 0.000000356 -0.000000408 -0.000002948 29 6 -0.000000915 0.000000991 -0.000002430 30 6 -0.000000430 0.000000377 -0.000002613 31 6 0.000000031 0.000001144 -0.000003454 32 1 0.000000482 -0.000000743 -0.000000559 33 1 0.000000581 -0.000000822 0.000000839 34 1 0.000000980 -0.000001295 0.000001149 35 1 -0.000000764 0.000001035 -0.000001295 36 1 -0.000000593 0.000000827 -0.000000909 37 1 -0.000000205 0.000000319 -0.000002090 38 1 -0.000000583 0.000000775 0.000001256 39 1 -0.000001212 0.000001620 0.000001297 40 1 0.000000477 -0.000000672 0.000001970 41 1 -0.000001441 0.000002003 0.000002280 42 1 0.000001063 -0.000001559 0.000003056 43 1 0.000001482 -0.000002131 -0.000002196 44 1 -0.000000615 0.000000757 0.000004210 45 1 0.000001094 -0.000001391 -0.000003058 46 1 -0.000000649 0.000000923 -0.000001449 47 1 0.000000634 -0.000000720 -0.000003567 48 1 -0.000001076 0.000001626 -0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004210 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000640 RMS 0.000000082 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= -8.19D-12 DEPred=-4.50D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-7.88017114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18539 0.81461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 -0.00000 0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 -0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 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 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.498377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633138 2.627136 2 9 0 -3.562612 -1.017871 1.751508 3 9 0 -6.953661 -0.906173 -1.480686 4 8 0 -0.769905 0.275542 -1.203639 5 7 0 -2.138732 1.986179 0.763981 6 7 0 1.556311 -1.068449 0.257636 7 7 0 -1.855245 2.696678 -0.349382 8 7 0 -3.726364 3.486137 0.631526 9 7 0 8.613560 0.928131 -1.745818 10 6 0 -1.497812 -0.216170 -0.101795 11 6 0 -0.873096 -1.582570 0.305070 12 6 0 -1.381765 0.793726 1.068031 13 6 0 -2.971744 -0.418644 -0.466322 14 6 0 -0.802284 -2.536257 -0.888866 15 6 0 0.489295 -1.406011 0.914281 16 6 0 -3.934333 -0.803299 0.467795 17 6 0 -3.417794 -0.208307 -1.772191 18 6 0 2.655887 -0.964244 1.077973 19 6 0 -5.274497 -0.973784 0.158926 20 6 0 -4.752363 -0.368216 -2.134173 21 6 0 -3.260856 2.458886 1.325292 22 6 0 2.411824 -1.233743 2.402341 23 6 0 -5.660376 -0.748562 -1.155936 24 6 0 3.943018 -0.572129 0.491626 25 6 0 -2.836131 3.584626 -0.383387 26 6 0 5.139553 -0.645151 1.221756 27 6 0 3.982838 -0.109121 -0.832826 28 6 0 6.342447 -0.258841 0.652497 29 6 0 5.180352 0.278348 -1.413927 30 6 0 6.367806 0.206452 -0.671243 31 6 0 7.605525 0.604027 -1.263503 32 1 0 -1.531108 -2.008904 1.069150 33 1 0 -0.331243 1.063725 1.198430 34 1 0 -1.765282 0.383517 2.000830 35 1 0 -0.133754 -2.135259 -1.652107 36 1 0 -1.794013 -2.674824 -1.327436 37 1 0 -0.424521 -3.511300 -0.570389 38 1 0 -0.985361 1.225209 -1.278112 39 1 0 -2.686370 0.082943 -2.517844 40 1 0 -5.988726 -1.269206 0.918760 41 1 0 -5.088828 -0.202983 -3.151946 42 1 0 -3.686932 2.036015 2.224013 43 1 0 3.095116 -1.209394 3.239904 44 1 0 -2.900640 4.328054 -1.165805 45 1 0 5.137215 -1.017714 2.241087 46 1 0 3.057362 -0.055741 -1.396080 47 1 0 7.264103 -0.319660 1.222209 48 1 0 5.203986 0.638292 -2.437568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545752 4.266735 6.301749 0.000000 5 N 4.998359 3.467991 6.048782 2.944741 0.000000 6 N 2.562173 5.332690 8.687216 3.058254 4.820839 7 N 5.869891 4.596381 6.344622 2.787403 1.350834 8 N 7.094547 4.644057 5.845448 4.734596 2.188148 9 N 9.345253 12.817074 15.677159 9.421743 11.091904 10 C 3.815819 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593762 2.916354 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952732 4.110533 6.391155 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983084 4.293725 16 C 5.234937 1.353564 3.594927 3.737806 3.330629 17 C 6.233201 3.618401 3.615846 2.751123 3.589421 18 C 2.536747 6.255099 9.944522 4.298706 5.638436 19 C 6.554622 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557800 21 C 5.883945 3.515759 5.730090 4.167411 1.340777 22 C 1.712540 6.013657 10.143840 5.040281 5.810308 23 C 7.505851 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623678 11.078772 5.079775 6.603545 25 C 7.016627 5.125284 6.190750 3.986495 2.087547 26 C 4.702805 8.726238 12.394238 6.453829 7.752863 27 C 4.966828 8.027355 10.984626 4.782681 6.664361 28 C 6.077176 9.994706 13.481690 7.369963 8.773992 29 C 6.285540 9.388268 12.191874 5.953972 7.824894 30 C 6.759531 10.294751 13.392333 7.157872 8.808433 31 C 8.184085 11.681101 14.638912 8.382083 10.048462 32 H 2.797448 2.361095 6.092762 3.311147 4.052533 33 H 3.241744 3.883386 7.410437 2.565852 2.075255 34 H 3.293181 2.292694 6.379931 3.357240 2.058589 35 H 4.400678 4.958852 6.931895 2.533332 5.181088 36 H 4.822413 3.918333 5.456517 3.125505 5.120333 37 H 3.893442 4.632063 7.088370 3.854928 5.911120 38 H 5.145240 4.566424 6.340696 0.976644 2.465661 39 H 6.426918 4.495215 4.501535 2.331751 3.833092 40 H 6.972798 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369356 42 H 5.780653 3.092723 5.749155 4.832920 2.128638 43 H 2.449417 6.824760 11.106477 6.073590 6.613248 44 H 7.958348 6.125997 6.627462 4.578681 3.128731 45 H 4.435367 8.713591 12.651217 6.959362 8.009034 46 H 4.893290 7.393041 10.047436 3.846395 5.986209 47 H 6.780830 10.862110 14.484283 8.413341 9.692275 48 H 7.109436 9.856189 12.292655 6.110772 8.122944 6 7 8 9 10 6 N 0.000000 7 N 5.116969 0.000000 8 N 6.985034 2.255330 0.000000 9 N 7.602955 10.708579 12.824542 0.000000 10 C 3.191119 2.945122 4.383068 10.307865 0.000000 11 C 2.483664 4.439019 5.825762 10.025288 1.556553 12 C 3.571656 2.419601 3.596771 10.384716 1.549791 13 C 4.631376 3.311416 4.125777 11.733293 1.531780 14 C 3.005311 5.365015 6.865207 10.069481 2.546771 15 C 1.297557 4.891398 6.464120 8.861604 2.529175 16 C 5.501058 4.152135 4.297594 12.858753 2.570172 17 C 5.440750 3.592337 4.418369 12.084935 2.544919 18 C 1.375819 5.982474 7.793480 6.859208 4.382315 19 C 6.832177 5.042019 4.744571 14.146499 3.860738 20 C 6.783100 4.579557 4.853638 13.434255 3.840023 21 C 6.065235 2.199277 1.324105 12.360286 3.507253 22 C 2.314948 6.420908 7.942947 7.768041 4.753042 23 C 7.360781 5.196078 4.986792 14.384176 4.326846 24 C 2.448970 6.709116 8.678048 5.391744 5.484659 25 C 6.430829 1.323535 1.353612 11.832523 4.039362 26 C 3.734746 7.909709 9.799000 4.832229 6.781624 27 C 2.827976 6.495340 8.631455 4.832497 5.530226 28 C 4.870162 8.771602 10.742730 3.509811 7.876575 29 C 4.212084 7.515397 9.685214 3.509884 6.823790 30 C 5.063464 8.597871 10.693260 2.592093 7.897520 31 C 6.457866 9.732470 11.845227 1.163531 9.213742 32 H 3.327937 4.925424 5.933476 10.929982 2.141521 33 H 2.999020 2.717506 4.209074 9.417881 2.165549 34 H 4.022427 3.298834 3.917536 11.047821 2.202771 35 H 2.764330 5.292281 7.051377 9.268691 2.819046 36 H 4.039501 5.460163 6.747515 11.021520 2.763134 37 H 3.252206 6.374544 7.830127 10.137904 3.497058 38 H 3.752264 1.945368 4.033808 9.614899 1.929741 39 H 5.198974 3.496370 4.752036 11.357762 2.709138 40 H 7.576607 5.867034 5.273905 15.005167 4.724270 41 H 7.518787 5.168990 5.457158 13.820711 4.711580 42 H 6.402807 3.227060 2.154165 12.972627 3.908192 43 H 3.358825 7.255787 8.682410 7.738195 5.766146 44 H 7.142327 2.102566 2.149661 12.019679 4.873399 45 H 4.093840 8.330770 10.071663 5.636196 7.082030 46 H 2.452246 5.727573 7.916756 5.653464 4.738198 47 H 5.836949 9.732970 11.645745 3.491017 8.861990 48 H 4.845887 7.643965 9.863098 3.491091 7.148429 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060946 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163055 3.070240 1.395389 3.827977 4.486769 17 C 3.560773 3.635430 1.395885 3.611165 4.890498 18 C 3.665163 4.403770 5.861123 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851792 5.829123 20 C 4.740599 4.792197 2.440261 4.674861 6.151835 21 C 4.803708 2.523871 3.402006 5.991538 5.400925 22 C 3.912917 4.503590 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183459 6.522001 24 C 4.924504 5.527306 6.982489 5.318030 3.578016 25 C 5.570224 3.465678 4.006425 6.469719 6.135867 26 C 6.153943 6.679939 8.288188 6.583041 4.722113 27 C 5.200572 5.762582 6.971108 5.365773 4.115720 28 C 7.344182 7.806664 9.382507 7.655690 5.970252 29 C 6.562179 7.034707 8.236530 6.632467 5.501239 30 C 7.522263 7.964032 9.362688 7.679843 6.298477 31 C 8.895428 9.286733 10.656452 8.982927 7.708678 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187906 2.617942 34 H 2.745377 1.088793 2.861093 4.219336 3.076706 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728876 39 H 3.745763 3.881457 2.131143 3.614355 4.907271 40 H 5.161830 5.049957 3.426965 5.636676 6.479467 41 H 5.623755 5.704731 3.426533 5.379606 7.006921 42 H 4.969323 2.862406 3.711435 6.238340 5.568107 43 H 4.949668 5.363952 7.153194 5.830697 3.498211 44 H 6.419492 4.448425 4.798487 7.183214 6.978389 45 H 6.339641 6.866911 8.569957 6.883329 4.849159 46 H 4.546825 5.147745 6.111159 4.615961 3.708904 47 H 8.285535 8.718626 10.374657 8.627661 6.868261 48 H 7.027461 7.462271 8.476171 6.967892 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751627 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439581 4.090593 6.840090 4.147093 4.710095 22 C 6.648417 7.243113 1.373371 8.011243 8.523771 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232258 9.085485 25 C 4.602656 4.080864 7.279427 5.197965 4.728864 26 C 9.106529 9.076494 2.508205 10.473301 10.449352 27 C 8.053266 7.460670 2.478545 9.350372 8.835404 28 C 10.292849 10.057035 3.777478 11.649383 11.439943 29 C 9.369541 8.619356 3.758526 10.646387 9.979760 30 C 10.413984 9.856068 4.267156 11.731383 11.230697 31 C 11.753564 11.064909 5.695691 13.054032 12.426613 32 H 2.755104 3.856806 4.315359 3.989102 4.830074 33 H 4.123331 4.468719 3.612494 5.446813 5.718654 34 H 2.909211 4.161339 4.713265 4.189208 5.156162 35 H 4.551099 3.809525 4.075133 5.572800 4.968539 36 H 3.362504 2.986332 5.339821 4.149287 3.837069 37 H 4.553007 4.616684 4.323599 5.522060 5.572667 38 H 3.982394 2.866324 4.858346 5.029645 4.178773 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347717 4.591195 7.109593 3.980432 5.090114 43 H 7.567209 8.278965 2.219677 8.921791 9.548362 44 H 5.483425 4.605836 7.994870 5.958154 5.140191 45 H 9.245729 9.484182 2.740927 10.617959 10.833674 46 H 7.274384 6.487864 2.665989 8.525299 7.850746 47 H 11.234234 11.094222 4.655314 12.600593 12.476503 48 H 9.696813 8.688759 4.628169 10.915089 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711890 8.834996 0.000000 24 C 7.859888 2.536360 9.745295 0.000000 25 C 2.089800 7.649705 5.229695 8.000070 0.000000 26 C 8.956150 3.029972 11.059050 1.403609 9.169462 27 C 7.982683 3.768178 9.669792 1.403615 7.768147 28 C 10.003105 4.411596 12.148169 2.425137 10.004578 29 C 9.138493 4.951269 10.892313 2.425992 8.732553 30 C 10.088148 5.212569 12.075767 2.799652 9.808536 31 C 11.323453 6.617427 13.335112 4.228212 10.894345 32 H 4.797789 4.233791 4.856987 5.688929 5.924570 33 H 3.247337 3.775206 6.101400 4.630864 3.889929 34 H 2.645798 4.497216 5.139896 5.981275 4.132591 35 H 6.304747 4.871473 5.719499 4.864055 6.452098 36 H 5.961843 5.803190 4.323039 6.375252 6.415447 37 H 6.876156 4.697791 5.948930 5.370475 7.496866 38 H 3.671177 5.579699 5.076068 5.536363 3.129334 39 H 4.554649 7.206487 3.375042 7.309911 4.103671 40 H 4.637372 8.530622 2.164082 9.965335 5.932464 41 H 5.520207 9.390013 2.146713 9.746082 5.204378 42 H 1.080769 6.922278 4.803375 8.247406 3.149698 43 H 7.584220 1.081200 9.807876 2.945857 8.443373 44 H 3.135141 8.478651 5.778258 8.578725 1.081214 45 H 9.135262 2.738691 11.322552 2.164547 9.573069 46 H 7.324554 4.028947 8.748522 2.148134 7.000791 47 H 10.886033 5.076699 13.148449 3.409854 10.946969 48 H 9.440721 5.892826 11.027253 3.411061 8.805908 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411903 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717247 2.451727 2.451562 1.428561 32 H 6.810347 6.134353 8.076459 7.512715 8.386275 33 H 5.731528 4.910486 6.825347 6.149708 7.007700 34 H 7.024376 6.427534 8.244143 7.740379 8.562619 35 H 6.187671 4.660771 7.125540 5.841400 6.979683 36 H 7.661090 6.340306 8.715451 7.574330 8.680301 37 H 6.510416 5.573913 7.606957 6.818181 7.743872 38 H 6.874748 5.163499 7.721815 6.239472 7.448169 39 H 8.704010 6.881461 9.575354 7.946202 9.241389 40 H 11.149881 10.190483 12.375361 11.514541 12.545499 41 H 11.133039 9.363880 12.047861 10.426334 11.729279 42 H 9.279009 8.530606 10.407903 9.744368 10.622032 43 H 2.927629 4.311123 4.259505 5.312224 5.292654 44 H 9.750790 8.196442 10.477618 9.042351 10.155603 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322543 3.301127 0.000000 34 H 9.925549 2.578089 1.778482 0.000000 35 H 8.218950 3.061666 4.289296 4.727586 0.000000 36 H 9.955213 2.501238 4.743042 4.520137 1.775669 37 H 9.049750 2.483911 4.905943 4.855760 1.774303 38 H 8.613327 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310101 4.507688 4.621381 3.490811 40 H 13.895141 4.521076 6.126002 4.662601 6.452914 41 H 12.859396 5.808301 6.570003 6.159630 5.525936 42 H 11.905164 4.726802 3.641128 2.544267 6.711848 43 H 6.626685 5.172363 4.590711 5.262712 5.934189 44 H 11.147081 6.857673 4.779880 5.184206 7.047450 45 H 4.583094 6.842691 5.943362 7.047385 6.647479 46 H 4.597680 5.562936 4.412180 5.915221 3.817482 47 H 2.673674 8.957272 7.720338 9.090133 8.141645 48 H 2.673386 8.041530 6.636282 8.266498 6.066383 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821818 0.000000 39 H 3.133472 4.671951 2.394815 0.000000 40 H 4.961530 6.181013 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731747 2.501129 4.303173 42 H 6.195800 7.016032 4.496751 5.225019 4.233961 43 H 6.849209 5.674940 6.556680 8.261197 9.375899 44 H 7.091618 8.242643 3.648089 4.460369 6.723913 45 H 7.970087 6.712322 7.409548 9.223196 11.207067 46 H 5.513633 4.974552 4.242447 5.853891 9.416087 47 H 9.700359 8.515569 8.757391 10.637763 13.290267 48 H 7.821836 7.237787 6.324304 7.910282 11.839776 41 42 43 44 45 41 H 0.000000 42 H 5.989938 0.000000 43 H 10.432907 7.586889 0.000000 44 H 5.409549 4.166842 9.274842 0.000000 45 H 11.589674 9.337618 2.281347 10.236760 0.000000 46 H 8.334576 7.935113 4.777519 7.400572 4.298856 47 H 13.105028 11.246243 4.716267 11.429167 2.459481 48 H 10.351816 10.135698 6.332058 8.995369 4.963529 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937603163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395006588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3483. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3344 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2448 949. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 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 0.000001244 -0.000001731 -0.000001398 2 9 0.000000855 -0.000001198 0.000001020 3 9 -0.000000630 0.000000892 0.000002686 4 8 -0.000000543 0.000000782 0.000000586 5 7 0.000000530 -0.000000561 0.000002182 6 7 0.000000082 -0.000000181 -0.000001353 7 7 -0.000000272 0.000000223 0.000002673 8 7 0.000000263 -0.000000382 0.000003931 9 7 -0.000000889 0.000001191 -0.000003335 10 6 0.000000012 0.000000071 0.000000577 11 6 0.000000233 -0.000000247 -0.000000571 12 6 0.000000485 -0.000000756 0.000001194 13 6 -0.000000124 0.000000280 0.000001155 14 6 -0.000000376 0.000000577 -0.000001246 15 6 0.000000448 -0.000000595 -0.000001186 16 6 0.000000233 -0.000000388 0.000001463 17 6 -0.000000909 0.000001123 0.000001353 18 6 0.000000603 -0.000000680 -0.000001808 19 6 0.000000005 -0.000000172 0.000001786 20 6 -0.000000982 0.000001327 0.000002038 21 6 0.000000515 -0.000000864 0.000003204 22 6 0.000001150 -0.000001554 -0.000001967 23 6 -0.000000516 0.000000695 0.000002123 24 6 0.000000168 -0.000000314 -0.000002189 25 6 -0.000000156 0.000000132 0.000003769 26 6 0.000000542 -0.000000775 -0.000002776 27 6 -0.000000410 0.000000549 -0.000001848 28 6 0.000000315 -0.000000429 -0.000002968 29 6 -0.000000814 0.000000971 -0.000002282 30 6 -0.000000421 0.000000440 -0.000002712 31 6 -0.000000193 0.000001020 -0.000003312 32 1 0.000000500 -0.000000730 -0.000000572 33 1 0.000000549 -0.000000810 0.000000869 34 1 0.000000928 -0.000001352 0.000001128 35 1 -0.000000739 0.000001066 -0.000001314 36 1 -0.000000598 0.000000834 -0.000000899 37 1 -0.000000221 0.000000353 -0.000002078 38 1 -0.000000609 0.000000808 0.000001294 39 1 -0.000001158 0.000001607 0.000001338 40 1 0.000000458 -0.000000676 0.000001996 41 1 -0.000001440 0.000001995 0.000002294 42 1 0.000001001 -0.000001554 0.000003156 43 1 0.000001529 -0.000002112 -0.000002199 44 1 -0.000000583 0.000000706 0.000004236 45 1 0.000001071 -0.000001434 -0.000003040 46 1 -0.000000631 0.000000939 -0.000001429 47 1 0.000000611 -0.000000745 -0.000003565 48 1 -0.000001115 0.000001656 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001456 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 0.000000037 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.77D-11 DEPred=-2.50D-11 R= 7.10D-01 Trust test= 7.10D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-9.01663561D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84159 0.15841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 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-0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 -0.00000 0.00000 -3.13171 D102 0.02247 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 -0.00000 0.00000 -0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D107 -0.00618 -0.00000 -0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 -0.00000 0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 -0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 -0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.159755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633140 2.627136 2 9 0 -3.562612 -1.017870 1.751509 3 9 0 -6.953661 -0.906172 -1.480685 4 8 0 -0.769905 0.275539 -1.203640 5 7 0 -2.138731 1.986179 0.763979 6 7 0 1.556310 -1.068450 0.257637 7 7 0 -1.855243 2.696677 -0.349385 8 7 0 -3.726361 3.486138 0.631522 9 7 0 8.613558 0.928137 -1.745818 10 6 0 -1.497812 -0.216171 -0.101795 11 6 0 -0.873096 -1.582571 0.305072 12 6 0 -1.381764 0.793726 1.068031 13 6 0 -2.971744 -0.418645 -0.466322 14 6 0 -0.802285 -2.536260 -0.888864 15 6 0 0.489295 -1.406012 0.914282 16 6 0 -3.934333 -0.803298 0.467796 17 6 0 -3.417794 -0.208309 -1.772191 18 6 0 2.655887 -0.964245 1.077973 19 6 0 -5.274497 -0.973783 0.158927 20 6 0 -4.752363 -0.368217 -2.134173 21 6 0 -3.260854 2.458888 1.325289 22 6 0 2.411824 -1.233745 2.402341 23 6 0 -5.660376 -0.748561 -1.155936 24 6 0 3.943017 -0.572129 0.491626 25 6 0 -2.836128 3.584626 -0.383391 26 6 0 5.139553 -0.645156 1.221754 27 6 0 3.982836 -0.109115 -0.832823 28 6 0 6.342447 -0.258845 0.652496 29 6 0 5.180349 0.278357 -1.413924 30 6 0 6.367804 0.206454 -0.671243 31 6 0 7.605523 0.604032 -1.263503 32 1 0 -1.531109 -2.008904 1.069151 33 1 0 -0.331243 1.063724 1.198430 34 1 0 -1.765282 0.383518 2.000830 35 1 0 -0.133755 -2.135262 -1.652105 36 1 0 -1.794014 -2.674826 -1.327434 37 1 0 -0.424523 -3.511302 -0.570386 38 1 0 -0.985360 1.225206 -1.278113 39 1 0 -2.686369 0.082940 -2.517844 40 1 0 -5.988727 -1.269204 0.918761 41 1 0 -5.088828 -0.202985 -3.151946 42 1 0 -3.686930 2.036018 2.224011 43 1 0 3.095117 -1.209396 3.239904 44 1 0 -2.900636 4.328053 -1.165810 45 1 0 5.137216 -1.017726 2.241083 46 1 0 3.057359 -0.055730 -1.396076 47 1 0 7.264104 -0.319669 1.222205 48 1 0 5.203982 0.638306 -2.437563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545753 4.266735 6.301749 0.000000 5 N 4.998361 3.467992 6.048782 2.944740 0.000000 6 N 2.562173 5.332690 8.687215 3.058253 4.820837 7 N 5.869893 4.596382 6.344622 2.787403 1.350834 8 N 7.094549 4.644058 5.845449 4.734596 2.188148 9 N 9.345253 12.817073 15.677158 9.421741 11.091900 10 C 3.815820 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593764 2.916354 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952731 4.110533 6.391155 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983084 4.293725 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233202 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255098 9.944521 4.298705 5.638435 19 C 6.554623 2.338549 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557800 21 C 5.883947 3.515760 5.730091 4.167411 1.340777 22 C 1.712541 6.013657 10.143841 5.040281 5.810309 23 C 7.505852 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623678 11.078772 5.079774 6.603542 25 C 7.016628 5.125285 6.190751 3.986494 2.087547 26 C 4.702805 8.726239 12.394238 6.453829 7.752864 27 C 4.966827 8.027353 10.984625 4.782678 6.664354 28 C 6.077176 9.994706 13.481690 7.369962 8.773992 29 C 6.285540 9.388266 12.191873 5.953969 7.824886 30 C 6.759531 10.294750 13.392332 7.157870 8.808429 31 C 8.184085 11.681101 14.638911 8.382081 10.048458 32 H 2.797448 2.361094 6.092762 3.311147 4.052533 33 H 3.241745 3.883385 7.410437 2.565852 2.075255 34 H 3.293184 2.292694 6.379931 3.357240 2.058589 35 H 4.400678 4.958852 6.931894 2.533332 5.181087 36 H 4.822413 3.918333 5.456517 3.125505 5.120333 37 H 3.893441 4.632062 7.088370 3.854928 5.911120 38 H 5.145241 4.566424 6.340695 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331751 3.833091 40 H 6.972799 2.577337 2.611558 5.841825 5.044199 41 H 8.346999 5.199734 2.600997 4.762140 5.369355 42 H 5.780656 3.092725 5.749155 4.832920 2.128638 43 H 2.449417 6.824761 11.106477 6.073591 6.613249 44 H 7.958349 6.125998 6.627463 4.578680 3.128731 45 H 4.435367 8.713593 12.651217 6.959362 8.009038 46 H 4.893289 7.393038 10.047433 3.846390 5.986198 47 H 6.780830 10.862110 14.484283 8.413340 9.692276 48 H 7.109436 9.856187 12.292652 6.110768 8.122934 6 7 8 9 10 6 N 0.000000 7 N 5.116967 0.000000 8 N 6.985033 2.255330 0.000000 9 N 7.602955 10.708573 12.824536 0.000000 10 C 3.191118 2.945122 4.383068 10.307864 0.000000 11 C 2.483664 4.439018 5.825762 10.025288 1.556553 12 C 3.571655 2.419602 3.596771 10.384713 1.549791 13 C 4.631376 3.311416 4.125778 11.733292 1.531780 14 C 3.005312 5.365014 6.865207 10.069483 2.546771 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501057 4.152135 4.297595 12.858752 2.570172 17 C 5.440750 3.592337 4.418370 12.084934 2.544919 18 C 1.375819 5.982473 7.793479 6.859209 4.382314 19 C 6.832177 5.042019 4.744573 14.146498 3.860738 20 C 6.783099 4.579557 4.853638 13.434254 3.840023 21 C 6.065234 2.199277 1.324105 12.360281 3.507253 22 C 2.314948 6.420909 7.942948 7.768041 4.753042 23 C 7.360780 5.196079 4.986792 14.384174 4.326846 24 C 2.448970 6.709114 8.678045 5.391744 5.484658 25 C 6.430827 1.323535 1.353611 11.832516 4.039362 26 C 3.734746 7.909709 9.799001 4.832230 6.781624 27 C 2.827977 6.495332 8.631447 4.832498 5.530223 28 C 4.870161 8.771601 10.742729 3.509812 7.876575 29 C 4.212085 7.515388 9.685205 3.509885 6.823788 30 C 5.063464 8.597866 10.693255 2.592093 7.897519 31 C 6.457866 9.732465 11.845221 1.163531 9.213741 32 H 3.327938 4.925424 5.933476 10.929983 2.141521 33 H 2.999019 2.717506 4.209074 9.417878 2.165549 34 H 4.022426 3.298834 3.917536 11.047819 2.202771 35 H 2.764331 5.292280 7.051377 9.268693 2.819046 36 H 4.039501 5.460162 6.747515 11.021522 2.763134 37 H 3.252207 6.374543 7.830127 10.137907 3.497058 38 H 3.752263 1.945368 4.033808 9.614896 1.929741 39 H 5.198973 3.496370 4.752036 11.357761 2.709138 40 H 7.576607 5.867035 5.273906 15.005166 4.724270 41 H 7.518786 5.168990 5.457158 13.820709 4.711580 42 H 6.402806 3.227060 2.154165 12.972623 3.908193 43 H 3.358825 7.255788 8.682411 7.738195 5.766146 44 H 7.142325 2.102566 2.149661 12.019671 4.873399 45 H 4.093839 8.330774 10.071667 5.636196 7.082031 46 H 2.452246 5.727561 7.916744 5.653465 4.738194 47 H 5.836949 9.732971 11.645747 3.491018 8.861990 48 H 4.845887 7.643953 9.863086 3.491092 7.148425 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163055 3.070240 1.395389 3.827977 4.486769 17 C 3.560773 3.635430 1.395885 3.611165 4.890498 18 C 3.665163 4.403769 5.861122 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851792 5.829123 20 C 4.740599 4.792197 2.440261 4.674861 6.151835 21 C 4.803709 2.523871 3.402007 5.991538 5.400925 22 C 3.912917 4.503591 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183459 6.522001 24 C 4.924504 5.527304 6.982488 5.318031 3.578016 25 C 5.570224 3.465678 4.006425 6.469718 6.135867 26 C 6.153942 6.679939 8.288187 6.583040 4.722112 27 C 5.200572 5.762577 6.971105 5.365776 4.115720 28 C 7.344182 7.806664 9.382507 7.655690 5.970252 29 C 6.562179 7.034702 8.236527 6.632470 5.501239 30 C 7.522263 7.964030 9.362687 7.679845 6.298477 31 C 8.895428 9.286731 10.656451 8.982929 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187906 2.617942 34 H 2.745377 1.088794 2.861093 4.219336 3.076706 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728876 39 H 3.745763 3.881457 2.131143 3.614355 4.907271 40 H 5.161830 5.049957 3.426965 5.636676 6.479467 41 H 5.623755 5.704731 3.426533 5.379606 7.006920 42 H 4.969323 2.862407 3.711436 6.238340 5.568107 43 H 4.949668 5.363953 7.153195 5.830697 3.498211 44 H 6.419492 4.448425 4.798487 7.183214 6.978389 45 H 6.339640 6.866914 8.569957 6.883326 4.849159 46 H 4.546825 5.147738 6.111156 4.615966 3.708904 47 H 8.285535 8.718627 10.374657 8.627660 6.868260 48 H 7.027461 7.462264 8.476168 6.967896 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620363 6.751627 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439582 4.090593 6.840089 4.147094 4.710095 22 C 6.648417 7.243113 1.373371 8.011243 8.523771 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880777 7.709654 1.467740 9.232258 9.085485 25 C 4.602657 4.080864 7.279425 5.197965 4.728864 26 C 9.106529 9.076493 2.508205 10.473301 10.449351 27 C 8.053264 7.460668 2.478545 9.350371 8.835402 28 C 10.292849 10.057035 3.777478 11.649383 11.439942 29 C 9.369539 8.619353 3.758526 10.646385 9.979758 30 C 10.413983 9.856066 4.267156 11.731382 11.230696 31 C 11.753563 11.064907 5.695692 13.054031 12.426612 32 H 2.755104 3.856806 4.315359 3.989102 4.830074 33 H 4.123331 4.468720 3.612494 5.446813 5.718654 34 H 2.909210 4.161339 4.713265 4.189207 5.156162 35 H 4.551098 3.809525 4.075133 5.572800 4.968538 36 H 3.362504 2.986332 5.339821 4.149286 3.837069 37 H 4.553007 4.616684 4.323599 5.522060 5.572667 38 H 3.982394 2.866324 4.858345 5.029645 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347718 4.591195 7.109593 3.980432 5.090114 43 H 7.567209 8.278966 2.219677 8.921792 9.548362 44 H 5.483426 4.605836 7.994868 5.958155 5.140191 45 H 9.245730 9.484182 2.740927 10.617960 10.833674 46 H 7.274381 6.487861 2.665989 8.525296 7.850744 47 H 11.234234 11.094222 4.655314 12.600593 12.476502 48 H 9.696810 8.688756 4.628169 10.915086 10.011689 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711891 8.834996 0.000000 24 C 7.859886 2.536360 9.745294 0.000000 25 C 2.089800 7.649706 5.229695 8.000067 0.000000 26 C 8.956151 3.029972 11.059050 1.403609 9.169462 27 C 7.982676 3.768178 9.669790 1.403615 7.768138 28 C 10.003105 4.411597 12.148169 2.425137 10.004577 29 C 9.138485 4.951269 10.892311 2.425992 8.732543 30 C 10.088144 5.212569 12.075766 2.799652 9.808530 31 C 11.323449 6.617428 13.335111 4.228213 10.894339 32 H 4.797790 4.233791 4.856987 5.688929 5.924570 33 H 3.247337 3.775206 6.101400 4.630862 3.889929 34 H 2.645799 4.497218 5.139896 5.981274 4.132591 35 H 6.304747 4.871472 5.719499 4.864056 6.452098 36 H 5.961843 5.803190 4.323039 6.375252 6.415447 37 H 6.876156 4.697791 5.948930 5.370476 7.496866 38 H 3.671177 5.579699 5.076068 5.536361 3.129333 39 H 4.554649 7.206487 3.375042 7.309910 4.103671 40 H 4.637373 8.530622 2.164082 9.965334 5.932465 41 H 5.520207 9.390013 2.146713 9.746082 5.204378 42 H 1.080769 6.922280 4.803375 8.247405 3.149698 43 H 7.584222 1.081200 9.807876 2.945857 8.443374 44 H 3.135141 8.478651 5.778259 8.578721 1.081214 45 H 9.135267 2.738691 11.322552 2.164547 9.573072 46 H 7.324543 4.028946 8.748519 2.148134 7.000778 47 H 10.886035 5.076700 13.148449 3.409854 10.946970 48 H 9.440710 5.892826 11.027250 3.411061 8.805895 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076459 7.512715 8.386275 33 H 5.731529 4.910480 6.825347 6.149702 7.007697 34 H 7.024378 6.427530 8.244144 7.740375 8.562618 35 H 6.187670 4.660774 7.125539 5.841403 6.979685 36 H 7.661088 6.340308 8.715451 7.574332 8.680302 37 H 6.510415 5.573918 7.606957 6.818186 7.743875 38 H 6.874748 5.163494 7.721814 6.239466 7.448166 39 H 8.704009 6.881459 9.575353 7.946199 9.241388 40 H 11.149881 10.190481 12.375361 11.514539 12.545499 41 H 11.133038 9.363878 12.047860 10.426332 11.729277 42 H 9.279010 8.530600 10.407904 9.744362 10.622028 43 H 2.927630 4.311122 4.259505 5.312223 5.292654 44 H 9.750790 8.196433 10.477616 9.042340 10.155597 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322541 3.301127 0.000000 34 H 9.925548 2.578089 1.778482 0.000000 35 H 8.218952 3.061666 4.289296 4.727586 0.000000 36 H 9.955215 2.501238 4.743042 4.520136 1.775669 37 H 9.049753 2.483911 4.905943 4.855760 1.774303 38 H 8.613324 4.033232 2.566556 3.473929 3.486811 39 H 10.381135 4.310101 4.507688 4.621381 3.490811 40 H 13.895140 4.521076 6.126002 4.662600 6.452914 41 H 12.859395 5.808301 6.570003 6.159629 5.525935 42 H 11.905161 4.726802 3.641128 2.544267 6.711848 43 H 6.626686 5.172363 4.590711 5.262714 5.934188 44 H 11.147074 6.857673 4.779880 5.184206 7.047450 45 H 4.583095 6.842691 5.943366 7.047389 6.647476 46 H 4.597680 5.562937 4.412171 5.915215 3.817488 47 H 2.673675 8.957272 7.720339 9.090135 8.141643 48 H 2.673386 8.041530 6.636274 8.266492 6.066388 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821818 0.000000 39 H 3.133473 4.671951 2.394815 0.000000 40 H 4.961530 6.181013 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731747 2.501129 4.303173 42 H 6.195801 7.016033 4.496751 5.225019 4.233962 43 H 6.849209 5.674940 6.556680 8.261197 9.375899 44 H 7.091618 8.242642 3.648088 4.460368 6.723915 45 H 7.970084 6.712318 7.409549 9.223196 11.207068 46 H 5.513637 4.974560 4.242439 5.853888 9.416084 47 H 9.700357 8.515568 8.757391 10.637762 13.290268 48 H 7.821840 7.237794 6.324297 7.910279 11.839773 41 42 43 44 45 41 H 0.000000 42 H 5.989938 0.000000 43 H 10.432907 7.586891 0.000000 44 H 5.409549 4.166842 9.274842 0.000000 45 H 11.589674 9.337623 2.281349 10.236764 0.000000 46 H 8.334574 7.935103 4.777518 7.400559 4.298856 47 H 13.105027 11.246245 4.716268 11.429168 2.459481 48 H 10.351813 10.135689 6.332057 8.995355 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937876951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395280365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3668 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001251 -0.000001707 -0.000001472 2 9 0.000000864 -0.000001210 0.000001053 3 9 -0.000000558 0.000000894 0.000002711 4 8 -0.000000574 0.000000751 0.000000592 5 7 0.000000668 -0.000000561 0.000002077 6 7 -0.000000031 -0.000000233 -0.000001395 7 7 -0.000000283 0.000000318 0.000002654 8 7 0.000000287 -0.000000368 0.000003860 9 7 -0.000000834 0.000001190 -0.000003361 10 6 0.000000109 0.000000074 0.000000562 11 6 0.000000301 -0.000000256 -0.000000528 12 6 0.000000500 -0.000000789 0.000001206 13 6 -0.000000033 0.000000311 0.000001136 14 6 -0.000000370 0.000000574 -0.000001242 15 6 0.000000403 -0.000000591 -0.000001152 16 6 0.000000163 -0.000000419 0.000001549 17 6 -0.000001007 0.000001138 0.000001229 18 6 0.000000649 -0.000000672 -0.000001751 19 6 -0.000000047 -0.000000177 0.000001733 20 6 -0.000000992 0.000001317 0.000002106 21 6 0.000000352 -0.000000814 0.000003262 22 6 0.000001121 -0.000001564 -0.000001907 23 6 -0.000000535 0.000000705 0.000002061 24 6 0.000000169 -0.000000298 -0.000002212 25 6 -0.000000145 0.000000043 0.000003846 26 6 0.000000649 -0.000000724 -0.000002775 27 6 -0.000000332 0.000000561 -0.000001931 28 6 0.000000349 -0.000000323 -0.000003158 29 6 -0.000000612 0.000000936 -0.000002207 30 6 -0.000000352 0.000000454 -0.000002746 31 6 -0.000000579 0.000000907 -0.000003130 32 1 0.000000496 -0.000000726 -0.000000588 33 1 0.000000540 -0.000000800 0.000000871 34 1 0.000000913 -0.000001353 0.000001138 35 1 -0.000000741 0.000001068 -0.000001318 36 1 -0.000000609 0.000000832 -0.000000905 37 1 -0.000000225 0.000000361 -0.000002083 38 1 -0.000000615 0.000000831 0.000001298 39 1 -0.000001142 0.000001616 0.000001354 40 1 0.000000468 -0.000000683 0.000002003 41 1 -0.000001428 0.000001999 0.000002310 42 1 0.000000990 -0.000001586 0.000003187 43 1 0.000001540 -0.000002107 -0.000002190 44 1 -0.000000577 0.000000698 0.000004244 45 1 0.000001056 -0.000001410 -0.000003003 46 1 -0.000000650 0.000000909 -0.000001446 47 1 0.000000556 -0.000000719 -0.000003569 48 1 -0.000001123 0.000001603 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000057 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.05D-11 DEPred=-1.16D-12 R=-9.02D+00 Trust test=-9.02D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.35018456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15562 0.84438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 -0.00000 0.00000 0.00000 2.50220 R14 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 -0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 0.00000 -0.00000 2.69959 A1 1.56206 0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 0.00000 -0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 -0.00000 0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 -0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 -0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 -0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 -0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 -0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 -0.00000 0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 -0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 -0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 -0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 -0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 -0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 0.00000 2.17841 A39 2.08190 0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 -0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 -0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 -0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 -0.00000 0.00000 0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 0.00000 1.92152 A58 2.10888 0.00000 -0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 -0.00000 0.00000 0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 0.00000 2.08284 A65 2.07581 -0.00000 -0.00000 0.00000 -0.00000 2.07581 A66 2.00350 0.00000 -0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 -0.00000 -0.00000 0.00000 0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 0.00000 2.09970 A71 2.07534 0.00000 -0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 -0.00000 -0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 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-0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.167553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633139 2.627136 2 9 0 -3.562613 -1.017872 1.751508 3 9 0 -6.953660 -0.906171 -1.480687 4 8 0 -0.769904 0.275541 -1.203638 5 7 0 -2.138732 1.986179 0.763981 6 7 0 1.556311 -1.068450 0.257637 7 7 0 -1.855243 2.696677 -0.349383 8 7 0 -3.726363 3.486137 0.631524 9 7 0 8.613558 0.928134 -1.745820 10 6 0 -1.497812 -0.216171 -0.101794 11 6 0 -0.873096 -1.582571 0.305072 12 6 0 -1.381765 0.793725 1.068032 13 6 0 -2.971744 -0.418644 -0.466322 14 6 0 -0.802284 -2.536259 -0.888865 15 6 0 0.489295 -1.406012 0.914282 16 6 0 -3.934333 -0.803299 0.467795 17 6 0 -3.417793 -0.208307 -1.772191 18 6 0 2.655887 -0.964245 1.077973 19 6 0 -5.274497 -0.973784 0.158926 20 6 0 -4.752362 -0.368215 -2.134174 21 6 0 -3.260855 2.458887 1.325290 22 6 0 2.411824 -1.233744 2.402341 23 6 0 -5.660376 -0.748561 -1.155937 24 6 0 3.943017 -0.572129 0.491626 25 6 0 -2.836129 3.584626 -0.383389 26 6 0 5.139553 -0.645151 1.221756 27 6 0 3.982837 -0.109120 -0.832826 28 6 0 6.342446 -0.258840 0.652497 29 6 0 5.180350 0.278350 -1.413927 30 6 0 6.367804 0.206453 -0.671244 31 6 0 7.605524 0.604030 -1.263504 32 1 0 -1.531109 -2.008904 1.069151 33 1 0 -0.331243 1.063724 1.198432 34 1 0 -1.765284 0.383517 2.000831 35 1 0 -0.133755 -2.135260 -1.652106 36 1 0 -1.794014 -2.674825 -1.327435 37 1 0 -0.424522 -3.511301 -0.570387 38 1 0 -0.985360 1.225208 -1.278111 39 1 0 -2.686368 0.082943 -2.517843 40 1 0 -5.988727 -1.269206 0.918759 41 1 0 -5.088827 -0.202982 -3.151946 42 1 0 -3.686932 2.036016 2.224012 43 1 0 3.095117 -1.209395 3.239904 44 1 0 -2.900636 4.328053 -1.165807 45 1 0 5.137215 -1.017716 2.241086 46 1 0 3.057360 -0.055739 -1.396079 47 1 0 7.264103 -0.319660 1.222208 48 1 0 5.203983 0.638295 -2.437567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545752 4.266735 6.301749 0.000000 5 N 4.998360 3.467992 6.048782 2.944740 0.000000 6 N 2.562173 5.332690 8.687215 3.058253 4.820838 7 N 5.869891 4.596382 6.344622 2.787402 1.350834 8 N 7.094548 4.644059 5.845448 4.734596 2.188148 9 N 9.345254 12.817074 15.677157 9.421741 11.091902 10 C 3.815820 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593763 2.916354 6.358588 2.409019 1.444781 13 C 4.998345 2.372124 4.137907 2.423556 2.826788 14 C 3.952732 4.110532 6.391155 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983084 4.293725 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233202 3.618401 3.615846 2.751123 3.589420 18 C 2.536747 6.255099 9.944521 4.298705 5.638436 19 C 6.554623 2.338549 2.347869 4.869163 4.354365 20 C 7.394291 4.115347 2.358422 4.140083 4.557799 21 C 5.883947 3.515760 5.730090 4.167411 1.340777 22 C 1.712540 6.013658 10.143841 5.040280 5.810309 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623678 11.078771 5.079773 6.603543 25 C 7.016627 5.125285 6.190750 3.986494 2.087547 26 C 4.702805 8.726239 12.394237 6.453828 7.752862 27 C 4.966827 8.027354 10.984624 4.782678 6.664358 28 C 6.077177 9.994706 13.481689 7.369961 8.773991 29 C 6.285540 9.388267 12.191872 5.953970 7.824891 30 C 6.759531 10.294750 13.392332 7.157870 8.808431 31 C 8.184086 11.681101 14.638910 8.382081 10.048460 32 H 2.797448 2.361094 6.092763 3.311147 4.052533 33 H 3.241744 3.883386 7.410436 2.565852 2.075255 34 H 3.293183 2.292694 6.379930 3.357240 2.058589 35 H 4.400678 4.958851 6.931894 2.533332 5.181087 36 H 4.822413 3.918332 5.456516 3.125506 5.120333 37 H 3.893442 4.632062 7.088370 3.854928 5.911120 38 H 5.145240 4.566424 6.340695 0.976644 2.465660 39 H 6.426918 4.495215 4.501535 2.331751 3.833091 40 H 6.972799 2.577337 2.611558 5.841825 5.044199 41 H 8.346999 5.199734 2.600997 4.762140 5.369355 42 H 5.780655 3.092725 5.749154 4.832919 2.128638 43 H 2.449417 6.824761 11.106477 6.073589 6.613248 44 H 7.958348 6.125998 6.627462 4.578679 3.128731 45 H 4.435367 8.713592 12.651217 6.959360 8.009034 46 H 4.893289 7.393040 10.047433 3.846392 5.986206 47 H 6.780830 10.862110 14.484282 8.413339 9.692274 48 H 7.109436 9.856188 12.292652 6.110769 8.122940 6 7 8 9 10 6 N 0.000000 7 N 5.116967 0.000000 8 N 6.985034 2.255330 0.000000 9 N 7.602955 10.708575 12.824538 0.000000 10 C 3.191118 2.945122 4.383067 10.307864 0.000000 11 C 2.483664 4.439018 5.825762 10.025288 1.556553 12 C 3.571656 2.419602 3.596771 10.384715 1.549791 13 C 4.631376 3.311416 4.125777 11.733292 1.531780 14 C 3.005312 5.365014 6.865207 10.069482 2.546771 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501058 4.152135 4.297595 12.858752 2.570172 17 C 5.440749 3.592336 4.418368 12.084933 2.544919 18 C 1.375819 5.982473 7.793480 6.859209 4.382314 19 C 6.832177 5.042019 4.744572 14.146498 3.860738 20 C 6.783099 4.579557 4.853637 13.434253 3.840023 21 C 6.065235 2.199277 1.324105 12.360284 3.507253 22 C 2.314948 6.420908 7.942948 7.768041 4.753042 23 C 7.360780 5.196078 4.986792 14.384174 4.326846 24 C 2.448970 6.709114 8.678046 5.391744 5.484658 25 C 6.430828 1.323535 1.353611 11.832518 4.039362 26 C 3.734746 7.909707 9.798999 4.832229 6.781624 27 C 2.827976 6.495336 8.631451 4.832498 5.530224 28 C 4.870162 8.771599 10.742728 3.509812 7.876574 29 C 4.212084 7.515393 9.685210 3.509885 6.823789 30 C 5.063464 8.597867 10.693257 2.592093 7.897519 31 C 6.457866 9.732466 11.845224 1.163531 9.213741 32 H 3.327938 4.925423 5.933476 10.929982 2.141521 33 H 2.999020 2.717506 4.209074 9.417881 2.165549 34 H 4.022427 3.298834 3.917536 11.047821 2.202771 35 H 2.764330 5.292280 7.051376 9.268692 2.819046 36 H 4.039501 5.460162 6.747514 11.021521 2.763134 37 H 3.252206 6.374543 7.830127 10.137905 3.497058 38 H 3.752263 1.945367 4.033807 9.614896 1.929741 39 H 5.198973 3.496369 4.752035 11.357760 2.709138 40 H 7.576607 5.867035 5.273906 15.005166 4.724270 41 H 7.518786 5.168989 5.457156 13.820708 4.711580 42 H 6.402807 3.227060 2.154165 12.972626 3.908192 43 H 3.358825 7.255787 8.682411 7.738196 5.766146 44 H 7.142326 2.102566 2.149661 12.019673 4.873398 45 H 4.093839 8.330769 10.071663 5.636196 7.082030 46 H 2.452245 5.727568 7.916752 5.653465 4.738196 47 H 5.836949 9.732968 11.645744 3.491018 8.861989 48 H 4.845887 7.643960 9.863093 3.491092 7.148427 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827976 4.486769 17 C 3.560773 3.635430 1.395885 3.611165 4.890498 18 C 3.665163 4.403770 5.861122 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851791 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803709 2.523871 3.402006 5.991538 5.400926 22 C 3.912917 4.503591 6.154382 4.781116 2.437235 23 C 5.074265 5.062726 2.795202 5.183459 6.522001 24 C 4.924504 5.527305 6.982488 5.318030 3.578016 25 C 5.570224 3.465678 4.006425 6.469718 6.135866 26 C 6.153942 6.679938 8.288187 6.583041 4.722113 27 C 5.200572 5.762581 6.971106 5.365773 4.115720 28 C 7.344182 7.806664 9.382506 7.655691 5.970252 29 C 6.562178 7.034705 8.236528 6.632467 5.501239 30 C 7.522263 7.964031 9.362687 7.679844 6.298477 31 C 8.895428 9.286732 10.656451 8.982928 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745377 1.088794 2.861093 4.219336 3.076707 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745763 3.881457 2.131143 3.614355 4.907271 40 H 5.161830 5.049957 3.426965 5.636675 6.479468 41 H 5.623755 5.704731 3.426533 5.379606 7.006920 42 H 4.969323 2.862407 3.711435 6.238340 5.568108 43 H 4.949668 5.363952 7.153195 5.830697 3.498211 44 H 6.419492 4.448425 4.798487 7.183213 6.978389 45 H 6.339641 6.866911 8.569957 6.883329 4.849159 46 H 4.546824 5.147744 6.111157 4.615961 3.708903 47 H 8.285535 8.718625 10.374656 8.627661 6.868261 48 H 7.027461 7.462269 8.476169 6.967892 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751627 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439582 4.090592 6.840090 4.147094 4.710094 22 C 6.648418 7.243113 1.373371 8.011244 8.523771 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880777 7.709654 1.467740 9.232258 9.085484 25 C 4.602657 4.080863 7.279425 5.197965 4.728863 26 C 9.106529 9.076493 2.508205 10.473301 10.449351 27 C 8.053264 7.460668 2.478545 9.350371 8.835402 28 C 10.292848 10.057034 3.777478 11.649383 11.439941 29 C 9.369540 8.619353 3.758526 10.646386 9.979758 30 C 10.413983 9.856066 4.267157 11.731382 11.230695 31 C 11.753563 11.064907 5.695692 13.054031 12.426611 32 H 2.755104 3.856806 4.315359 3.989103 4.830075 33 H 4.123331 4.468719 3.612494 5.446813 5.718653 34 H 2.909210 4.161339 4.713266 4.189207 5.156161 35 H 4.551098 3.809524 4.075133 5.572799 4.968538 36 H 3.362503 2.986332 5.339821 4.149286 3.837069 37 H 4.553006 4.616684 4.323599 5.522060 5.572667 38 H 3.982394 2.866323 4.858344 5.029645 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404479 1.084606 42 H 3.347718 4.591194 7.109594 3.980432 5.090113 43 H 7.567209 8.278965 2.219677 8.921792 9.548362 44 H 5.483426 4.605835 7.994868 5.958155 5.140190 45 H 9.245729 9.484182 2.740927 10.617960 10.833674 46 H 7.274382 6.487861 2.665989 8.525297 7.850744 47 H 11.234234 11.094221 4.655314 12.600593 12.476501 48 H 9.696811 8.688756 4.628169 10.915087 10.011689 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711890 8.834996 0.000000 24 C 7.859887 2.536360 9.745294 0.000000 25 C 2.089800 7.649705 5.229695 8.000067 0.000000 26 C 8.956150 3.029972 11.059050 1.403609 9.169460 27 C 7.982681 3.768178 9.669790 1.403615 7.768143 28 C 10.003104 4.411597 12.148168 2.425137 10.004575 29 C 9.138490 4.951269 10.892311 2.425992 8.732548 30 C 10.088146 5.212569 12.075765 2.799652 9.808532 31 C 11.323451 6.617428 13.335110 4.228213 10.894340 32 H 4.797790 4.233791 4.856988 5.688929 5.924570 33 H 3.247337 3.775206 6.101400 4.630863 3.889929 34 H 2.645799 4.497218 5.139896 5.981275 4.132591 35 H 6.304747 4.871473 5.719498 4.864056 6.452097 36 H 5.961843 5.803190 4.323039 6.375252 6.415446 37 H 6.876156 4.697791 5.948930 5.370476 7.496865 38 H 3.671177 5.579698 5.076068 5.536361 3.129333 39 H 4.554648 7.206487 3.375042 7.309910 4.103670 40 H 4.637373 8.530623 2.164082 9.965335 5.932465 41 H 5.520206 9.390013 2.146713 9.746081 5.204376 42 H 1.080769 6.922280 4.803374 8.247406 3.149698 43 H 7.584221 1.081200 9.807876 2.945857 8.443373 44 H 3.135141 8.478650 5.778258 8.578722 1.081214 45 H 9.135263 2.738691 11.322552 2.164547 9.573067 46 H 7.324550 4.028947 8.748519 2.148134 7.000786 47 H 10.886032 5.076700 13.148448 3.409854 10.946966 48 H 9.440717 5.892826 11.027250 3.411061 8.805902 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134353 8.076459 7.512715 8.386275 33 H 5.731528 4.910484 6.825346 6.149706 7.007699 34 H 7.024378 6.427534 8.244144 7.740378 8.562620 35 H 6.187671 4.660771 7.125540 5.841400 6.979684 36 H 7.661090 6.340306 8.715451 7.574330 8.680301 37 H 6.510417 5.573915 7.606958 6.818182 7.743873 38 H 6.874746 5.163496 7.721812 6.239468 7.448166 39 H 8.704009 6.881458 9.575352 7.946199 9.241387 40 H 11.149881 10.190482 12.375361 11.514540 12.545499 41 H 11.133038 9.363878 12.047859 10.426331 11.729276 42 H 9.279009 8.530605 10.407903 9.744366 10.622030 43 H 2.927630 4.311123 4.259505 5.312224 5.292655 44 H 9.750787 8.196437 10.477614 9.042345 10.155598 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322543 3.301126 0.000000 34 H 9.925550 2.578089 1.778482 0.000000 35 H 8.218951 3.061666 4.289297 4.727586 0.000000 36 H 9.955214 2.501238 4.743042 4.520136 1.775669 37 H 9.049751 2.483911 4.905943 4.855760 1.774303 38 H 8.613324 4.033232 2.566556 3.473929 3.486811 39 H 10.381134 4.310102 4.507688 4.621381 3.490811 40 H 13.895140 4.521076 6.126002 4.662600 6.452913 41 H 12.859394 5.808302 6.570002 6.159629 5.525935 42 H 11.905163 4.726802 3.641128 2.544267 6.711848 43 H 6.626686 5.172364 4.590710 5.262714 5.934189 44 H 11.147075 6.857672 4.779880 5.184206 7.047449 45 H 4.583095 6.842692 5.943362 7.047387 6.647479 46 H 4.597680 5.562936 4.412178 5.915221 3.817482 47 H 2.673675 8.957272 7.720337 9.090134 8.141645 48 H 2.673386 8.041530 6.636280 8.266497 6.066383 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821818 0.000000 39 H 3.133473 4.671951 2.394814 0.000000 40 H 4.961529 6.181013 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731746 2.501129 4.303173 42 H 6.195800 7.016033 4.496750 5.225018 4.233962 43 H 6.849209 5.674940 6.556679 8.261196 9.375900 44 H 7.091618 8.242642 3.648088 4.460367 6.723915 45 H 7.970087 6.712323 7.409546 9.223195 11.207068 46 H 5.513633 4.974553 4.242444 5.853888 9.416085 47 H 9.700359 8.515570 8.757389 10.637761 13.290268 48 H 7.821836 7.237789 6.324300 7.910279 11.839774 41 42 43 44 45 41 H 0.000000 42 H 5.989937 0.000000 43 H 10.432907 7.586891 0.000000 44 H 5.409548 4.166842 9.274841 0.000000 45 H 11.589673 9.337620 2.281347 10.236758 0.000000 46 H 8.334573 7.935110 4.777519 7.400566 4.298856 47 H 13.105026 11.246244 4.716267 11.429164 2.459481 48 H 10.351813 10.135695 6.332058 8.995362 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938015439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395418834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2401 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2456 923. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001251 -0.000001742 -0.000001285 2 9 0.000000817 -0.000001189 0.000000976 3 9 -0.000000730 0.000000879 0.000002651 4 8 -0.000000555 0.000000775 0.000000591 5 7 0.000000233 -0.000000438 0.000002347 6 7 0.000000244 -0.000000157 -0.000001379 7 7 -0.000000168 0.000000123 0.000002752 8 7 0.000000220 -0.000000510 0.000004122 9 7 -0.000000822 0.000001210 -0.000003371 10 6 -0.000000133 0.000000047 0.000000567 11 6 0.000000102 -0.000000248 -0.000000651 12 6 0.000000472 -0.000000689 0.000001197 13 6 -0.000000299 0.000000222 0.000001143 14 6 -0.000000393 0.000000565 -0.000001259 15 6 0.000000498 -0.000000597 -0.000001161 16 6 0.000000320 -0.000000329 0.000001222 17 6 -0.000000710 0.000001102 0.000001625 18 6 0.000000502 -0.000000686 -0.000001879 19 6 0.000000145 -0.000000174 0.000001884 20 6 -0.000000952 0.000001354 0.000001955 21 6 0.000000709 -0.000001023 0.000003166 22 6 0.000001150 -0.000001549 -0.000001965 23 6 -0.000000529 0.000000666 0.000002249 24 6 0.000000246 -0.000000298 -0.000002170 25 6 -0.000000149 0.000000251 0.000003600 26 6 0.000000483 -0.000000766 -0.000002831 27 6 -0.000000386 0.000000536 -0.000001801 28 6 0.000000311 -0.000000415 -0.000002998 29 6 -0.000000751 0.000000970 -0.000002263 30 6 -0.000000345 0.000000472 -0.000002780 31 6 -0.000000464 0.000000931 -0.000003177 32 1 0.000000543 -0.000000732 -0.000000574 33 1 0.000000566 -0.000000804 0.000000885 34 1 0.000000955 -0.000001330 0.000001083 35 1 -0.000000736 0.000001068 -0.000001307 36 1 -0.000000567 0.000000840 -0.000000880 37 1 -0.000000215 0.000000349 -0.000002075 38 1 -0.000000584 0.000000812 0.000001269 39 1 -0.000001180 0.000001608 0.000001328 40 1 0.000000445 -0.000000679 0.000001981 41 1 -0.000001471 0.000002004 0.000002239 42 1 0.000001045 -0.000001480 0.000003028 43 1 0.000001508 -0.000002113 -0.000002213 44 1 -0.000000586 0.000000746 0.000004199 45 1 0.000001080 -0.000001419 -0.000003046 46 1 -0.000000617 0.000000933 -0.000001437 47 1 0.000000608 -0.000000735 -0.000003567 48 1 -0.000001111 0.000001638 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004199 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000028 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -9.09D-12 DEPred=-4.17D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 9.61D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-6.38395651D-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= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 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0.00000 0.00000 0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.386098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633112 2.627139 2 9 0 -3.562616 -1.017885 1.751501 3 9 0 -6.953652 -0.906184 -1.480706 4 8 0 -0.769904 0.275562 -1.203625 5 7 0 -2.138750 1.986180 0.763999 6 7 0 1.556316 -1.068444 0.257636 7 7 0 -1.855259 2.696688 -0.349358 8 7 0 -3.726395 3.486122 0.631539 9 7 0 8.613574 0.928085 -1.745836 10 6 0 -1.497814 -0.216161 -0.101788 11 6 0 -0.873092 -1.582560 0.305071 12 6 0 -1.381776 0.793729 1.068045 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802277 -2.536241 -0.888870 15 6 0 0.489299 -1.405999 0.914282 16 6 0 -3.934333 -0.803306 0.467788 17 6 0 -3.417788 -0.208296 -1.772192 18 6 0 2.655891 -0.964234 1.077973 19 6 0 -5.274495 -0.973797 0.158913 20 6 0 -4.752355 -0.368210 -2.134181 21 6 0 -3.260883 2.458872 1.325302 22 6 0 2.411825 -1.233722 2.402343 23 6 0 -5.660370 -0.748568 -1.155950 24 6 0 3.943023 -0.572128 0.491624 25 6 0 -2.836153 3.584627 -0.383366 26 6 0 5.139555 -0.645129 1.221761 27 6 0 3.982849 -0.109152 -0.832839 28 6 0 6.342451 -0.258831 0.652498 29 6 0 5.180365 0.278305 -1.413944 30 6 0 6.367816 0.206429 -0.671254 31 6 0 7.605538 0.603992 -1.263518 32 1 0 -1.531103 -2.008900 1.069148 33 1 0 -0.331257 1.063734 1.198449 34 1 0 -1.765295 0.383513 2.000841 35 1 0 -0.133751 -2.135236 -1.652110 36 1 0 -1.794006 -2.674811 -1.327439 37 1 0 -0.424509 -3.511284 -0.570398 38 1 0 -0.985364 1.225228 -1.278093 39 1 0 -2.686363 0.082964 -2.517840 40 1 0 -5.988725 -1.269229 0.918742 41 1 0 -5.088817 -0.202972 -3.151953 42 1 0 -3.686962 2.035990 2.224017 43 1 0 3.095117 -1.209369 3.239907 44 1 0 -2.900663 4.328059 -1.165779 45 1 0 5.137214 -1.017667 2.241101 46 1 0 3.057375 -0.055787 -1.396099 47 1 0 7.264105 -0.319635 1.222216 48 1 0 5.204003 0.638225 -2.437594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545741 4.266734 6.301749 0.000000 5 N 4.998346 3.467990 6.048781 2.944740 0.000000 6 N 2.562173 5.332697 8.687216 3.058257 4.820855 7 N 5.869876 4.596382 6.344623 2.787404 1.350834 8 N 7.094536 4.644052 5.845436 4.734592 2.188148 9 N 9.345255 12.817089 15.677161 9.421754 11.091948 10 C 3.815813 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593750 2.916354 6.358588 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952739 4.110528 6.391148 2.829551 4.997042 15 C 1.749197 4.155668 7.834749 2.983080 4.293728 16 C 5.234937 1.353564 3.594928 3.737805 3.330629 17 C 6.233198 3.618400 3.615847 2.751123 3.589419 18 C 2.536747 6.255106 9.944523 4.298704 5.638448 19 C 6.554624 2.338549 2.347870 4.869163 4.354364 20 C 7.394288 4.115346 2.358422 4.140083 4.557798 21 C 5.883935 3.515754 5.730081 4.167408 1.340777 22 C 1.712540 6.013662 10.143842 5.040272 5.810307 23 C 7.505852 3.595327 1.342716 4.996777 4.854571 24 C 3.975753 7.623688 11.078773 5.079777 6.603567 25 C 7.016613 5.125282 6.190746 3.986492 2.087547 26 C 4.702805 8.726245 12.394238 6.453827 7.752874 27 C 4.966828 8.027369 10.984628 4.782693 6.664404 28 C 6.077177 9.994715 13.481691 7.369964 8.774011 29 C 6.285541 9.388283 12.191876 5.953985 7.824941 30 C 6.759532 10.294764 13.392335 7.157880 8.808469 31 C 8.184087 11.681116 14.638914 8.382092 10.048503 32 H 2.797450 2.361094 6.092765 3.311147 4.052532 33 H 3.241728 3.883386 7.410436 2.565850 2.075255 34 H 3.293172 2.292695 6.379933 3.357240 2.058589 35 H 4.400685 4.958846 6.931883 2.533333 5.181087 36 H 4.822418 3.918323 5.456508 3.125511 5.120332 37 H 3.893454 4.632059 7.088365 3.854929 5.911120 38 H 5.145227 4.566424 6.340697 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331753 3.833090 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762141 5.369354 42 H 5.780646 3.092715 5.749142 4.832915 2.128638 43 H 2.449416 6.824765 11.106478 6.073580 6.613245 44 H 7.958333 6.125996 6.627459 4.578679 3.128731 45 H 4.435367 8.713595 12.651218 6.959355 8.009031 46 H 4.893291 7.393058 10.047438 3.846414 5.986265 47 H 6.780830 10.862117 14.484283 8.413339 9.692287 48 H 7.109437 9.856207 12.292656 6.110790 8.123004 6 7 8 9 10 6 N 0.000000 7 N 5.116982 0.000000 8 N 6.985049 2.255330 0.000000 9 N 7.602955 10.708622 12.824598 0.000000 10 C 3.191125 2.945122 4.383063 10.307879 0.000000 11 C 2.483664 4.439019 5.825758 10.025288 1.556554 12 C 3.571672 2.419601 3.596770 10.384749 1.549791 13 C 4.631379 3.311417 4.125769 11.733303 1.531780 14 C 3.005306 5.365016 6.865200 10.069469 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152136 4.297586 12.858764 2.570171 17 C 5.440751 3.592337 4.418358 12.084939 2.544919 18 C 1.375819 5.982483 7.793494 6.859210 4.382318 19 C 6.832180 5.042021 4.744562 14.146508 3.860738 20 C 6.783099 4.579558 4.853624 13.434257 3.840023 21 C 6.065251 2.199277 1.324105 12.360337 3.507249 22 C 2.314948 6.420903 7.942948 7.768043 4.753039 23 C 7.360782 5.196080 4.986780 14.384180 4.326845 24 C 2.448970 6.709135 8.678074 5.391745 5.484666 25 C 6.430843 1.323535 1.353612 11.832574 4.039359 26 C 3.734747 7.909715 9.799015 4.832230 6.781627 27 C 2.827974 6.495383 8.631504 4.832498 5.530240 28 C 4.870162 8.771617 10.742755 3.509812 7.876581 29 C 4.212083 7.515446 9.685270 3.509885 6.823805 30 C 5.063464 8.597905 10.693304 2.592093 7.897531 31 C 6.457866 9.732510 11.845278 1.163531 9.213755 32 H 3.327937 4.925423 5.933471 10.929981 2.141522 33 H 2.999041 2.717504 4.209076 9.417920 2.165549 34 H 4.022442 3.298834 3.917536 11.047854 2.202771 35 H 2.764326 5.292281 7.051369 9.268679 2.819045 36 H 4.039497 5.460165 6.747505 11.021509 2.763135 37 H 3.252195 6.374544 7.830121 10.137879 3.497058 38 H 3.752271 1.945369 4.033806 9.614921 1.929741 39 H 5.198974 3.496370 4.752025 11.357764 2.709139 40 H 7.576610 5.867036 5.273897 15.005176 4.724269 41 H 7.518785 5.168990 5.457144 13.820708 4.711580 42 H 6.402823 3.227060 2.154165 12.972679 3.908187 43 H 3.358825 7.255778 8.682410 7.738199 5.766142 44 H 7.142340 2.102566 2.149661 12.019732 4.873397 45 H 4.093842 8.330762 10.071662 5.636196 7.082029 46 H 2.452242 5.727632 7.916816 5.653465 4.738218 47 H 5.836950 9.732978 11.645763 3.491018 8.861993 48 H 4.845884 7.644029 9.863169 3.491093 7.148448 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827970 4.486770 17 C 3.560773 3.635429 1.395885 3.611161 4.890497 18 C 3.665164 4.403781 5.861125 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829125 20 C 4.740599 4.792197 2.440261 4.674856 6.151834 21 C 4.803706 2.523871 3.401999 5.991532 5.400928 22 C 3.912917 4.503590 6.154381 4.781118 2.437235 23 C 5.074265 5.062727 2.795202 5.183453 6.522001 24 C 4.924504 5.527325 6.982493 5.318024 3.578015 25 C 5.570222 3.465677 4.006421 6.469715 6.135867 26 C 6.153944 6.679948 8.288189 6.583042 4.722113 27 C 5.200570 5.762618 6.971116 5.365755 4.115718 28 C 7.344183 7.806680 9.382511 7.655687 5.970253 29 C 6.562177 7.034744 8.236539 6.632449 5.501238 30 C 7.522262 7.964060 9.362695 7.679832 6.298477 31 C 8.895428 9.286765 10.656461 8.982915 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187909 2.617946 34 H 2.745379 1.088793 2.861094 4.219336 3.076711 35 H 2.163939 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093194 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745764 3.881457 2.131143 3.614354 4.907270 40 H 5.161829 5.049957 3.426965 5.636668 6.479469 41 H 5.623755 5.704730 3.426533 5.379602 7.006919 42 H 4.969319 2.862406 3.711425 6.238331 5.568110 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419491 4.448424 4.798483 7.183211 6.978389 45 H 6.339644 6.866910 8.569956 6.883337 4.849161 46 H 4.546821 5.147791 6.111171 4.615934 3.708901 47 H 8.285536 8.718636 10.374659 8.627662 6.868262 48 H 7.027458 7.462316 8.476183 6.967867 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786130 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439574 4.090584 6.840105 4.147085 4.710085 22 C 6.648419 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387640 8.613775 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232263 9.085485 25 C 4.602653 4.080858 7.279436 5.197962 4.728858 26 C 9.106533 9.076492 2.508205 10.473305 10.449350 27 C 8.053275 7.460673 2.478545 9.350380 8.835405 28 C 10.292854 10.057035 3.777479 11.649388 11.439941 29 C 9.369552 8.619359 3.758526 10.646395 9.979761 30 C 10.413992 9.856069 4.267157 11.731390 11.230697 31 C 11.753574 11.064912 5.695692 13.054040 12.426614 32 H 2.755105 3.856809 4.315359 3.989104 4.830077 33 H 4.123331 4.468718 3.612509 5.446813 5.718653 34 H 2.909212 4.161340 4.713278 4.189210 5.156163 35 H 4.551091 3.809517 4.075132 5.572790 4.968528 36 H 3.362494 2.986331 5.339819 4.149276 3.837065 37 H 4.553003 4.616683 4.323593 5.522055 5.572664 38 H 3.982395 2.866324 4.858347 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347706 4.591183 7.109610 3.980419 5.090101 43 H 7.567211 8.278962 2.219678 8.921794 9.548359 44 H 5.483423 4.605830 7.994878 5.958152 5.140185 45 H 9.245731 9.484180 2.740928 10.617961 10.833672 46 H 7.274396 6.487869 2.665988 8.525307 7.850749 47 H 11.234238 11.094220 4.655314 12.600597 12.476501 48 H 9.696825 8.688765 4.628169 10.915098 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853823 0.000000 23 C 4.711881 8.834997 0.000000 24 C 7.859914 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229691 8.000091 0.000000 26 C 8.956166 3.029971 11.059051 1.403609 9.169471 27 C 7.982730 3.768179 9.669795 1.403615 7.768193 28 C 10.003129 4.411597 12.148171 2.425137 10.004597 29 C 9.138545 4.951271 10.892317 2.425992 8.732606 30 C 10.088190 5.212570 12.075769 2.799652 9.808575 31 C 11.323500 6.617430 13.335115 4.228214 10.894391 32 H 4.797785 4.233792 4.856990 5.688928 5.924567 33 H 3.247339 3.775204 6.101400 4.630888 3.889929 34 H 2.645799 4.497219 5.139898 5.981294 4.132591 35 H 6.304741 4.871476 5.719488 4.864051 6.452094 36 H 5.961834 5.803192 4.323031 6.375247 6.415443 37 H 6.876151 4.697794 5.948926 5.370462 7.496863 38 H 3.671175 5.579690 5.076069 5.536370 3.129332 39 H 4.554641 7.206482 3.375042 7.309910 4.103665 40 H 4.637365 8.530626 2.164082 9.965340 5.932462 41 H 5.520197 9.390010 2.146713 9.746080 5.204371 42 H 1.080769 6.922285 4.803361 8.247433 3.149698 43 H 7.584222 1.081200 9.807877 2.945858 8.443368 44 H 3.135141 8.478646 5.778254 8.578745 1.081214 45 H 9.135263 2.738689 11.322552 2.164548 9.573062 46 H 7.324610 4.028948 8.748526 2.148133 7.000852 47 H 10.886051 5.076699 13.148450 3.409854 10.946980 48 H 9.440785 5.892828 11.027257 3.411061 8.805978 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731540 4.910530 6.825366 6.149753 7.007734 34 H 7.024388 6.427567 8.244160 7.740414 8.562647 35 H 6.187674 4.660753 7.125539 5.841381 6.979673 36 H 7.661090 6.340291 8.715449 7.574314 8.680292 37 H 6.510413 5.573883 7.606949 6.818149 7.743851 38 H 6.874747 5.163523 7.721819 6.239498 7.448185 39 H 8.704007 6.881463 9.575351 7.946203 9.241389 40 H 11.149886 10.190491 12.375367 11.514550 12.545507 41 H 11.133035 9.363878 12.047857 10.426332 11.729276 42 H 9.279027 8.530652 10.407930 9.744419 10.622074 43 H 2.927628 4.311126 4.259505 5.312227 5.292657 44 H 9.750798 8.196489 10.477636 9.042405 10.155643 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322581 3.301125 0.000000 34 H 9.925580 2.578088 1.778482 0.000000 35 H 8.218939 3.061666 4.289301 4.727587 0.000000 36 H 9.955203 2.501237 4.743044 4.520135 1.775669 37 H 9.049727 2.483912 4.905946 4.855761 1.774302 38 H 8.613347 4.033232 2.566554 3.473929 3.486811 39 H 10.381137 4.310105 4.507687 4.621382 3.490806 40 H 13.895150 4.521077 6.126002 4.662602 6.452904 41 H 12.859394 5.808305 6.570001 6.159631 5.525925 42 H 11.905212 4.726795 3.641131 2.544267 6.711840 43 H 6.626689 5.172364 4.590706 5.262713 5.934193 44 H 11.147129 6.857671 4.779879 5.184206 7.047446 45 H 4.583095 6.842694 5.943360 7.047386 6.647490 46 H 4.597681 5.562933 4.412237 5.915262 3.817451 47 H 2.673675 8.957272 7.720350 9.090145 8.141648 48 H 2.673387 8.041527 6.636336 8.266540 6.066356 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133477 4.671951 2.394815 0.000000 40 H 4.961518 6.181008 6.006831 4.954202 0.000000 41 H 4.504955 6.274163 4.731747 2.501128 4.303173 42 H 6.195787 7.016025 4.496749 5.225009 4.233950 43 H 6.849211 5.674945 6.556669 8.261191 9.375904 44 H 7.091616 8.242640 3.648088 4.460362 6.723912 45 H 7.970095 6.712333 7.409539 9.223191 11.207071 46 H 5.513611 4.974510 4.242484 5.853895 9.416096 47 H 9.700360 8.515566 8.757391 10.637759 13.290273 48 H 7.821814 7.237747 6.324340 7.910286 11.839786 41 42 43 44 45 41 H 0.000000 42 H 5.989925 0.000000 43 H 10.432903 7.586895 0.000000 44 H 5.409542 4.166842 9.274834 0.000000 45 H 11.589671 9.337623 2.281342 10.236752 0.000000 46 H 8.334575 7.935166 4.777523 7.400633 4.298856 47 H 13.105024 11.246264 4.716267 11.429177 2.459480 48 H 10.351814 10.135760 6.332062 8.995443 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934583429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391986560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3422 3131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 593. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001208 -0.000001717 -0.000001582 2 9 0.000000806 -0.000001212 0.000001055 3 9 -0.000000618 0.000000887 0.000002699 4 8 -0.000000519 0.000000690 0.000000466 5 7 0.000000380 -0.000000727 0.000002466 6 7 0.000000113 -0.000000102 -0.000001448 7 7 -0.000000111 0.000000264 0.000002517 8 7 0.000000426 -0.000000448 0.000004068 9 7 -0.000000777 0.000001252 -0.000003410 10 6 0.000000084 -0.000000066 0.000000661 11 6 0.000000152 -0.000000086 -0.000000589 12 6 0.000000590 -0.000000726 0.000001219 13 6 -0.000000167 0.000000311 0.000001035 14 6 -0.000000354 0.000000482 -0.000001313 15 6 0.000000388 -0.000000684 -0.000000914 16 6 0.000000055 -0.000000409 0.000001444 17 6 -0.000000879 0.000001107 0.000001408 18 6 0.000000394 -0.000000774 -0.000001867 19 6 0.000000178 -0.000000163 0.000001889 20 6 -0.000001046 0.000001315 0.000002045 21 6 0.000000533 -0.000000843 0.000003066 22 6 0.000001170 -0.000001593 -0.000001752 23 6 -0.000000505 0.000000731 0.000002075 24 6 0.000000381 -0.000000267 -0.000002164 25 6 -0.000000481 0.000000270 0.000003786 26 6 0.000000762 -0.000000756 -0.000002770 27 6 -0.000000342 0.000000668 -0.000002126 28 6 0.000000277 -0.000000371 -0.000003148 29 6 -0.000000495 0.000000946 -0.000002081 30 6 -0.000000219 0.000000574 -0.000002941 31 6 -0.000000931 0.000000743 -0.000002922 32 1 0.000000549 -0.000000723 -0.000000578 33 1 0.000000550 -0.000000787 0.000000898 34 1 0.000000908 -0.000001373 0.000001073 35 1 -0.000000734 0.000001075 -0.000001308 36 1 -0.000000574 0.000000842 -0.000000879 37 1 -0.000000233 0.000000382 -0.000002064 38 1 -0.000000623 0.000000845 0.000001329 39 1 -0.000001126 0.000001605 0.000001346 40 1 0.000000445 -0.000000674 0.000001983 41 1 -0.000001461 0.000001999 0.000002254 42 1 0.000001034 -0.000001464 0.000003054 43 1 0.000001570 -0.000002089 -0.000002211 44 1 -0.000000545 0.000000694 0.000004211 45 1 0.000001045 -0.000001455 -0.000003019 46 1 -0.000000649 0.000000937 -0.000001426 47 1 0.000000557 -0.000000755 -0.000003563 48 1 -0.000001166 0.000001645 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004211 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000052 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 3.64D-12 DEPred=-2.39D-12 R=-1.52D+00 Trust test=-1.52D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.23636784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 -0.00000 1.90685 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09294 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 -0.00001 -0.00001 3.12620 D5 -2.85307 0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00001 0.00001 3.00615 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01168 0.00000 0.00000 0.00001 0.00001 -1.01166 D11 1.06825 0.00000 0.00000 0.00002 0.00002 1.06827 D12 3.13611 0.00000 0.00000 0.00002 0.00002 3.13612 D13 1.94709 0.00000 0.00000 0.00003 0.00003 1.94713 D14 -2.25616 0.00000 0.00000 0.00004 0.00004 -2.25613 D15 -0.18831 0.00000 0.00000 0.00004 0.00004 -0.18827 D16 -0.02039 -0.00000 0.00000 0.00000 0.00000 -0.02039 D17 3.12985 0.00000 0.00000 0.00000 0.00000 3.12985 D18 -2.99381 -0.00000 0.00000 -0.00002 -0.00002 -2.99383 D19 0.15643 0.00000 0.00000 -0.00002 -0.00002 0.15642 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12686 0.00000 0.00000 0.00000 0.00000 3.12686 D22 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12777 0.00000 0.00000 0.00001 0.00001 -3.12776 D24 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D25 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D26 0.01769 0.00000 0.00000 0.00000 0.00000 0.01769 D27 -3.13301 -0.00000 0.00000 -0.00000 -0.00000 -3.13301 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 -0.93648 0.00000 0.00000 0.00002 0.00002 -0.93646 D31 1.22130 0.00000 0.00000 0.00002 0.00002 1.22132 D32 -3.01178 0.00000 0.00000 0.00002 0.00002 -3.01176 D33 -3.00713 0.00000 0.00000 0.00002 0.00002 -3.00712 D34 -0.84935 0.00000 0.00000 0.00002 0.00002 -0.84933 D35 1.20075 0.00000 0.00000 0.00002 0.00002 1.20077 D36 1.16897 0.00000 0.00000 0.00002 0.00002 1.16899 D37 -2.95643 0.00000 0.00000 0.00002 0.00002 -2.95642 D38 -0.90633 0.00000 0.00000 0.00002 0.00002 -0.90631 D39 1.23636 0.00000 0.00000 -0.00001 -0.00001 1.23636 D40 -0.84473 0.00000 0.00000 -0.00001 -0.00001 -0.84474 D41 -2.95500 0.00000 0.00000 -0.00001 -0.00001 -2.95501 D42 -2.98963 -0.00000 0.00000 -0.00000 -0.00000 -2.98963 D43 1.21246 -0.00000 0.00000 -0.00001 -0.00001 1.21246 D44 -0.89780 -0.00000 0.00000 -0.00001 -0.00001 -0.89781 D45 -0.88602 0.00000 0.00000 -0.00000 -0.00000 -0.88603 D46 -2.96712 0.00000 0.00000 -0.00001 -0.00001 -2.96713 D47 1.20580 0.00000 0.00000 -0.00001 -0.00001 1.20579 D48 -3.05703 0.00000 0.00000 0.00000 0.00000 -3.05703 D49 0.07323 0.00000 0.00000 0.00000 0.00000 0.07323 D50 1.15573 0.00000 0.00000 0.00000 0.00000 1.15574 D51 -1.99719 0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.95578 0.00000 0.00000 0.00000 0.00000 -0.95578 D53 2.17448 0.00000 0.00000 0.00000 0.00000 2.17448 D54 1.11578 -0.00000 0.00000 0.00001 0.00001 1.11579 D55 -0.98277 -0.00000 0.00000 0.00001 0.00001 -0.98277 D56 -3.07507 -0.00000 0.00000 0.00001 0.00001 -3.07506 D57 -1.05355 -0.00000 0.00000 0.00001 0.00001 -1.05354 D58 3.13108 -0.00000 0.00000 0.00001 0.00001 3.13109 D59 1.03879 -0.00000 0.00000 0.00001 0.00001 1.03880 D60 -3.12176 0.00000 0.00000 0.00001 0.00001 -3.12176 D61 1.06287 0.00000 0.00000 0.00001 0.00001 1.06288 D62 -1.02942 0.00000 0.00000 0.00001 0.00001 -1.02941 D63 1.87919 0.00000 0.00000 0.00005 0.00005 1.87924 D64 -1.25126 0.00000 0.00000 0.00005 0.00005 -1.25121 D65 -2.23765 0.00000 0.00000 0.00005 0.00005 -2.23759 D66 0.91509 0.00000 0.00000 0.00005 0.00005 0.91514 D67 -0.15526 0.00000 0.00000 0.00005 0.00005 -0.15521 D68 2.99748 0.00000 0.00000 0.00005 0.00005 2.99753 D69 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D70 3.12623 -0.00000 0.00000 -0.00000 -0.00000 3.12623 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D73 -3.12844 0.00000 0.00000 0.00000 0.00000 -3.12844 D74 0.01973 0.00000 0.00000 0.00000 0.00000 0.01973 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D77 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D85 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D86 -3.12641 0.00000 0.00000 0.00001 0.00001 -3.12641 D87 3.13050 -0.00000 0.00000 -0.00001 -0.00001 3.13049 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96769 0.00000 0.00000 0.00006 0.00006 -2.96763 D90 0.17594 0.00000 0.00000 0.00007 0.00007 0.17601 D91 0.18847 0.00000 0.00000 0.00007 0.00007 0.18855 D92 -2.95108 0.00000 0.00000 0.00008 0.00008 -2.95100 D93 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00001 0.00001 -3.13171 D102 0.02247 0.00000 0.00000 0.00001 0.00001 0.02248 D103 0.00784 0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12115 D105 3.13344 -0.00000 0.00000 -0.00001 -0.00001 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000505 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-3.022433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761747 -1.633203 2.627129 2 9 0 -3.562602 -1.017839 1.751527 3 9 0 -6.953682 -0.906147 -1.480633 4 8 0 -0.769909 0.275487 -1.203675 5 7 0 -2.138687 1.986179 0.763933 6 7 0 1.556298 -1.068461 0.257638 7 7 0 -1.855207 2.696651 -0.349450 8 7 0 -3.726281 3.486178 0.631487 9 7 0 8.613522 0.928253 -1.745773 10 6 0 -1.497809 -0.216196 -0.101813 11 6 0 -0.873105 -1.582595 0.305071 12 6 0 -1.381736 0.793718 1.067995 13 6 0 -2.971748 -0.418658 -0.466321 14 6 0 -0.802301 -2.536301 -0.888852 15 6 0 0.489286 -1.406042 0.914281 16 6 0 -3.934332 -0.803282 0.467814 17 6 0 -3.417809 -0.208339 -1.772189 18 6 0 2.655876 -0.964270 1.077973 19 6 0 -5.274502 -0.973753 0.158962 20 6 0 -4.752384 -0.368234 -2.134154 21 6 0 -3.260784 2.458927 1.325260 22 6 0 2.411820 -1.233799 2.402337 23 6 0 -5.660392 -0.748548 -1.155901 24 6 0 3.943002 -0.572129 0.491633 25 6 0 -2.836070 3.584624 -0.383449 26 6 0 5.139548 -0.645218 1.221740 27 6 0 3.982806 -0.109027 -0.832787 28 6 0 6.342436 -0.258878 0.652492 29 6 0 5.180315 0.278473 -1.413877 30 6 0 6.367779 0.206512 -0.671216 31 6 0 7.605493 0.604120 -1.263465 32 1 0 -1.531122 -2.008913 1.069155 33 1 0 -0.331209 1.063702 1.198383 34 1 0 -1.765254 0.383529 2.000802 35 1 0 -0.133763 -2.135321 -1.652095 36 1 0 -1.794030 -2.674860 -1.327425 37 1 0 -0.424553 -3.511344 -0.570359 38 1 0 -0.985354 1.225155 -1.278160 39 1 0 -2.686387 0.082887 -2.517854 40 1 0 -5.988728 -1.269152 0.918809 41 1 0 -5.088858 -0.203016 -3.151926 42 1 0 -3.686851 2.036085 2.224001 43 1 0 3.095116 -1.209459 3.239897 44 1 0 -2.900577 4.328038 -1.165880 45 1 0 5.137220 -1.017860 2.241042 46 1 0 3.057322 -0.055597 -1.396023 47 1 0 7.264102 -0.319749 1.222184 48 1 0 5.203937 0.638492 -2.437492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770984 4.686017 0.000000 4 O 4.545781 4.266738 6.301748 0.000000 5 N 4.998394 3.467997 6.048785 2.944741 0.000000 6 N 2.562173 5.332674 8.687215 3.058247 4.820796 7 N 5.869932 4.596383 6.344618 2.787401 1.350834 8 N 7.094579 4.644077 5.845484 4.734606 2.188149 9 N 9.345250 12.817034 15.677154 9.421716 11.091791 10 C 3.815839 2.888057 5.669544 1.409146 2.451672 11 C 2.840292 3.105572 6.373361 2.395712 3.814236 12 C 3.593795 2.916356 6.358588 2.409021 1.444781 13 C 4.998353 2.372125 4.137907 2.423556 2.826792 14 C 3.952715 4.110546 6.391174 2.829543 4.997044 15 C 1.749195 4.155657 7.834749 2.983095 4.293718 16 C 5.234937 1.353564 3.594927 3.737807 3.330634 17 C 6.233211 3.618402 3.615846 2.751122 3.589425 18 C 2.536746 6.255079 9.944519 4.298711 5.638405 19 C 6.554618 2.338548 2.347869 4.869163 4.354368 20 C 7.394295 4.115347 2.358422 4.140082 4.557804 21 C 5.883974 3.515778 5.730118 4.167420 1.340777 22 C 1.712541 6.013644 10.143838 5.040304 5.810313 23 C 7.505851 3.595327 1.342716 4.996775 4.854575 24 C 3.975752 7.623653 11.078770 5.079769 6.603487 25 C 7.016665 5.125294 6.190765 3.986500 2.087548 26 C 4.702805 8.726221 12.394237 6.453837 7.752841 27 C 4.966825 8.027316 10.984621 4.782647 6.664239 28 C 6.077175 9.994683 13.481689 7.369963 8.773947 29 C 6.285537 9.388227 12.191869 5.953936 7.824762 30 C 6.759529 10.294717 13.392330 7.157853 8.808339 31 C 8.184082 11.681065 14.638909 8.382059 10.048356 32 H 2.797443 2.361095 6.092756 3.311146 4.052537 33 H 3.241785 3.883386 7.410437 2.565857 2.075256 34 H 3.293210 2.292691 6.379925 3.357241 2.058588 35 H 4.400661 4.958866 6.931924 2.533329 5.181088 36 H 4.822400 3.918355 5.456540 3.125490 5.120337 37 H 3.893411 4.632070 7.088383 3.854925 5.911120 38 H 5.145276 4.566425 6.340693 0.976645 2.465660 39 H 6.426931 4.495215 4.501536 2.331748 3.833095 40 H 6.972790 2.577337 2.611557 5.841825 5.044203 41 H 8.347005 5.199735 2.600997 4.762139 5.369360 42 H 5.780676 3.092754 5.749194 4.832931 2.128638 43 H 2.449419 6.824747 11.106473 6.073617 6.613259 44 H 7.958388 6.126006 6.627476 4.578684 3.128731 45 H 4.435366 8.713583 12.651216 6.959382 8.009053 46 H 4.893287 7.392995 10.047428 3.846337 5.986048 47 H 6.780829 10.862092 14.484283 8.413348 9.692251 48 H 7.109433 9.856141 12.292648 6.110721 8.122777 6 7 8 9 10 6 N 0.000000 7 N 5.116932 0.000000 8 N 6.984994 2.255330 0.000000 9 N 7.602955 10.708465 12.824394 0.000000 10 C 3.191102 2.945120 4.383080 10.307831 0.000000 11 C 2.483664 4.439016 5.825772 10.025289 1.556552 12 C 3.571615 2.419603 3.596772 10.384631 1.549791 13 C 4.631368 3.311415 4.125803 11.733271 1.531781 14 C 3.005326 5.365011 6.865227 10.069517 2.546772 15 C 1.297557 4.891396 6.464117 8.861604 2.529176 16 C 5.501047 4.152134 4.297621 12.858726 2.570174 17 C 5.440749 3.592335 4.418401 12.084927 2.544920 18 C 1.375818 5.982453 7.793444 6.859207 4.382306 19 C 6.832170 5.042016 4.744603 14.146478 3.860739 20 C 6.783101 4.579555 4.853674 13.434253 3.840024 21 C 6.065193 2.199277 1.324105 12.360152 3.507265 22 C 2.314948 6.420925 7.942945 7.768036 4.753050 23 C 7.360779 5.196075 4.986827 14.384166 4.326846 24 C 2.448970 6.709066 8.677980 5.391742 5.484642 25 C 6.430793 1.323536 1.353611 11.832387 4.039369 26 C 3.734743 7.909697 9.798967 4.832229 6.781619 27 C 2.827982 6.495217 8.631317 4.832496 5.530186 28 C 4.870159 8.771567 10.742670 3.509812 7.876563 29 C 4.212089 7.515261 9.685058 3.509883 6.823749 30 C 5.063465 8.597780 10.693143 2.592092 7.897492 31 C 6.457866 9.732365 11.845092 1.163531 9.213710 32 H 3.327939 4.925424 5.933490 10.929985 2.141521 33 H 2.998967 2.717513 4.209070 9.417782 2.165550 34 H 4.022388 3.298835 3.917535 11.047739 2.202769 35 H 2.764341 5.292278 7.051396 9.268724 2.819049 36 H 4.039511 5.460156 6.747542 11.021551 2.763132 37 H 3.252235 6.374540 7.830144 10.137969 3.497057 38 H 3.752246 1.945365 4.033815 9.614844 1.929740 39 H 5.198975 3.496369 4.752064 11.357759 2.709137 40 H 7.576599 5.867032 5.273934 15.005142 4.724271 41 H 7.518792 5.168988 5.457195 13.820718 4.711581 42 H 6.402765 3.227060 2.154164 12.972492 3.908208 43 H 3.358825 7.255812 8.682412 7.738186 5.766156 44 H 7.142293 2.102566 2.149661 12.019538 4.873404 45 H 4.093831 8.330803 10.071677 5.636198 7.082037 46 H 2.452257 5.727401 7.916580 5.653462 4.738142 47 H 5.836946 9.732959 11.645708 3.491019 8.861984 48 H 4.845894 7.643785 9.862898 3.491089 7.148377 11 12 13 14 15 11 C 0.000000 12 C 2.547081 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905640 3.060955 0.000000 15 C 1.502804 2.891937 3.854835 2.489372 0.000000 16 C 3.163056 3.070241 1.395390 3.827991 4.486764 17 C 3.560773 3.635431 1.395885 3.611173 4.890502 18 C 3.665162 4.403741 5.861117 4.277695 2.217221 19 C 4.445709 4.370804 2.449854 4.851809 5.829120 20 C 4.740601 4.792198 2.440261 4.674874 6.151838 21 C 4.803717 2.523872 3.402029 5.991555 5.400919 22 C 3.912917 4.503594 6.154385 4.781110 2.437235 23 C 5.074267 5.062727 2.795202 5.183476 6.522001 24 C 4.924504 5.527257 6.982478 5.318046 3.578016 25 C 5.570228 3.465679 4.006438 6.469727 6.135866 26 C 6.153938 6.679919 8.288184 6.583036 4.722109 27 C 5.200577 5.762485 6.971083 5.365823 4.115723 28 C 7.344179 7.806628 9.382500 7.655695 5.970250 29 C 6.562184 7.034606 8.236503 6.632518 5.501242 30 C 7.522264 7.963959 9.362670 7.679872 6.298477 31 C 8.895429 9.286653 10.656432 8.982960 7.708679 32 H 1.094787 2.806610 2.638560 2.154788 2.114117 33 H 2.845092 1.092474 3.455586 4.187899 2.617932 34 H 2.745374 1.088794 2.861089 4.219335 3.076694 35 H 2.163939 4.187553 3.522379 1.090994 2.739767 36 H 2.169375 4.235453 2.686814 1.093194 3.442191 37 H 2.165098 4.704675 4.007958 1.093087 2.733414 38 H 3.225319 2.418202 2.703140 3.785977 3.728883 39 H 3.745761 3.881457 2.131142 3.614356 4.907277 40 H 5.161833 5.049957 3.426966 5.636695 6.479462 41 H 5.623756 5.704732 3.426533 5.379618 7.006926 42 H 4.969336 2.862408 3.711464 6.238365 5.568099 43 H 4.949668 5.363961 7.153199 5.830689 3.498211 44 H 6.419496 4.448426 4.798497 7.183221 6.978390 45 H 6.339631 6.866924 8.569960 6.883299 4.849151 46 H 4.546835 5.147617 6.111125 4.616038 3.708911 47 H 8.285530 8.718606 10.374654 8.627655 6.868257 48 H 7.027470 7.462146 8.476138 6.967962 6.135343 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620352 6.751630 0.000000 19 C 1.385823 2.786129 7.983456 0.000000 20 C 2.762013 1.392004 8.096625 2.428507 0.000000 21 C 3.439606 4.090618 6.840051 4.147120 4.710123 22 C 6.648411 7.243122 1.373371 8.011236 8.523777 23 C 2.370386 2.387639 8.613771 1.388702 1.387840 24 C 7.880762 7.709655 1.467741 9.232246 9.085487 25 C 4.602668 4.080880 7.279400 5.197977 4.728881 26 C 9.106519 9.076499 2.508204 10.473293 10.449357 27 C 8.053238 7.460660 2.478546 9.350352 8.835400 28 C 10.292835 10.057038 3.777478 11.649372 11.439947 29 C 9.369512 8.619345 3.758526 10.646365 9.979757 30 C 10.413961 9.856063 4.267155 11.731365 11.230697 31 C 11.753539 11.064902 5.695690 13.054013 12.426612 32 H 2.755100 3.856798 4.315358 3.989097 4.830067 33 H 4.123331 4.468723 3.612458 5.446812 5.718656 34 H 2.909205 4.161335 4.713234 4.189202 5.156157 35 H 4.551118 3.809546 4.075134 5.572824 4.968565 36 H 3.362526 2.986336 5.339825 4.149312 3.837081 37 H 4.553015 4.616689 4.323613 5.522072 5.572675 38 H 3.982394 2.866323 4.858344 5.029644 4.178772 39 H 3.355127 1.084346 6.524284 3.870423 2.149204 40 H 2.154292 3.869938 8.651443 1.083857 3.414789 41 H 3.846527 2.167050 8.857339 3.404480 1.084607 42 H 3.347753 4.591226 7.109550 3.980471 5.090150 43 H 7.567203 8.278976 2.219677 8.921784 9.548369 44 H 5.483435 4.605850 7.994847 5.958165 5.140206 45 H 9.245726 9.484190 2.740925 10.617954 10.833680 46 H 7.274349 6.487847 2.665990 8.525273 7.850738 47 H 11.234225 11.094228 4.655314 12.600585 12.476509 48 H 9.696777 8.688743 4.628170 10.915063 10.011685 21 22 23 24 25 21 C 0.000000 22 C 6.853813 0.000000 23 C 4.711918 8.834995 0.000000 24 C 7.859821 2.536359 9.745290 0.000000 25 C 2.089800 7.649716 5.229709 8.000012 0.000000 26 C 8.956116 3.029973 11.059049 1.403609 9.169443 27 C 7.982554 3.768174 9.669782 1.403615 7.768014 28 C 10.003046 4.411595 12.148167 2.425136 10.004532 29 C 9.138348 4.951264 10.892303 2.425992 8.732402 30 C 10.088039 5.212565 12.075760 2.799650 9.808430 31 C 11.323329 6.617423 13.335104 4.228211 10.894222 32 H 4.797803 4.233789 4.856981 5.688930 5.924576 33 H 3.247331 3.775212 6.101401 4.630802 3.889931 34 H 2.645797 4.497213 5.139890 5.981226 4.132591 35 H 6.304762 4.871463 5.719527 4.864068 6.452108 36 H 5.961868 5.803185 4.323061 6.375264 6.415456 37 H 6.876170 4.697781 5.948942 5.370508 7.496873 38 H 3.671182 5.579723 5.076065 5.536343 3.129338 39 H 4.554670 7.206501 3.375042 7.309916 4.103688 40 H 4.637397 8.530611 2.164082 9.965320 5.932476 41 H 5.520235 9.390022 2.146713 9.746090 5.204396 42 H 1.080769 6.922264 4.803414 8.247336 3.149697 43 H 7.584218 1.081200 9.807875 2.945854 8.443390 44 H 3.135141 8.478665 5.778271 8.578670 1.081214 45 H 9.135271 2.738695 11.322552 2.164547 9.573096 46 H 7.324390 4.028942 8.748508 2.148134 7.000614 47 H 10.885995 5.076700 13.148449 3.409853 10.946948 48 H 9.440540 5.892821 11.027240 3.411060 8.805709 26 27 28 29 30 26 C 0.000000 27 C 2.417981 0.000000 28 C 1.385728 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717246 2.451727 2.451562 1.428561 32 H 6.810344 6.134359 8.076457 7.512721 8.386277 33 H 5.731504 4.910364 6.825303 6.149584 7.007612 34 H 7.024354 6.427444 8.244105 7.740285 8.562549 35 H 6.187660 4.660823 7.125539 5.841453 6.979710 36 H 7.661083 6.340348 8.715454 7.574375 8.680326 37 H 6.510416 5.573998 7.606974 6.818269 7.743927 38 H 6.874752 5.163431 7.721805 6.239399 7.448126 39 H 8.704020 6.881455 9.575361 7.946196 9.241390 40 H 11.149869 10.190460 12.375346 11.514517 12.545479 41 H 11.133049 9.363885 12.047871 10.426340 11.729287 42 H 9.278967 8.530481 10.407838 9.744228 10.621921 43 H 2.927632 4.311114 4.259503 5.312213 5.292646 44 H 9.750775 8.196308 10.477575 9.042195 10.155496 45 H 1.085286 3.406915 2.133564 3.878243 3.390370 46 H 3.396469 1.084717 3.876817 2.149191 3.398996 47 H 2.149339 3.877397 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785029 0.000000 33 H 8.322448 3.301130 0.000000 34 H 9.925472 2.578093 1.778482 0.000000 35 H 8.218981 3.061666 4.289284 4.727582 0.000000 36 H 9.955242 2.501240 4.743037 4.520140 1.775670 37 H 9.049811 2.483908 4.905936 4.855758 1.774303 38 H 8.613277 4.033231 2.566562 3.473928 3.486809 39 H 10.381135 4.310093 4.507691 4.621377 3.490828 40 H 13.895118 4.521073 6.126001 4.662595 6.452939 41 H 12.859405 5.808294 6.570006 6.159626 5.525963 42 H 11.905039 4.726822 3.641120 2.544267 6.711869 43 H 6.626676 5.172362 4.590724 5.262715 5.934178 44 H 11.146954 6.857678 4.779883 5.184206 7.047459 45 H 4.583095 6.842682 5.943379 7.047394 6.647443 46 H 4.597679 5.562947 4.412020 5.915108 3.817571 47 H 2.673674 8.957268 7.720314 9.090111 8.141632 48 H 2.673385 8.041539 6.636131 8.266383 6.066459 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983278 4.821816 0.000000 39 H 3.133463 4.671951 2.394813 0.000000 40 H 4.961559 6.181026 6.006829 4.954202 0.000000 41 H 4.504965 6.274174 4.731746 2.501130 4.303173 42 H 6.195837 7.016053 4.496757 5.225045 4.234000 43 H 6.849203 5.674927 6.556708 8.261213 9.375886 44 H 7.091624 8.242648 3.648091 4.460384 6.723923 45 H 7.970059 6.712284 7.409576 9.223208 11.207059 46 H 5.513698 4.974673 4.242340 5.853877 9.416060 47 H 9.700351 8.515568 8.757395 10.637774 13.290256 48 H 7.821899 7.237903 6.324203 7.910270 11.839747 41 42 43 44 45 41 H 0.000000 42 H 5.989974 0.000000 43 H 10.432917 7.586876 0.000000 44 H 5.409566 4.166841 9.274863 0.000000 45 H 11.589683 9.337618 2.281362 10.236793 0.000000 46 H 8.334577 7.934959 4.777508 7.400391 4.298857 47 H 13.105040 11.246197 4.716269 11.429150 2.459483 48 H 10.351820 10.135526 6.332045 8.995160 4.963530 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865681 0.0628072 0.0601895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1942918662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1400322987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2455 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 5 cycles NFock= 5 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 0.000001501 -0.000001733 -0.000001001 2 9 0.000001026 -0.000001176 0.000001086 3 9 -0.000000720 0.000000916 0.000002610 4 8 -0.000000642 0.000001002 0.000000914 5 7 0.000000003 0.000000025 0.000002111 6 7 -0.000000140 -0.000000469 -0.000001367 7 7 -0.000000174 0.000000127 0.000002655 8 7 -0.000000150 -0.000000880 0.000004195 9 7 -0.000000843 0.000001119 -0.000003295 10 6 -0.000000339 0.000000337 0.000000269 11 6 0.000000320 -0.000000653 -0.000000582 12 6 0.000000289 -0.000000991 0.000001079 13 6 -0.000000221 0.000000159 0.000001640 14 6 -0.000000423 0.000000895 -0.000001082 15 6 0.000000492 -0.000000360 -0.000001812 16 6 0.000000634 -0.000000168 0.000000822 17 6 -0.000000670 0.000001138 0.000001609 18 6 0.000001121 -0.000000390 -0.000001612 19 6 -0.000000228 -0.000000174 0.000001585 20 6 -0.000000820 0.000001386 0.000001868 21 6 0.000000528 -0.000000752 0.000003439 22 6 0.000000936 -0.000001561 -0.000002156 23 6 -0.000000610 0.000000495 0.000002600 24 6 -0.000000073 -0.000000373 -0.000002310 25 6 0.000000690 0.000000025 0.000003481 26 6 0.000000146 -0.000000777 -0.000002816 27 6 -0.000000410 0.000000298 -0.000001254 28 6 0.000000490 -0.000000255 -0.000003304 29 6 -0.000000781 0.000001038 -0.000002458 30 6 -0.000000428 0.000000267 -0.000002408 31 6 -0.000000033 0.000001193 -0.000003489 32 1 0.000000436 -0.000000758 -0.000000559 33 1 0.000000607 -0.000000847 0.000000795 34 1 0.000001028 -0.000001228 0.000001213 35 1 -0.000000780 0.000001010 -0.000001296 36 1 -0.000000621 0.000000814 -0.000000943 37 1 -0.000000183 0.000000261 -0.000002114 38 1 -0.000000549 0.000000726 0.000001194 39 1 -0.000001269 0.000001628 0.000001255 40 1 0.000000494 -0.000000666 0.000001968 41 1 -0.000001418 0.000002002 0.000002314 42 1 0.000001066 -0.000001662 0.000003112 43 1 0.000001431 -0.000002162 -0.000002172 44 1 -0.000000659 0.000000767 0.000004236 45 1 0.000001108 -0.000001384 -0.000003050 46 1 -0.000000701 0.000000920 -0.000001466 47 1 0.000000592 -0.000000717 -0.000003588 48 1 -0.000001055 0.000001592 -0.000001912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000630 RMS 0.000000139 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= 6.73D-11 DEPred=-3.02D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.14907913D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28164 0.71836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63691 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 -0.00000 0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 -0.00000 0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 0.00000 1.85977 A3 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92268 0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90960 -0.00000 -0.00000 0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90685 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 -0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 -0.00000 0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 -0.00000 -0.00000 -0.00000 1.89985 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 -0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 -0.00000 0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 0.00000 -0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 -0.00000 0.00000 1.92273 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 -0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09293 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 A49 2.11127 0.00000 -0.00000 0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 -0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 0.00000 -0.00000 2.09464 A54 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-9.422826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633141 2.627135 2 9 0 -3.562612 -1.017869 1.751509 3 9 0 -6.953661 -0.906170 -1.480683 4 8 0 -0.769905 0.275539 -1.203641 5 7 0 -2.138730 1.986179 0.763979 6 7 0 1.556310 -1.068450 0.257636 7 7 0 -1.855243 2.696676 -0.349385 8 7 0 -3.726361 3.486137 0.631523 9 7 0 8.613558 0.928137 -1.745817 10 6 0 -1.497812 -0.216172 -0.101796 11 6 0 -0.873096 -1.582571 0.305070 12 6 0 -1.381763 0.793725 1.068030 13 6 0 -2.971744 -0.418645 -0.466322 14 6 0 -0.802285 -2.536260 -0.888865 15 6 0 0.489295 -1.406013 0.914281 16 6 0 -3.934332 -0.803297 0.467796 17 6 0 -3.417794 -0.208309 -1.772191 18 6 0 2.655887 -0.964245 1.077973 19 6 0 -5.274497 -0.973782 0.158928 20 6 0 -4.752363 -0.368216 -2.134173 21 6 0 -3.260853 2.458887 1.325290 22 6 0 2.411823 -1.233746 2.402341 23 6 0 -5.660377 -0.748560 -1.155935 24 6 0 3.943017 -0.572129 0.491627 25 6 0 -2.836129 3.584625 -0.383390 26 6 0 5.139553 -0.645153 1.221756 27 6 0 3.982836 -0.109117 -0.832824 28 6 0 6.342446 -0.258842 0.652497 29 6 0 5.180350 0.278354 -1.413924 30 6 0 6.367804 0.206455 -0.671242 31 6 0 7.605523 0.604032 -1.263502 32 1 0 -1.531109 -2.008904 1.069150 33 1 0 -0.331241 1.063724 1.198428 34 1 0 -1.765280 0.383517 2.000829 35 1 0 -0.133755 -2.135262 -1.652106 36 1 0 -1.794014 -2.674826 -1.327436 37 1 0 -0.424523 -3.511303 -0.570387 38 1 0 -0.985361 1.225206 -1.278114 39 1 0 -2.686370 0.082940 -2.517844 40 1 0 -5.988726 -1.269202 0.918763 41 1 0 -5.088829 -0.202985 -3.151945 42 1 0 -3.686928 2.036017 2.224013 43 1 0 3.095116 -1.209397 3.239904 44 1 0 -2.900638 4.328052 -1.165809 45 1 0 5.137215 -1.017720 2.241085 46 1 0 3.057360 -0.055734 -1.396077 47 1 0 7.264103 -0.319664 1.222208 48 1 0 5.203983 0.638302 -2.437564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770987 4.686018 0.000000 4 O 4.545753 4.266735 6.301748 0.000000 5 N 4.998361 3.467990 6.048782 2.944741 0.000000 6 N 2.562173 5.332690 8.687215 3.058254 4.820837 7 N 5.869893 4.596380 6.344621 2.787403 1.350834 8 N 7.094548 4.644055 5.845447 4.734596 2.188148 9 N 9.345253 12.817072 15.677158 9.421742 11.091899 10 C 3.815820 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105570 6.373359 2.395711 3.814237 12 C 3.593763 2.916354 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952731 4.110534 6.391156 2.829548 4.997042 15 C 1.749197 4.155665 7.834749 2.983085 4.293725 16 C 5.234937 1.353564 3.594927 3.737806 3.330629 17 C 6.233202 3.618401 3.615846 2.751123 3.589421 18 C 2.536747 6.255098 9.944521 4.298706 5.638434 19 C 6.554622 2.338548 2.347869 4.869163 4.354364 20 C 7.394290 4.115347 2.358422 4.140083 4.557800 21 C 5.883946 3.515757 5.730090 4.167411 1.340777 22 C 1.712540 6.013656 10.143840 5.040282 5.810308 23 C 7.505851 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623677 11.078772 5.079774 6.603541 25 C 7.016628 5.125282 6.190749 3.986495 2.087547 26 C 4.702805 8.726237 12.394238 6.453829 7.752862 27 C 4.966827 8.027353 10.984626 4.782679 6.664355 28 C 6.077176 9.994704 13.481690 7.369962 8.773989 29 C 6.285540 9.388266 12.191874 5.953970 7.824887 30 C 6.759531 10.294749 13.392333 7.157871 8.808428 31 C 8.184085 11.681100 14.638912 8.382082 10.048457 32 H 2.797448 2.361095 6.092762 3.311147 4.052533 33 H 3.241746 3.883385 7.410437 2.565852 2.075255 34 H 3.293182 2.292694 6.379932 3.357240 2.058589 35 H 4.400677 4.958853 6.931896 2.533332 5.181088 36 H 4.822413 3.918334 5.456518 3.125505 5.120333 37 H 3.893441 4.632064 7.088370 3.854928 5.911120 38 H 5.145242 4.566423 6.340695 0.976644 2.465661 39 H 6.426918 4.495215 4.501535 2.331751 3.833092 40 H 6.972798 2.577337 2.611558 5.841825 5.044198 41 H 8.346998 5.199734 2.600997 4.762140 5.369356 42 H 5.780654 3.092722 5.749155 4.832920 2.128638 43 H 2.449417 6.824759 11.106476 6.073591 6.613248 44 H 7.958350 6.125996 6.627460 4.578680 3.128731 45 H 4.435367 8.713591 12.651217 6.959362 8.009034 46 H 4.893290 7.393039 10.047435 3.846392 5.986201 47 H 6.780830 10.862109 14.484283 8.413340 9.692273 48 H 7.109436 9.856187 12.292654 6.110769 8.122936 6 7 8 9 10 6 N 0.000000 7 N 5.116967 0.000000 8 N 6.985032 2.255330 0.000000 9 N 7.602955 10.708573 12.824536 0.000000 10 C 3.191118 2.945122 4.383067 10.307863 0.000000 11 C 2.483664 4.439018 5.825761 10.025288 1.556553 12 C 3.571654 2.419602 3.596771 10.384712 1.549791 13 C 4.631376 3.311416 4.125776 11.733292 1.531780 14 C 3.005312 5.365014 6.865207 10.069484 2.546771 15 C 1.297557 4.891398 6.464119 8.861604 2.529175 16 C 5.501057 4.152134 4.297593 12.858752 2.570172 17 C 5.440750 3.592336 4.418369 12.084934 2.544919 18 C 1.375819 5.982473 7.793479 6.859209 4.382314 19 C 6.832177 5.042018 4.744570 14.146498 3.860738 20 C 6.783100 4.579557 4.853637 13.434255 3.840023 21 C 6.065233 2.199277 1.324105 12.360280 3.507253 22 C 2.314948 6.420909 7.942947 7.768041 4.753042 23 C 7.360781 5.196077 4.986791 14.384175 4.326846 24 C 2.448970 6.709114 8.678045 5.391744 5.484658 25 C 6.430828 1.323535 1.353612 11.832517 4.039361 26 C 3.734746 7.909708 9.798998 4.832229 6.781624 27 C 2.827977 6.495334 8.631448 4.832498 5.530223 28 C 4.870162 8.771600 10.742727 3.509812 7.876574 29 C 4.212085 7.515390 9.685207 3.509884 6.823788 30 C 5.063464 8.597866 10.693255 2.592093 7.897519 31 C 6.457866 9.732465 11.845221 1.163531 9.213740 32 H 3.327938 4.925423 5.933475 10.929983 2.141521 33 H 2.999018 2.717506 4.209074 9.417876 2.165549 34 H 4.022424 3.298834 3.917536 11.047816 2.202771 35 H 2.764331 5.292280 7.051377 9.268693 2.819046 36 H 4.039501 5.460162 6.747514 11.021522 2.763134 37 H 3.252207 6.374543 7.830127 10.137908 3.497058 38 H 3.752263 1.945368 4.033808 9.614896 1.929741 39 H 5.198974 3.496370 4.752036 11.357762 2.709138 40 H 7.576607 5.867033 5.273903 15.005165 4.724270 41 H 7.518787 5.168990 5.457158 13.820711 4.711580 42 H 6.402804 3.227060 2.154165 12.972621 3.908192 43 H 3.358825 7.255788 8.682410 7.738195 5.766146 44 H 7.142326 2.102566 2.149661 12.019673 4.873398 45 H 4.093839 8.330771 10.071664 5.636196 7.082030 46 H 2.452246 5.727564 7.916747 5.653464 4.738195 47 H 5.836949 9.732969 11.645743 3.491018 8.861989 48 H 4.845887 7.643956 9.863089 3.491092 7.148426 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060946 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163055 3.070240 1.395389 3.827977 4.486769 17 C 3.560773 3.635430 1.395885 3.611165 4.890498 18 C 3.665163 4.403768 5.861122 4.277690 2.217222 19 C 4.445707 4.370804 2.449854 4.851793 5.829123 20 C 4.740599 4.792198 2.440261 4.674861 6.151835 21 C 4.803708 2.523871 3.402006 5.991538 5.400925 22 C 3.912917 4.503590 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183460 6.522001 24 C 4.924504 5.527303 6.982488 5.318031 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153942 6.679937 8.288187 6.583041 4.722112 27 C 5.200572 5.762577 6.971106 5.365775 4.115720 28 C 7.344182 7.806662 9.382506 7.655691 5.970252 29 C 6.562179 7.034701 8.236528 6.632470 5.501239 30 C 7.522263 7.964028 9.362687 7.679845 6.298477 31 C 8.895428 9.286729 10.656451 8.982929 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187906 2.617942 34 H 2.745377 1.088793 2.861093 4.219336 3.076705 35 H 2.163939 4.187557 3.522363 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785981 3.728876 39 H 3.745763 3.881457 2.131143 3.614354 4.907271 40 H 5.161830 5.049957 3.426965 5.636677 6.479467 41 H 5.623755 5.704731 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711435 6.238340 5.568106 43 H 4.949668 5.363952 7.153194 5.830697 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339641 6.866911 8.569957 6.883328 4.849159 46 H 4.546825 5.147739 6.111157 4.615964 3.708904 47 H 8.285535 8.718624 10.374657 8.627661 6.868261 48 H 7.027461 7.462265 8.476169 6.967895 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620363 6.751627 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090593 6.840088 4.147092 4.710095 22 C 6.648417 7.243113 1.373371 8.011242 8.523771 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880777 7.709655 1.467740 9.232257 9.085485 25 C 4.602655 4.080864 7.279425 5.197963 4.728863 26 C 9.106528 9.076493 2.508205 10.473301 10.449352 27 C 8.053264 7.460669 2.478545 9.350371 8.835403 28 C 10.292848 10.057035 3.777478 11.649382 11.439943 29 C 9.369540 8.619355 3.758526 10.646386 9.979760 30 C 10.413982 9.856067 4.267156 11.731382 11.230696 31 C 11.753563 11.064908 5.695692 13.054031 12.426613 32 H 2.755104 3.856805 4.315359 3.989102 4.830074 33 H 4.123331 4.468719 3.612492 5.446813 5.718654 34 H 2.909211 4.161339 4.713262 4.189208 5.156162 35 H 4.551099 3.809525 4.075133 5.572801 4.968539 36 H 3.362505 2.986331 5.339821 4.149288 3.837069 37 H 4.553007 4.616684 4.323600 5.522061 5.572667 38 H 3.982394 2.866323 4.858345 5.029645 4.178773 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347717 4.591195 7.109591 3.980431 5.090114 43 H 7.567208 8.278966 2.219677 8.921790 9.548362 44 H 5.483424 4.605835 7.994869 5.958152 5.140190 45 H 9.245729 9.484182 2.740927 10.617959 10.833674 46 H 7.274382 6.487862 2.665989 8.525297 7.850745 47 H 11.234233 11.094222 4.655314 12.600592 12.476503 48 H 9.696811 8.688758 4.628169 10.915087 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711890 8.834996 0.000000 24 C 7.859885 2.536360 9.745294 0.000000 25 C 2.089800 7.649706 5.229693 8.000067 0.000000 26 C 8.956148 3.029972 11.059050 1.403609 9.169461 27 C 7.982677 3.768178 9.669791 1.403615 7.768140 28 C 10.003102 4.411597 12.148169 2.425137 10.004576 29 C 9.138486 4.951269 10.892312 2.425992 8.732546 30 C 10.088143 5.212569 12.075766 2.799652 9.808531 31 C 11.323447 6.617428 13.335111 4.228213 10.894339 32 H 4.797789 4.233791 4.856987 5.688929 5.924569 33 H 3.247337 3.775206 6.101400 4.630860 3.889929 34 H 2.645799 4.497215 5.139897 5.981271 4.132591 35 H 6.304747 4.871472 5.719500 4.864056 6.452098 36 H 5.961843 5.803190 4.323040 6.375253 6.415446 37 H 6.876156 4.697791 5.948931 5.370477 7.496866 38 H 3.671177 5.579700 5.076067 5.536361 3.129334 39 H 4.554650 7.206488 3.375042 7.309911 4.103672 40 H 4.637370 8.530621 2.164082 9.965334 5.932462 41 H 5.520207 9.390013 2.146713 9.746082 5.204377 42 H 1.080769 6.922277 4.803375 8.247402 3.149698 43 H 7.584220 1.081200 9.807875 2.945857 8.443374 44 H 3.135141 8.478652 5.778256 8.578722 1.081214 45 H 9.135262 2.738691 11.322552 2.164547 9.573070 46 H 7.324546 4.028947 8.748520 2.148134 7.000782 47 H 10.886031 5.076700 13.148449 3.409854 10.946968 48 H 9.440712 5.892826 11.027252 3.411061 8.805898 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076459 7.512715 8.386275 33 H 5.731526 4.910479 6.825344 6.149701 7.007695 34 H 7.024374 6.427529 8.244140 7.740373 8.562615 35 H 6.187671 4.660774 7.125541 5.841402 6.979685 36 H 7.661090 6.340308 8.715452 7.574332 8.680302 37 H 6.510417 5.573918 7.606959 6.818186 7.743875 38 H 6.874747 5.163495 7.721814 6.239468 7.448166 39 H 8.704010 6.881460 9.575354 7.946201 9.241389 40 H 11.149880 10.190482 12.375360 11.514539 12.545498 41 H 11.133039 9.363880 12.047861 10.426334 11.729278 42 H 9.279006 8.530600 10.407900 9.744361 10.622026 43 H 2.927630 4.311123 4.259505 5.312224 5.292654 44 H 9.750789 8.196436 10.477616 9.042343 10.155598 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322538 3.301127 0.000000 34 H 9.925545 2.578089 1.778482 0.000000 35 H 8.218952 3.061666 4.289296 4.727585 0.000000 36 H 9.955215 2.501238 4.743042 4.520137 1.775669 37 H 9.049753 2.483911 4.905943 4.855760 1.774303 38 H 8.613324 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310101 4.507688 4.621381 3.490812 40 H 13.895140 4.521076 6.126002 4.662601 6.452916 41 H 12.859396 5.808301 6.570003 6.159630 5.525936 42 H 11.905158 4.726801 3.641128 2.544267 6.711848 43 H 6.626686 5.172363 4.590711 5.262711 5.934189 44 H 11.147075 6.857672 4.779880 5.184206 7.047450 45 H 4.583095 6.842691 5.943362 7.047384 6.647478 46 H 4.597680 5.562937 4.412172 5.915215 3.817486 47 H 2.673674 8.957272 7.720336 9.090131 8.141645 48 H 2.673386 8.041530 6.636274 8.266491 6.066387 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983290 4.821818 0.000000 39 H 3.133471 4.671950 2.394815 0.000000 40 H 4.961532 6.181014 6.006830 4.954202 0.000000 41 H 4.504957 6.274165 4.731747 2.501129 4.303173 42 H 6.195801 7.016032 4.496751 5.225020 4.233961 43 H 6.849209 5.674940 6.556681 8.261197 9.375898 44 H 7.091617 8.242642 3.648089 4.460369 6.723911 45 H 7.970086 6.712322 7.409548 9.223196 11.207067 46 H 5.513636 4.974558 4.242442 5.853889 9.416085 47 H 9.700359 8.515570 8.757390 10.637763 13.290267 48 H 7.821839 7.237793 6.324299 7.910281 11.839774 41 42 43 44 45 41 H 0.000000 42 H 5.989939 0.000000 43 H 10.432907 7.586888 0.000000 44 H 5.409548 4.166842 9.274843 0.000000 45 H 11.589674 9.337618 2.281348 10.236761 0.000000 46 H 8.334575 7.935105 4.777519 7.400563 4.298856 47 H 13.105028 11.246241 4.716267 11.429166 2.459481 48 H 10.351815 10.135690 6.332058 8.995360 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938816455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1396219817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001249 -0.000001738 -0.000001341 2 9 0.000000834 -0.000001197 0.000001007 3 9 -0.000000703 0.000000883 0.000002660 4 8 -0.000000542 0.000000805 0.000000588 5 7 0.000000355 -0.000000515 0.000002317 6 7 0.000000199 -0.000000145 -0.000001363 7 7 -0.000000221 0.000000148 0.000002701 8 7 0.000000261 -0.000000435 0.000004036 9 7 -0.000000849 0.000001218 -0.000003354 10 6 -0.000000082 0.000000060 0.000000567 11 6 0.000000151 -0.000000253 -0.000000612 12 6 0.000000490 -0.000000711 0.000001174 13 6 -0.000000220 0.000000242 0.000001149 14 6 -0.000000396 0.000000553 -0.000001237 15 6 0.000000487 -0.000000604 -0.000001151 16 6 0.000000270 -0.000000357 0.000001309 17 6 -0.000000782 0.000001111 0.000001507 18 6 0.000000523 -0.000000692 -0.000001846 19 6 0.000000091 -0.000000170 0.000001856 20 6 -0.000000980 0.000001339 0.000001986 21 6 0.000000652 -0.000000945 0.000003146 22 6 0.000001139 -0.000001554 -0.000001977 23 6 -0.000000496 0.000000686 0.000002186 24 6 0.000000217 -0.000000307 -0.000002185 25 6 -0.000000190 0.000000226 0.000003680 26 6 0.000000522 -0.000000777 -0.000002802 27 6 -0.000000407 0.000000551 -0.000001834 28 6 0.000000302 -0.000000431 -0.000002986 29 6 -0.000000782 0.000000975 -0.000002259 30 6 -0.000000364 0.000000458 -0.000002758 31 6 -0.000000356 0.000000958 -0.000003233 32 1 0.000000529 -0.000000729 -0.000000578 33 1 0.000000560 -0.000000807 0.000000879 34 1 0.000000938 -0.000001347 0.000001120 35 1 -0.000000726 0.000001075 -0.000001322 36 1 -0.000000580 0.000000838 -0.000000890 37 1 -0.000000219 0.000000354 -0.000002082 38 1 -0.000000597 0.000000792 0.000001277 39 1 -0.000001177 0.000001605 0.000001337 40 1 0.000000449 -0.000000677 0.000001990 41 1 -0.000001455 0.000002000 0.000002269 42 1 0.000001019 -0.000001516 0.000003092 43 1 0.000001521 -0.000002111 -0.000002210 44 1 -0.000000583 0.000000726 0.000004222 45 1 0.000001074 -0.000001428 -0.000003045 46 1 -0.000000619 0.000000935 -0.000001430 47 1 0.000000608 -0.000000740 -0.000003565 48 1 -0.000001116 0.000001647 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000023 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= -7.23D-11 DEPred=-9.42D-11 R= 7.67D-01 Trust test= 7.67D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.25604592D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91853 0.08147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 -0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 -0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.620089D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633143 2.627135 2 9 0 -3.562611 -1.017867 1.751510 3 9 0 -6.953662 -0.906172 -1.480681 4 8 0 -0.769906 0.275537 -1.203643 5 7 0 -2.138728 1.986180 0.763976 6 7 0 1.556310 -1.068450 0.257636 7 7 0 -1.855242 2.696675 -0.349390 8 7 0 -3.726357 3.486140 0.631521 9 7 0 8.613557 0.928143 -1.745813 10 6 0 -1.497812 -0.216172 -0.101797 11 6 0 -0.873096 -1.582572 0.305071 12 6 0 -1.381762 0.793726 1.068028 13 6 0 -2.971744 -0.418646 -0.466322 14 6 0 -0.802285 -2.536261 -0.888864 15 6 0 0.489294 -1.406013 0.914281 16 6 0 -3.934332 -0.803297 0.467797 17 6 0 -3.417795 -0.208311 -1.772191 18 6 0 2.655886 -0.964246 1.077973 19 6 0 -5.274497 -0.973781 0.158930 20 6 0 -4.752365 -0.368219 -2.134172 21 6 0 -3.260849 2.458890 1.325288 22 6 0 2.411823 -1.233748 2.402341 23 6 0 -5.660378 -0.748561 -1.155933 24 6 0 3.943016 -0.572129 0.491627 25 6 0 -2.836126 3.584626 -0.383394 26 6 0 5.139553 -0.645161 1.221754 27 6 0 3.982835 -0.109109 -0.832821 28 6 0 6.342446 -0.258848 0.652496 29 6 0 5.180348 0.278363 -1.413921 30 6 0 6.367804 0.206457 -0.671240 31 6 0 7.605523 0.604036 -1.263500 32 1 0 -1.531109 -2.008904 1.069150 33 1 0 -0.331240 1.063724 1.198425 34 1 0 -1.765279 0.383519 2.000828 35 1 0 -0.133755 -2.135264 -1.652106 36 1 0 -1.794015 -2.674828 -1.327435 37 1 0 -0.424524 -3.511304 -0.570385 38 1 0 -0.985361 1.225204 -1.278117 39 1 0 -2.686371 0.082936 -2.517845 40 1 0 -5.988726 -1.269201 0.918766 41 1 0 -5.088831 -0.202989 -3.151944 42 1 0 -3.686924 2.036022 2.224012 43 1 0 3.095116 -1.209399 3.239903 44 1 0 -2.900635 4.328052 -1.165814 45 1 0 5.137216 -1.017735 2.241081 46 1 0 3.057357 -0.055721 -1.396073 47 1 0 7.264104 -0.319675 1.222205 48 1 0 5.203981 0.638317 -2.437558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770987 4.686018 0.000000 4 O 4.545755 4.266735 6.301749 0.000000 5 N 4.998362 3.467991 6.048783 2.944741 0.000000 6 N 2.562173 5.332689 8.687215 3.058254 4.820835 7 N 5.869895 4.596380 6.344621 2.787403 1.350834 8 N 7.094550 4.644057 5.845451 4.734597 2.188148 9 N 9.345253 12.817070 15.677160 9.421742 11.091895 10 C 3.815821 2.888054 5.669543 1.409145 2.451671 11 C 2.840292 3.105570 6.373359 2.395711 3.814237 12 C 3.593765 2.916354 6.358588 2.409019 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952731 4.110535 6.391156 2.829548 4.997042 15 C 1.749197 4.155665 7.834749 2.983085 4.293724 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233202 3.618401 3.615846 2.751123 3.589421 18 C 2.536747 6.255097 9.944521 4.298707 5.638434 19 C 6.554621 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557801 21 C 5.883948 3.515759 5.730094 4.167412 1.340777 22 C 1.712540 6.013655 10.143840 5.040284 5.810309 23 C 7.505851 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623676 11.078772 5.079775 6.603540 25 C 7.016630 5.125284 6.190752 3.986495 2.087547 26 C 4.702805 8.726237 12.394238 6.453831 7.752863 27 C 4.966827 8.027351 10.984626 4.782677 6.664348 28 C 6.077176 9.994704 13.481691 7.369964 8.773990 29 C 6.285540 9.388264 12.191874 5.953969 7.824880 30 C 6.759531 10.294747 13.392333 7.157871 8.808425 31 C 8.184085 11.681099 14.638913 8.382082 10.048453 32 H 2.797448 2.361095 6.092761 3.311147 4.052533 33 H 3.241748 3.883385 7.410437 2.565852 2.075255 34 H 3.293184 2.292693 6.379931 3.357240 2.058589 35 H 4.400677 4.958854 6.931896 2.533332 5.181088 36 H 4.822412 3.918335 5.456518 3.125504 5.120333 37 H 3.893440 4.632064 7.088370 3.854928 5.911120 38 H 5.145244 4.566423 6.340695 0.976644 2.465661 39 H 6.426919 4.495215 4.501535 2.331751 3.833093 40 H 6.972797 2.577337 2.611558 5.841825 5.044199 41 H 8.346998 5.199734 2.600997 4.762140 5.369357 42 H 5.780655 3.092725 5.749159 4.832920 2.128638 43 H 2.449417 6.824758 11.106476 6.073593 6.613249 44 H 7.958352 6.125997 6.627463 4.578681 3.128731 45 H 4.435367 8.713591 12.651217 6.959365 8.009039 46 H 4.893289 7.393036 10.047435 3.846388 5.986191 47 H 6.780830 10.862108 14.484283 8.413343 9.692276 48 H 7.109436 9.856184 12.292654 6.110767 8.122926 6 7 8 9 10 6 N 0.000000 7 N 5.116966 0.000000 8 N 6.985031 2.255330 0.000000 9 N 7.602955 10.708569 12.824530 0.000000 10 C 3.191118 2.945122 4.383068 10.307863 0.000000 11 C 2.483664 4.439018 5.825763 10.025288 1.556553 12 C 3.571652 2.419602 3.596771 10.384709 1.549791 13 C 4.631376 3.311416 4.125779 11.733292 1.531780 14 C 3.005313 5.365014 6.865209 10.069486 2.546771 15 C 1.297557 4.891398 6.464120 8.861604 2.529176 16 C 5.501057 4.152134 4.297596 12.858751 2.570172 17 C 5.440750 3.592337 4.418373 12.084935 2.544919 18 C 1.375819 5.982473 7.793478 6.859209 4.382314 19 C 6.832176 5.042018 4.744574 14.146498 3.860738 20 C 6.783100 4.579557 4.853641 13.434256 3.840023 21 C 6.065232 2.199277 1.324105 12.360274 3.507254 22 C 2.314948 6.420911 7.942947 7.768041 4.753043 23 C 7.360781 5.196078 4.986795 14.384176 4.326846 24 C 2.448970 6.709113 8.678042 5.391744 5.484658 25 C 6.430826 1.323535 1.353612 11.832512 4.039362 26 C 3.734746 7.909710 9.798999 4.832230 6.781625 27 C 2.827977 6.495327 8.631440 4.832498 5.530221 28 C 4.870161 8.771601 10.742727 3.509812 7.876575 29 C 4.212085 7.515383 9.685198 3.509885 6.823786 30 C 5.063464 8.597863 10.693250 2.592093 7.897518 31 C 6.457866 9.732461 11.845216 1.163531 9.213740 32 H 3.327938 4.925424 5.933477 10.929983 2.141521 33 H 2.999016 2.717507 4.209074 9.417872 2.165549 34 H 4.022423 3.298834 3.917536 11.047813 2.202771 35 H 2.764331 5.292280 7.051378 9.268696 2.819046 36 H 4.039502 5.460162 6.747517 11.021524 2.763134 37 H 3.252209 6.374543 7.830128 10.137911 3.497058 38 H 3.752263 1.945368 4.033809 9.614895 1.929741 39 H 5.198974 3.496371 4.752039 11.357763 2.709138 40 H 7.576606 5.867034 5.273907 15.005165 4.724270 41 H 7.518787 5.168990 5.457162 13.820713 4.711580 42 H 6.402803 3.227060 2.154165 12.972615 3.908193 43 H 3.358825 7.255790 8.682410 7.738194 5.766147 44 H 7.142325 2.102566 2.149661 12.019667 4.873399 45 H 4.093838 8.330777 10.071669 5.636197 7.082032 46 H 2.452247 5.727553 7.916736 5.653465 4.738192 47 H 5.836949 9.732973 11.645746 3.491018 8.861990 48 H 4.845888 7.643946 9.863077 3.491092 7.148424 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060946 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163055 3.070240 1.395389 3.827978 4.486768 17 C 3.560772 3.635430 1.395885 3.611164 4.890498 18 C 3.665163 4.403767 5.861122 4.277690 2.217222 19 C 4.445707 4.370804 2.449854 4.851793 5.829123 20 C 4.740599 4.792198 2.440261 4.674861 6.151835 21 C 4.803709 2.523871 3.402008 5.991539 5.400925 22 C 3.912917 4.503591 6.154382 4.781116 2.437235 23 C 5.074265 5.062727 2.795202 5.183460 6.522001 24 C 4.924504 5.527302 6.982488 5.318032 3.578016 25 C 5.570224 3.465678 4.006426 6.469719 6.135867 26 C 6.153942 6.679938 8.288188 6.583040 4.722112 27 C 5.200573 5.762572 6.971105 5.365779 4.115720 28 C 7.344182 7.806662 9.382507 7.655690 5.970252 29 C 6.562179 7.034696 8.236527 6.632473 5.501239 30 C 7.522263 7.964026 9.362687 7.679846 6.298477 31 C 8.895429 9.286726 10.656451 8.982931 7.708679 32 H 1.094787 2.806607 2.638565 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187906 2.617942 34 H 2.745377 1.088794 2.861093 4.219336 3.076705 35 H 2.163939 4.187557 3.522364 1.090994 2.739770 36 H 2.169375 4.235452 2.686805 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785981 3.728877 39 H 3.745762 3.881457 2.131143 3.614354 4.907272 40 H 5.161830 5.049957 3.426965 5.636678 6.479467 41 H 5.623754 5.704731 3.426533 5.379606 7.006920 42 H 4.969324 2.862407 3.711438 6.238342 5.568106 43 H 4.949668 5.363953 7.153195 5.830697 3.498211 44 H 6.419493 4.448425 4.798487 7.183214 6.978390 45 H 6.339640 6.866915 8.569958 6.883324 4.849158 46 H 4.546826 5.147731 6.111155 4.615970 3.708904 47 H 8.285534 8.718626 10.374658 8.627660 6.868260 48 H 7.027462 7.462258 8.476168 6.967900 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620362 6.751628 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439583 4.090596 6.840087 4.147095 4.710098 22 C 6.648416 7.243113 1.373371 8.011242 8.523771 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880776 7.709655 1.467740 9.232257 9.085486 25 C 4.602656 4.080866 7.279425 5.197965 4.728866 26 C 9.106528 9.076494 2.508204 10.473301 10.449352 27 C 8.053263 7.460669 2.478545 9.350370 8.835404 28 C 10.292848 10.057036 3.777478 11.649383 11.439944 29 C 9.369538 8.619355 3.758526 10.646385 9.979760 30 C 10.413982 9.856068 4.267156 11.731382 11.230697 31 C 11.753562 11.064909 5.695692 13.054031 12.426614 32 H 2.755103 3.856804 4.315359 3.989102 4.830073 33 H 4.123331 4.468720 3.612492 5.446813 5.718654 34 H 2.909211 4.161339 4.713262 4.189208 5.156162 35 H 4.551100 3.809526 4.075133 5.572802 4.968540 36 H 3.362506 2.986331 5.339821 4.149289 3.837069 37 H 4.553008 4.616684 4.323600 5.522061 5.572666 38 H 3.982394 2.866324 4.858346 5.029645 4.178773 39 H 3.355127 1.084346 6.524279 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404480 1.084606 42 H 3.347720 4.591198 7.109589 3.980435 5.090118 43 H 7.567208 8.278966 2.219677 8.921790 9.548362 44 H 5.483425 4.605838 7.994869 5.958154 5.140193 45 H 9.245729 9.484183 2.740927 10.617959 10.833675 46 H 7.274380 6.487862 2.665989 8.525296 7.850745 47 H 11.234234 11.094223 4.655314 12.600593 12.476504 48 H 9.696809 8.688758 4.628169 10.915086 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711893 8.834996 0.000000 24 C 7.859883 2.536359 9.745294 0.000000 25 C 2.089800 7.649707 5.229696 8.000065 0.000000 26 C 8.956149 3.029972 11.059050 1.403609 9.169463 27 C 7.982670 3.768177 9.669791 1.403615 7.768133 28 C 10.003102 4.411596 12.148169 2.425137 10.004577 29 C 9.138478 4.951268 10.892312 2.425992 8.732538 30 C 10.088139 5.212569 12.075766 2.799652 9.808527 31 C 11.323443 6.617428 13.335112 4.228213 10.894335 32 H 4.797790 4.233791 4.856986 5.688929 5.924570 33 H 3.247336 3.775207 6.101400 4.630858 3.889929 34 H 2.645798 4.497216 5.139897 5.981270 4.132591 35 H 6.304748 4.871472 5.719501 4.864057 6.452099 36 H 5.961845 5.803190 4.323040 6.375253 6.415447 37 H 6.876157 4.697790 5.948930 5.370478 7.496866 38 H 3.671178 5.579702 5.076067 5.536362 3.129334 39 H 4.554652 7.206488 3.375042 7.309912 4.103674 40 H 4.637373 8.530620 2.164082 9.965333 5.932465 41 H 5.520210 9.390014 2.146713 9.746083 5.204380 42 H 1.080769 6.922277 4.803379 8.247400 3.149698 43 H 7.584220 1.081200 9.807875 2.945857 8.443376 44 H 3.135141 8.478653 5.778259 8.578721 1.081214 45 H 9.135267 2.738692 11.322552 2.164547 9.573075 46 H 7.324535 4.028946 8.748520 2.148134 7.000771 47 H 10.886033 5.076700 13.148449 3.409854 10.946971 48 H 9.440702 5.892825 11.027252 3.411061 8.805887 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134354 8.076458 7.512715 8.386275 33 H 5.731528 4.910472 6.825344 6.149695 7.007692 34 H 7.024375 6.427524 8.244140 7.740368 8.562613 35 H 6.187670 4.660777 7.125540 5.841406 6.979687 36 H 7.661088 6.340311 8.715451 7.574335 8.680304 37 H 6.510414 5.573923 7.606957 6.818190 7.743877 38 H 6.874750 5.163492 7.721816 6.239465 7.448166 39 H 8.704011 6.881460 9.575355 7.946201 9.241390 40 H 11.149880 10.190481 12.375360 11.514538 12.545498 41 H 11.133040 9.363881 12.047862 10.426335 11.729280 42 H 9.279006 8.530593 10.407899 9.744354 10.622022 43 H 2.927630 4.311121 4.259505 5.312223 5.292653 44 H 9.750792 8.196429 10.477617 9.042335 10.155595 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322535 3.301127 0.000000 34 H 9.925542 2.578090 1.778482 0.000000 35 H 8.218954 3.061666 4.289295 4.727585 0.000000 36 H 9.955217 2.501238 4.743042 4.520137 1.775669 37 H 9.049756 2.483911 4.905943 4.855760 1.774303 38 H 8.613324 4.033232 2.566556 3.473929 3.486810 39 H 10.381137 4.310100 4.507688 4.621381 3.490812 40 H 13.895139 4.521075 6.126002 4.662601 6.452916 41 H 12.859398 5.808300 6.570003 6.159630 5.525937 42 H 11.905153 4.726803 3.641127 2.544267 6.711850 43 H 6.626685 5.172363 4.590712 5.262712 5.934188 44 H 11.147071 6.857673 4.779880 5.184206 7.047451 45 H 4.583095 6.842690 5.943367 7.047388 6.647474 46 H 4.597680 5.562938 4.412161 5.915208 3.817493 47 H 2.673675 8.957271 7.720338 9.090132 8.141643 48 H 2.673386 8.041531 6.636265 8.266485 6.066392 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983290 4.821818 0.000000 39 H 3.133470 4.671950 2.394815 0.000000 40 H 4.961533 6.181014 6.006830 4.954202 0.000000 41 H 4.504956 6.274165 4.731747 2.501129 4.303173 42 H 6.195803 7.016034 4.496752 5.225022 4.233964 43 H 6.849209 5.674939 6.556683 8.261198 9.375897 44 H 7.091618 8.242643 3.648089 4.460371 6.723914 45 H 7.970083 6.712316 7.409553 9.223197 11.207066 46 H 5.513641 4.974566 4.242435 5.853889 9.416084 47 H 9.700357 8.515567 8.757394 10.637765 13.290267 48 H 7.821844 7.237801 6.324294 7.910281 11.839773 41 42 43 44 45 41 H 0.000000 42 H 5.989943 0.000000 43 H 10.432908 7.586887 0.000000 44 H 5.409551 4.166842 9.274845 0.000000 45 H 11.589675 9.337621 2.281349 10.236768 0.000000 46 H 8.334576 7.935095 4.777517 7.400552 4.298856 47 H 13.105030 11.246242 4.716268 11.429170 2.459481 48 H 10.351817 10.135680 6.332056 8.995347 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937828008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395231491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3191 617. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001266 -0.000001725 -0.000001381 2 9 0.000000850 -0.000001203 0.000001027 3 9 -0.000000667 0.000000887 0.000002671 4 8 -0.000000535 0.000000775 0.000000591 5 7 0.000000331 -0.000000516 0.000002288 6 7 0.000000124 -0.000000198 -0.000001395 7 7 -0.000000166 0.000000213 0.000002683 8 7 0.000000225 -0.000000491 0.000004056 9 7 -0.000000789 0.000001209 -0.000003386 10 6 -0.000000067 0.000000060 0.000000567 11 6 0.000000165 -0.000000233 -0.000000604 12 6 0.000000491 -0.000000741 0.000001195 13 6 -0.000000203 0.000000262 0.000001165 14 6 -0.000000374 0.000000579 -0.000001261 15 6 0.000000434 -0.000000597 -0.000001162 16 6 0.000000253 -0.000000347 0.000001310 17 6 -0.000000810 0.000001111 0.000001489 18 6 0.000000546 -0.000000679 -0.000001825 19 6 0.000000079 -0.000000180 0.000001836 20 6 -0.000000977 0.000001341 0.000001993 21 6 0.000000601 -0.000000918 0.000003178 22 6 0.000001136 -0.000001565 -0.000001910 23 6 -0.000000527 0.000000677 0.000002190 24 6 0.000000235 -0.000000295 -0.000002184 25 6 -0.000000146 0.000000183 0.000003681 26 6 0.000000586 -0.000000746 -0.000002800 27 6 -0.000000348 0.000000560 -0.000001886 28 6 0.000000333 -0.000000339 -0.000003156 29 6 -0.000000597 0.000000957 -0.000002192 30 6 -0.000000282 0.000000490 -0.000002804 31 6 -0.000000699 0.000000866 -0.000003066 32 1 0.000000517 -0.000000732 -0.000000568 33 1 0.000000563 -0.000000811 0.000000875 34 1 0.000000944 -0.000001336 0.000001101 35 1 -0.000000742 0.000001062 -0.000001307 36 1 -0.000000582 0.000000837 -0.000000892 37 1 -0.000000218 0.000000352 -0.000002075 38 1 -0.000000605 0.000000809 0.000001290 39 1 -0.000001170 0.000001617 0.000001325 40 1 0.000000452 -0.000000679 0.000001982 41 1 -0.000001455 0.000002004 0.000002266 42 1 0.000001023 -0.000001519 0.000003081 43 1 0.000001524 -0.000002108 -0.000002203 44 1 -0.000000582 0.000000723 0.000004218 45 1 0.000001067 -0.000001420 -0.000003021 46 1 -0.000000646 0.000000922 -0.000001442 47 1 0.000000568 -0.000000735 -0.000003568 48 1 -0.000001128 0.000001615 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000022 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 Trust test= 0.00D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.44293265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30551 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 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2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 -0.00000 0.00000 0.00001 0.00001 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34132 D8 3.00614 -0.00000 0.00000 -0.00001 -0.00001 3.00613 D9 0.01314 -0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00001 -0.00001 -1.01168 D11 1.06826 -0.00000 0.00000 -0.00001 -0.00001 1.06825 D12 3.13611 -0.00000 0.00000 -0.00001 -0.00001 3.13610 D13 1.94710 -0.00000 0.00000 -0.00002 -0.00002 1.94708 D14 -2.25615 -0.00000 0.00000 -0.00003 -0.00003 -2.25618 D15 -0.18830 -0.00000 0.00000 -0.00003 -0.00003 -0.18832 D16 -0.02039 0.00000 0.00000 0.00000 0.00000 -0.02039 D17 3.12985 -0.00000 0.00000 -0.00000 -0.00000 3.12985 D18 -2.99381 0.00000 0.00000 0.00001 0.00001 -2.99380 D19 0.15643 -0.00000 0.00000 0.00001 0.00001 0.15644 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12686 -0.00000 0.00000 -0.00000 -0.00000 3.12686 D22 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D23 -3.12777 -0.00000 0.00000 -0.00001 -0.00001 -3.12777 D24 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D25 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 0.01769 -0.00000 0.00000 -0.00000 -0.00000 0.01769 D27 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13300 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93648 -0.00000 0.00000 -0.00001 -0.00001 -0.93649 D31 1.22131 -0.00000 0.00000 -0.00001 -0.00001 1.22129 D32 -3.01178 -0.00000 0.00000 -0.00001 -0.00001 -3.01179 D33 -3.00713 -0.00000 0.00000 -0.00001 -0.00001 -3.00714 D34 -0.84935 -0.00000 0.00000 -0.00001 -0.00001 -0.84936 D35 1.20076 -0.00000 0.00000 -0.00001 -0.00001 1.20075 D36 1.16898 0.00000 0.00000 -0.00001 -0.00001 1.16896 D37 -2.95643 0.00000 0.00000 -0.00001 -0.00001 -2.95644 D38 -0.90632 -0.00000 0.00000 -0.00001 -0.00001 -0.90634 D39 1.23636 0.00000 0.00000 0.00000 0.00000 1.23637 D40 -0.84474 -0.00000 0.00000 0.00001 0.00001 -0.84473 D41 -2.95500 -0.00000 0.00000 0.00001 0.00001 -2.95499 D42 -2.98963 0.00000 0.00000 0.00000 0.00000 -2.98962 D43 1.21246 0.00000 0.00000 0.00001 0.00001 1.21247 D44 -0.89780 0.00000 0.00000 0.00000 0.00000 -0.89780 D45 -0.88603 0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.96712 -0.00000 0.00000 0.00001 0.00001 -2.96712 D47 1.20580 -0.00000 0.00000 0.00001 0.00001 1.20581 D48 -3.05703 -0.00000 0.00000 -0.00000 -0.00000 -3.05703 D49 0.07323 -0.00000 0.00000 -0.00000 -0.00000 0.07323 D50 1.15574 -0.00000 0.00000 -0.00000 -0.00000 1.15573 D51 -1.99719 -0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.95578 0.00000 0.00000 -0.00000 -0.00000 -0.95578 D53 2.17448 0.00000 0.00000 -0.00000 -0.00000 2.17448 D54 1.11578 -0.00000 0.00000 -0.00001 -0.00001 1.11578 D55 -0.98277 -0.00000 0.00000 -0.00001 -0.00001 -0.98278 D56 -3.07506 -0.00000 0.00000 -0.00001 -0.00001 -3.07507 D57 -1.05355 0.00000 0.00000 -0.00000 -0.00000 -1.05355 D58 3.13109 0.00000 0.00000 -0.00000 -0.00000 3.13108 D59 1.03879 0.00000 0.00000 -0.00000 -0.00000 1.03879 D60 -3.12176 -0.00000 0.00000 -0.00001 -0.00001 -3.12177 D61 1.06287 -0.00000 0.00000 -0.00001 -0.00001 1.06287 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87921 -0.00000 0.00000 -0.00004 -0.00004 1.87917 D64 -1.25124 -0.00000 0.00000 -0.00004 -0.00004 -1.25128 D65 -2.23763 -0.00000 0.00000 -0.00004 -0.00004 -2.23767 D66 0.91510 -0.00000 0.00000 -0.00004 -0.00004 0.91507 D67 -0.15524 -0.00000 0.00000 -0.00004 -0.00004 -0.15528 D68 2.99749 -0.00000 0.00000 -0.00004 -0.00004 2.99746 D69 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D70 3.12623 0.00000 0.00000 0.00000 0.00000 3.12623 D71 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13801 D72 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D73 -3.12844 0.00000 0.00000 -0.00000 -0.00000 -3.12845 D74 0.01973 -0.00000 0.00000 -0.00000 -0.00000 0.01972 D75 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D77 3.13663 0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D80 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D85 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D86 -3.12641 -0.00000 0.00000 -0.00001 -0.00001 -3.12642 D87 3.13050 0.00000 0.00000 0.00001 0.00001 3.13051 D88 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96767 -0.00000 0.00000 -0.00006 -0.00006 -2.96773 D90 0.17596 -0.00000 0.00000 -0.00006 -0.00006 0.17590 D91 0.18850 -0.00000 0.00000 -0.00007 -0.00007 0.18843 D92 -2.95105 -0.00000 0.00000 -0.00007 -0.00007 -2.95112 D93 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13171 -0.00000 0.00000 -0.00001 -0.00001 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-1.972056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633079 2.627141 2 9 0 -3.562621 -1.017902 1.751490 3 9 0 -6.953640 -0.906193 -1.480735 4 8 0 -0.769901 0.275593 -1.203605 5 7 0 -2.138773 1.986178 0.764028 6 7 0 1.556323 -1.068439 0.257633 7 7 0 -1.855280 2.696702 -0.349318 8 7 0 -3.726441 3.486097 0.631563 9 7 0 8.613595 0.928019 -1.745861 10 6 0 -1.497815 -0.216147 -0.101778 11 6 0 -0.873087 -1.582547 0.305069 12 6 0 -1.381790 0.793732 1.068066 13 6 0 -2.971740 -0.418631 -0.466324 14 6 0 -0.802268 -2.536217 -0.888880 15 6 0 0.489303 -1.405984 0.914280 16 6 0 -3.934332 -0.803314 0.467777 17 6 0 -3.417780 -0.208276 -1.772193 18 6 0 2.655897 -0.964220 1.077972 19 6 0 -5.274492 -0.973811 0.158893 20 6 0 -4.752343 -0.368196 -2.134191 21 6 0 -3.260921 2.458847 1.325322 22 6 0 2.411827 -1.233693 2.402344 23 6 0 -5.660362 -0.748571 -1.155969 24 6 0 3.943031 -0.572129 0.491620 25 6 0 -2.836187 3.584626 -0.383329 26 6 0 5.139556 -0.645081 1.221774 27 6 0 3.982868 -0.109216 -0.832865 28 6 0 6.342455 -0.258799 0.652505 29 6 0 5.180386 0.278226 -1.413975 30 6 0 6.367830 0.206396 -0.671269 31 6 0 7.605555 0.603942 -1.263539 32 1 0 -1.531096 -2.008896 1.069143 33 1 0 -0.331274 1.063745 1.198475 34 1 0 -1.765307 0.383504 2.000857 35 1 0 -0.133747 -2.135201 -1.652119 36 1 0 -1.793998 -2.674790 -1.327449 37 1 0 -0.424493 -3.511260 -0.570418 38 1 0 -0.985368 1.225258 -1.278065 39 1 0 -2.686353 0.082997 -2.517835 40 1 0 -5.988724 -1.269256 0.918715 41 1 0 -5.088801 -0.202950 -3.151963 42 1 0 -3.687004 2.035948 2.224027 43 1 0 3.095115 -1.209336 3.239910 44 1 0 -2.900699 4.328066 -1.165735 45 1 0 5.137208 -1.017566 2.241133 46 1 0 3.057400 -0.055886 -1.396137 47 1 0 7.264103 -0.319565 1.222236 48 1 0 5.204032 0.638095 -2.437642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686019 0.000000 4 O 4.545724 4.266732 6.301750 0.000000 5 N 4.998326 3.467985 6.048778 2.944740 0.000000 6 N 2.562173 5.332705 8.687216 3.058261 4.820877 7 N 5.869853 4.596378 6.344623 2.787404 1.350834 8 N 7.094516 4.644037 5.845411 4.734586 2.188148 9 N 9.345257 12.817110 15.677163 9.421767 11.092009 10 C 3.815801 2.888051 5.669543 1.409145 2.451669 11 C 2.840293 3.105568 6.373357 2.395711 3.814237 12 C 3.593730 2.916352 6.358588 2.409017 1.444781 13 C 4.998336 2.372122 4.137907 2.423556 2.826783 14 C 3.952748 4.110521 6.391139 2.829554 4.997040 15 C 1.749198 4.155673 7.834749 2.983075 4.293731 16 C 5.234937 1.353564 3.594928 3.737805 3.330625 17 C 6.233192 3.618400 3.615847 2.751124 3.589416 18 C 2.536747 6.255115 9.944524 4.298700 5.638464 19 C 6.554625 2.338549 2.347870 4.869163 4.354361 20 C 7.394285 4.115346 2.358422 4.140084 4.557795 21 C 5.883917 3.515740 5.730064 4.167403 1.340777 22 C 1.712540 6.013668 10.143842 5.040259 5.810303 23 C 7.505852 3.595327 1.342716 4.996777 4.854567 24 C 3.975753 7.623700 11.078774 5.079779 6.603597 25 C 7.016590 5.125273 6.190733 3.986489 2.087546 26 C 4.702805 8.726252 12.394238 6.453820 7.752879 27 C 4.966830 8.027391 10.984631 4.782713 6.664475 28 C 6.077178 9.994725 13.481690 7.369961 8.774029 29 C 6.285543 9.388306 12.191878 5.954005 7.825017 30 C 6.759534 10.294781 13.392336 7.157889 8.808518 31 C 8.184089 11.681135 14.638915 8.382104 10.048559 32 H 2.797453 2.361093 6.092768 3.311147 4.052529 33 H 3.241705 3.883385 7.410436 2.565846 2.075255 34 H 3.293154 2.292697 6.379937 3.357239 2.058589 35 H 4.400694 4.958839 6.931867 2.533335 5.181087 36 H 4.822426 3.918312 5.456496 3.125520 5.120329 37 H 3.893472 4.632056 7.088358 3.854931 5.911119 38 H 5.145207 4.566422 6.340697 0.976644 2.465662 39 H 6.426906 4.495215 4.501534 2.331755 3.833088 40 H 6.972804 2.577338 2.611559 5.841825 5.044195 41 H 8.346992 5.199733 2.600997 4.762142 5.369351 42 H 5.780630 3.092695 5.749119 4.832909 2.128637 43 H 2.449415 6.824770 11.106479 6.073565 6.613237 44 H 7.958311 6.125987 6.627445 4.578676 3.128730 45 H 4.435367 8.713597 12.651218 6.959340 8.009009 46 H 4.893292 7.393085 10.047443 3.846450 5.986364 47 H 6.780830 10.862123 14.484281 8.413331 9.692290 48 H 7.109439 9.856234 12.292660 6.110821 8.123103 6 7 8 9 10 6 N 0.000000 7 N 5.117002 0.000000 8 N 6.985071 2.255331 0.000000 9 N 7.602955 10.708684 12.824679 0.000000 10 C 3.191134 2.945122 4.383055 10.307897 0.000000 11 C 2.483664 4.439020 5.825751 10.025287 1.556554 12 C 3.571693 2.419600 3.596769 10.384794 1.549791 13 C 4.631384 3.311416 4.125752 11.733314 1.531779 14 C 3.005298 5.365017 6.865188 10.069450 2.546771 15 C 1.297556 4.891399 6.464122 8.861605 2.529175 16 C 5.501068 4.152134 4.297567 12.858778 2.570170 17 C 5.440751 3.592336 4.418338 12.084942 2.544919 18 C 1.375820 5.982493 7.793513 6.859210 4.382322 19 C 6.832184 5.042019 4.744540 14.146519 3.860737 20 C 6.783099 4.579557 4.853601 13.434257 3.840022 21 C 6.065273 2.199278 1.324104 12.360409 3.507242 22 C 2.314947 6.420892 7.942947 7.768046 4.753034 23 C 7.360783 5.196079 4.986756 14.384184 4.326845 24 C 2.448969 6.709162 8.678110 5.391746 5.484675 25 C 6.430863 1.323535 1.353612 11.832648 4.039354 26 C 3.734750 7.909714 9.799025 4.832230 6.781628 27 C 2.827970 6.495457 8.631585 4.832499 5.530263 28 C 4.870164 8.771630 10.742781 3.509812 7.876585 29 C 4.212080 7.515525 9.685362 3.509886 6.823829 30 C 5.063464 8.597954 10.693368 2.592093 7.897546 31 C 6.457866 9.732566 11.845352 1.163531 9.213771 32 H 3.327936 4.925422 5.933462 10.929980 2.141522 33 H 2.999068 2.717500 4.209078 9.417973 2.165548 34 H 4.022461 3.298834 3.917536 11.047896 2.202773 35 H 2.764321 5.292283 7.051358 9.268662 2.819044 36 H 4.039492 5.460167 6.747488 11.021492 2.763136 37 H 3.252180 6.374546 7.830110 10.137844 3.497058 38 H 3.752280 1.945370 4.033802 9.614950 1.929741 39 H 5.198973 3.496370 4.752008 11.357765 2.709140 40 H 7.576615 5.867034 5.273875 15.005189 4.724268 41 H 7.518782 5.168990 5.457120 13.820704 4.711579 42 H 6.402844 3.227061 2.154165 12.972751 3.908178 43 H 3.358825 7.255764 8.682407 7.738205 5.766135 44 H 7.142359 2.102566 2.149661 12.019810 4.873393 45 H 4.093849 8.330733 10.071641 5.636195 7.082022 46 H 2.452234 5.727739 7.916925 5.653466 4.738252 47 H 5.836953 9.732975 11.645772 3.491017 8.861993 48 H 4.845880 7.644138 9.863290 3.491094 7.148478 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529711 3.905643 3.060937 0.000000 15 C 1.502804 2.891953 3.854835 2.489372 0.000000 16 C 3.163053 3.070239 1.395388 3.827963 4.486772 17 C 3.560773 3.635429 1.395885 3.611157 4.890495 18 C 3.665165 4.403795 5.861127 4.277685 2.217223 19 C 4.445705 4.370804 2.449854 4.851776 5.829126 20 C 4.740598 4.792196 2.440261 4.674848 6.151832 21 C 4.803700 2.523870 3.401985 5.991522 5.400931 22 C 3.912917 4.503586 6.154378 4.781122 2.437235 23 C 5.074263 5.062727 2.795203 5.183444 6.522001 24 C 4.924504 5.527350 6.982498 5.318016 3.578016 25 C 5.570219 3.465676 4.006411 6.469709 6.135867 26 C 6.153947 6.679953 8.288189 6.583049 4.722116 27 C 5.200567 5.762674 6.971131 5.365725 4.115716 28 C 7.344185 7.806694 9.382513 7.655688 5.970255 29 C 6.562173 7.034802 8.236553 6.632418 5.501236 30 C 7.522262 7.964098 9.362704 7.679817 6.298477 31 C 8.895427 9.286806 10.656471 8.982898 7.708679 32 H 1.094787 2.806603 2.638571 2.154788 2.114119 33 H 2.845100 1.092474 3.455583 4.187913 2.617952 34 H 2.745380 1.088793 2.861098 4.219336 3.076716 35 H 2.163940 4.187561 3.522347 1.090994 2.739772 36 H 2.169375 4.235452 2.686795 1.093194 3.442191 37 H 2.165098 4.704679 4.007950 1.093088 2.733412 38 H 3.225320 2.418201 2.703141 3.785986 3.728870 39 H 3.745765 3.881457 2.131144 3.614353 4.907267 40 H 5.161827 5.049957 3.426965 5.636659 6.479472 41 H 5.623754 5.704730 3.426532 5.379595 7.006916 42 H 4.969310 2.862405 3.711408 6.238316 5.568113 43 H 4.949667 5.363942 7.153189 5.830705 3.498211 44 H 6.419488 4.448423 4.798474 7.183206 6.978389 45 H 6.339652 6.866893 8.569952 6.883361 4.849167 46 H 4.546814 5.147869 6.111192 4.615884 3.708896 47 H 8.285540 8.718639 10.374658 8.627671 6.868264 48 H 7.027452 7.462390 8.476203 6.967823 6.135333 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620374 6.751625 0.000000 19 C 1.385823 2.786130 7.983474 0.000000 20 C 2.762011 1.392004 8.096620 2.428506 0.000000 21 C 3.439558 4.090569 6.840124 4.147067 4.710068 22 C 6.648422 7.243104 1.373371 8.011249 8.523765 23 C 2.370385 2.387640 8.613777 1.388701 1.387840 24 C 7.880792 7.709655 1.467740 9.232269 9.085483 25 C 4.602643 4.080846 7.279450 5.197950 4.728845 26 C 9.106536 9.076488 2.508205 10.473308 10.449346 27 C 8.053291 7.460679 2.478544 9.350391 8.835408 28 C 10.292860 10.057032 3.777479 11.649392 11.439938 29 C 9.369568 8.619365 3.758526 10.646407 9.979763 30 C 10.414004 9.856071 4.267158 11.731398 11.230696 31 C 11.753587 11.064914 5.695693 13.054050 12.426613 32 H 2.755108 3.856812 4.315360 3.989107 4.830081 33 H 4.123331 4.468716 3.612527 5.446813 5.718651 34 H 2.909216 4.161343 4.713292 4.189214 5.156167 35 H 4.551081 3.809505 4.075132 5.572778 4.968514 36 H 3.362483 2.986329 5.339818 4.149263 3.837059 37 H 4.552999 4.616680 4.323586 5.522050 5.572659 38 H 3.982394 2.866324 4.858347 5.029646 4.178774 39 H 3.355127 1.084346 6.524272 3.870423 2.149202 40 H 2.154292 3.869938 8.651467 1.083857 3.414789 41 H 3.846525 2.167050 8.857326 3.404479 1.084606 42 H 3.347685 4.591166 7.109631 3.980395 5.090081 43 H 7.567213 8.278955 2.219678 8.921797 9.548355 44 H 5.483413 4.605819 7.994891 5.958141 5.140172 45 H 9.245731 9.484174 2.740929 10.617962 10.833668 46 H 7.274417 6.487880 2.665988 8.525322 7.850754 47 H 11.234241 11.094215 4.655315 12.600599 12.476495 48 H 9.696846 8.688774 4.628169 10.915113 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853823 0.000000 23 C 4.711863 8.834996 0.000000 24 C 7.859949 2.536361 9.745298 0.000000 25 C 2.089801 7.649695 5.229678 8.000122 0.000000 26 C 8.956177 3.029970 11.059050 1.403609 9.169474 27 C 7.982806 3.768182 9.669801 1.403615 7.768273 28 C 10.003155 4.411597 12.148171 2.425137 10.004616 29 C 9.138628 4.951274 10.892322 2.425993 8.732695 30 C 10.088248 5.212573 12.075773 2.799653 9.808633 31 C 11.323567 6.617433 13.335119 4.228215 10.894458 32 H 4.797776 4.233793 4.856993 5.688928 5.924562 33 H 3.247342 3.775199 6.101399 4.630919 3.889928 34 H 2.645799 4.497218 5.139902 5.981318 4.132591 35 H 6.304733 4.871481 5.719474 4.864045 6.452088 36 H 5.961819 5.803195 4.323019 6.375241 6.415436 37 H 6.876142 4.697801 5.948920 5.370445 7.496858 38 H 3.671173 5.579676 5.076069 5.536380 3.129330 39 H 4.554629 7.206474 3.375042 7.309907 4.103654 40 H 4.637347 8.530632 2.164082 9.965348 5.932451 41 H 5.520181 9.390004 2.146713 9.746075 5.204357 42 H 1.080769 6.922289 4.803339 8.247469 3.149699 43 H 7.584221 1.081200 9.807876 2.945861 8.443357 44 H 3.135141 8.478637 5.778242 8.578775 1.081214 45 H 9.135246 2.738686 11.322551 2.164548 9.573035 46 H 7.324711 4.028952 8.748534 2.148133 7.000963 47 H 10.886061 5.076699 13.148448 3.409854 10.946982 48 H 9.440893 5.892832 11.027265 3.411061 8.806098 26 27 28 29 30 26 C 0.000000 27 C 2.417978 0.000000 28 C 1.385729 2.792194 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451564 1.428562 32 H 6.810351 6.134347 8.076461 7.512709 8.386273 33 H 5.731545 4.910600 6.825383 6.149824 7.007780 34 H 7.024393 6.427618 8.244174 7.740466 8.562683 35 H 6.187684 4.660720 7.125543 5.841348 6.979659 36 H 7.661098 6.340265 8.715451 7.574287 8.680278 37 H 6.510420 5.573833 7.606945 6.818098 7.743822 38 H 6.874741 5.163564 7.721820 6.239540 7.448208 39 H 8.704000 6.881466 9.575346 7.946207 9.241388 40 H 11.149891 10.190504 12.375373 11.514563 12.545518 41 H 11.133029 9.363876 12.047850 10.426328 11.729271 42 H 9.279041 8.530724 10.407958 9.744499 10.622132 43 H 2.927626 4.311132 4.259506 5.312235 5.292663 44 H 9.750800 8.196570 10.477653 9.042498 10.155702 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159931 48 H 3.878405 2.150587 3.413127 1.085338 2.158903 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322630 3.301124 0.000000 34 H 9.925620 2.578086 1.778482 0.000000 35 H 8.218922 3.061667 4.289307 4.727589 0.000000 36 H 9.955187 2.501236 4.743047 4.520133 1.775669 37 H 9.049694 2.483914 4.905949 4.855762 1.774302 38 H 8.613373 4.033232 2.566549 3.473930 3.486813 39 H 10.381137 4.310109 4.507684 4.621385 3.490797 40 H 13.895162 4.521078 6.126002 4.662606 6.452892 41 H 12.859389 5.808308 6.569999 6.159634 5.525911 42 H 11.905278 4.726782 3.641135 2.544267 6.711828 43 H 6.626696 5.172364 4.590697 5.262708 5.934199 44 H 11.147198 6.857666 4.779877 5.184206 7.047441 45 H 4.583094 6.842702 5.943339 7.047371 6.647517 46 H 4.597681 5.562926 4.412334 5.915330 3.817393 47 H 2.673674 8.957276 7.720353 9.090149 8.141660 48 H 2.673387 8.041520 6.636425 8.266606 6.066309 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983303 4.821820 0.000000 39 H 3.133481 4.671951 2.394815 0.000000 40 H 4.961503 6.181001 6.006831 4.954202 0.000000 41 H 4.504950 6.274158 4.731747 2.501127 4.303173 42 H 6.195766 7.016012 4.496745 5.224996 4.233925 43 H 6.849215 5.674953 6.556653 8.261182 9.375909 44 H 7.091611 8.242635 3.648086 4.460351 6.723901 45 H 7.970118 6.712365 7.409517 9.223184 11.207074 46 H 5.513568 4.974434 4.242551 5.853904 9.416112 47 H 9.700369 8.515576 8.757383 10.637752 13.290277 48 H 7.821774 7.237677 6.324401 7.910293 11.839802 41 42 43 44 45 41 H 0.000000 42 H 5.989906 0.000000 43 H 10.432897 7.586899 0.000000 44 H 5.409528 4.166842 9.274822 0.000000 45 H 11.589665 9.337610 2.281331 10.236722 0.000000 46 H 8.334574 7.935260 4.777531 7.400748 4.298856 47 H 13.105016 11.246278 4.716265 11.429177 2.459479 48 H 10.351812 10.135861 6.332071 8.995571 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865714 0.0628061 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934201772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391604252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000003 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3667 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001014 -0.000001722 -0.000001692 2 9 0.000000637 -0.000001220 0.000000953 3 9 -0.000000679 0.000000849 0.000002708 4 8 -0.000000473 0.000000555 0.000000242 5 7 0.000000608 -0.000000991 0.000002588 6 7 0.000000415 0.000000109 -0.000001403 7 7 -0.000000197 0.000000229 0.000002700 8 7 0.000000642 -0.000000096 0.000003927 9 7 -0.000000821 0.000001291 -0.000003430 10 6 0.000000188 -0.000000231 0.000000886 11 6 0.000000028 0.000000105 -0.000000671 12 6 0.000000714 -0.000000463 0.000001299 13 6 -0.000000214 0.000000322 0.000000655 14 6 -0.000000365 0.000000251 -0.000001390 15 6 0.000000481 -0.000000816 -0.000000520 16 6 -0.000000078 -0.000000527 0.000001752 17 6 -0.000000888 0.000001096 0.000001417 18 6 -0.000000028 -0.000000967 -0.000002060 19 6 0.000000384 -0.000000173 0.000002100 20 6 -0.000001118 0.000001300 0.000002096 21 6 0.000000726 -0.000001124 0.000002873 22 6 0.000001303 -0.000001567 -0.000001702 23 6 -0.000000403 0.000000854 0.000001829 24 6 0.000000509 -0.000000232 -0.000002073 25 6 -0.000001008 0.000000422 0.000003856 26 6 0.000000957 -0.000000758 -0.000002740 27 6 -0.000000392 0.000000804 -0.000002472 28 6 0.000000137 -0.000000525 -0.000002835 29 6 -0.000000615 0.000000895 -0.000002000 30 6 -0.000000207 0.000000674 -0.000003148 31 6 -0.000000912 0.000000678 -0.000002867 32 1 0.000000634 -0.000000702 -0.000000596 33 1 0.000000503 -0.000000762 0.000000959 34 1 0.000000858 -0.000001446 0.000001001 35 1 -0.000000689 0.000001132 -0.000001328 36 1 -0.000000537 0.000000860 -0.000000837 37 1 -0.000000255 0.000000441 -0.000002052 38 1 -0.000000638 0.000000894 0.000001356 39 1 -0.000001081 0.000001589 0.000001413 40 1 0.000000413 -0.000000692 0.000002010 41 1 -0.000001496 0.000002001 0.000002215 42 1 0.000000983 -0.000001363 0.000003037 43 1 0.000001624 -0.000002060 -0.000002244 44 1 -0.000000512 0.000000695 0.000004197 45 1 0.000001026 -0.000001467 -0.000003024 46 1 -0.000000569 0.000000939 -0.000001401 47 1 0.000000596 -0.000000761 -0.000003525 48 1 -0.000001204 0.000001676 -0.000002061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004197 RMS 0.000001468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000122 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 1.05D-11 DEPred=-1.97D-11 R=-5.30D-01 Trust test=-5.30D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.43818340D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29894 0.70106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30551 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 -0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A11 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 -0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 0.00000 2.14232 A28 2.10620 -0.00000 -0.00000 0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 -0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.708004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633127 2.627136 2 9 0 -3.562614 -1.017879 1.751504 3 9 0 -6.953657 -0.906176 -1.480696 4 8 0 -0.769904 0.275552 -1.203632 5 7 0 -2.138740 1.986179 0.763991 6 7 0 1.556313 -1.068447 0.257635 7 7 0 -1.855252 2.696682 -0.349370 8 7 0 -3.726378 3.486130 0.631535 9 7 0 8.613567 0.928109 -1.745827 10 6 0 -1.497813 -0.216166 -0.101792 11 6 0 -0.873094 -1.582565 0.305070 12 6 0 -1.381770 0.793727 1.068038 13 6 0 -2.971743 -0.418642 -0.466323 14 6 0 -0.802280 -2.536249 -0.888869 15 6 0 0.489297 -1.406006 0.914281 16 6 0 -3.934332 -0.803303 0.467791 17 6 0 -3.417791 -0.208300 -1.772192 18 6 0 2.655889 -0.964239 1.077972 19 6 0 -5.274496 -0.973790 0.158919 20 6 0 -4.752359 -0.368211 -2.134177 21 6 0 -3.260868 2.458879 1.325299 22 6 0 2.411824 -1.233734 2.402341 23 6 0 -5.660374 -0.748563 -1.155943 24 6 0 3.943020 -0.572129 0.491625 25 6 0 -2.836142 3.584626 -0.383375 26 6 0 5.139553 -0.645134 1.221761 27 6 0 3.982844 -0.109143 -0.832835 28 6 0 6.342447 -0.258829 0.652500 29 6 0 5.180359 0.278321 -1.413937 30 6 0 6.367810 0.206441 -0.671248 31 6 0 7.605531 0.604011 -1.263510 32 1 0 -1.531106 -2.008903 1.069148 33 1 0 -0.331250 1.063728 1.198440 34 1 0 -1.765288 0.383514 2.000835 35 1 0 -0.133753 -2.135247 -1.652110 36 1 0 -1.794010 -2.674817 -1.327439 37 1 0 -0.424516 -3.511292 -0.570395 38 1 0 -0.985363 1.225218 -1.278102 39 1 0 -2.686367 0.082955 -2.517842 40 1 0 -5.988726 -1.269217 0.918751 41 1 0 -5.088823 -0.202975 -3.151949 42 1 0 -3.686944 2.036003 2.224018 43 1 0 3.095116 -1.209384 3.239905 44 1 0 -2.900651 4.328057 -1.165791 45 1 0 5.137212 -1.017679 2.241098 46 1 0 3.057370 -0.055775 -1.396093 47 1 0 7.264102 -0.319636 1.222217 48 1 0 5.203996 0.638248 -2.437584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545746 4.266734 6.301749 0.000000 5 N 4.998353 3.467991 6.048781 2.944740 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820846 7 N 5.869884 4.596381 6.344621 2.787403 1.350834 8 N 7.094541 4.644055 5.845443 4.734595 2.188148 9 N 9.345254 12.817081 15.677160 9.421748 11.091925 10 C 3.815816 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593756 2.916354 6.358588 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952735 4.110530 6.391152 2.829550 4.997042 15 C 1.749197 4.155666 7.834749 2.983082 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330629 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638441 19 C 6.554622 2.338549 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557799 21 C 5.883939 3.515757 5.730087 4.167410 1.340777 22 C 1.712540 6.013659 10.143841 5.040277 5.810307 23 C 7.505852 3.595327 1.342716 4.996777 4.854571 24 C 3.975753 7.623682 11.078773 5.079776 6.603555 25 C 7.016620 5.125283 6.190747 3.986494 2.087547 26 C 4.702805 8.726240 12.394238 6.453827 7.752865 27 C 4.966828 8.027362 10.984628 4.782688 6.664385 28 C 6.077176 9.994709 13.481690 7.369962 8.773998 29 C 6.285541 9.388276 12.191875 5.953979 7.824919 30 C 6.759532 10.294756 13.392334 7.157875 8.808450 31 C 8.184086 11.681108 14.638913 8.382087 10.048481 32 H 2.797449 2.361093 6.092763 3.311147 4.052532 33 H 3.241736 3.883386 7.410436 2.565851 2.075255 34 H 3.293176 2.292694 6.379932 3.357240 2.058589 35 H 4.400681 4.958849 6.931889 2.533333 5.181088 36 H 4.822416 3.918328 5.456513 3.125508 5.120332 37 H 3.893448 4.632060 7.088368 3.854928 5.911120 38 H 5.145234 4.566423 6.340695 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833090 40 H 6.972799 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369354 42 H 5.780648 3.092721 5.749151 4.832918 2.128638 43 H 2.449417 6.824762 11.106477 6.073585 6.613246 44 H 7.958341 6.125996 6.627459 4.578680 3.128731 45 H 4.435367 8.713591 12.651217 6.959356 8.009026 46 H 4.893291 7.393051 10.047437 3.846407 5.986243 47 H 6.780830 10.862112 14.484282 8.413338 9.692275 48 H 7.109437 9.856199 12.292656 6.110783 8.122978 6 7 8 9 10 6 N 0.000000 7 N 5.116975 0.000000 8 N 6.985041 2.255330 0.000000 9 N 7.602955 10.708600 12.824568 0.000000 10 C 3.191122 2.945122 4.383066 10.307872 0.000000 11 C 2.483664 4.439018 5.825760 10.025288 1.556553 12 C 3.571663 2.419601 3.596771 10.384732 1.549791 13 C 4.631378 3.311416 4.125774 11.733298 1.531780 14 C 3.005309 5.365015 6.865204 10.069475 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152134 4.297591 12.858758 2.570171 17 C 5.440751 3.592335 4.418364 12.084937 2.544919 18 C 1.375819 5.982478 7.793486 6.859209 4.382316 19 C 6.832178 5.042019 4.744568 14.146503 3.860738 20 C 6.783100 4.579556 4.853632 13.434256 3.840023 21 C 6.065243 2.199277 1.324105 12.360310 3.507252 22 C 2.314948 6.420906 7.942947 7.768042 4.753040 23 C 7.360781 5.196078 4.986787 14.384178 4.326846 24 C 2.448970 6.709125 8.678059 5.391744 5.484662 25 C 6.430836 1.323535 1.353612 11.832547 4.039361 26 C 3.734747 7.909708 9.799002 4.832229 6.781625 27 C 2.827975 6.495365 8.631482 4.832498 5.530234 28 C 4.870162 8.771606 10.742738 3.509812 7.876577 29 C 4.212083 7.515424 9.685245 3.509885 6.823798 30 C 5.063464 8.597887 10.693281 2.592093 7.897526 31 C 6.457866 9.732489 11.845251 1.163531 9.213748 32 H 3.327937 4.925423 5.933474 10.929982 2.141521 33 H 2.999029 2.717506 4.209075 9.417900 2.165549 34 H 4.022434 3.298834 3.917536 11.047836 2.202771 35 H 2.764328 5.292281 7.051374 9.268685 2.819046 36 H 4.039499 5.460163 6.747511 11.021514 2.763135 37 H 3.252201 6.374544 7.830125 10.137892 3.497058 38 H 3.752267 1.945368 4.033807 9.614910 1.929741 39 H 5.198974 3.496369 4.752031 11.357763 2.709138 40 H 7.576609 5.867034 5.273902 15.005171 4.724269 41 H 7.518786 5.168989 5.457152 13.820710 4.711580 42 H 6.402814 3.227060 2.154165 12.972651 3.908190 43 H 3.358825 7.255783 8.682409 7.738197 5.766144 44 H 7.142333 2.102566 2.149661 12.019705 4.873398 45 H 4.093842 8.330760 10.071655 5.636196 7.082028 46 H 2.452243 5.727609 7.916793 5.653465 4.738210 47 H 5.836950 9.732969 11.645747 3.491018 8.861990 48 H 4.845885 7.644002 9.863139 3.491092 7.148440 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560773 3.635430 1.395885 3.611164 4.890498 18 C 3.665164 4.403775 5.861124 4.277688 2.217222 19 C 4.445706 4.370804 2.449854 4.851788 5.829124 20 C 4.740599 4.792197 2.440261 4.674859 6.151834 21 C 4.803707 2.523871 3.402004 5.991536 5.400926 22 C 3.912917 4.503589 6.154381 4.781117 2.437235 23 C 5.074265 5.062727 2.795202 5.183456 6.522001 24 C 4.924504 5.527314 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153944 6.679940 8.288187 6.583043 4.722113 27 C 5.200571 5.762602 6.971113 5.365762 4.115719 28 C 7.344183 7.806669 9.382508 7.655691 5.970253 29 C 6.562177 7.034727 8.236535 6.632456 5.501238 30 C 7.522263 7.964045 9.362691 7.679838 6.298477 31 C 8.895428 9.286748 10.656456 8.982922 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187907 2.617944 34 H 2.745378 1.088794 2.861094 4.219336 3.076708 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745764 3.881457 2.131143 3.614355 4.907271 40 H 5.161829 5.049957 3.426965 5.636672 6.479468 41 H 5.623755 5.704731 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711432 6.238337 5.568108 43 H 4.949668 5.363950 7.153193 5.830699 3.498211 44 H 6.419491 4.448424 4.798485 7.183213 6.978389 45 H 6.339644 6.866905 8.569955 6.883337 4.849161 46 H 4.546822 5.147773 6.111166 4.615943 3.708902 47 H 8.285536 8.718627 10.374657 8.627664 6.868262 48 H 7.027459 7.462297 8.476178 6.967876 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090589 6.840096 4.147091 4.710091 22 C 6.648418 7.243111 1.373371 8.011244 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602654 4.080860 7.279431 5.197963 4.728860 26 C 9.106530 9.076492 2.508205 10.473302 10.449351 27 C 8.053271 7.460672 2.478545 9.350376 8.835405 28 C 10.292851 10.057035 3.777479 11.649385 11.439942 29 C 9.369547 8.619358 3.758526 10.646391 9.979761 30 C 10.413988 9.856069 4.267157 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426613 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909211 4.161339 4.713271 4.189209 5.156162 35 H 4.551095 3.809522 4.075133 5.572796 4.968534 36 H 3.362499 2.986332 5.339820 4.149282 3.837068 37 H 4.553005 4.616684 4.323596 5.522058 5.572666 38 H 3.982394 2.866323 4.858346 5.029645 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347714 4.591191 7.109600 3.980428 5.090110 43 H 7.567209 8.278964 2.219678 8.921792 9.548361 44 H 5.483424 4.605832 7.994874 5.958152 5.140187 45 H 9.245729 9.484180 2.740928 10.617959 10.833673 46 H 7.274391 6.487868 2.665989 8.525304 7.850749 47 H 11.234235 11.094220 4.655314 12.600594 12.476501 48 H 9.696820 8.688763 4.628169 10.915094 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711887 8.834996 0.000000 24 C 7.859900 2.536360 9.745295 0.000000 25 C 2.089800 7.649703 5.229692 8.000080 0.000000 26 C 8.956153 3.029971 11.059050 1.403609 9.169462 27 C 7.982709 3.768179 9.669794 1.403615 7.768173 28 C 10.003112 4.411596 12.148170 2.425137 10.004583 29 C 9.138520 4.951270 10.892315 2.425992 8.732583 30 C 10.088167 5.212570 12.075768 2.799652 9.808555 31 C 11.323475 6.617429 13.335113 4.228213 10.894367 32 H 4.797788 4.233791 4.856988 5.688929 5.924568 33 H 3.247338 3.775204 6.101400 4.630874 3.889929 34 H 2.645799 4.497217 5.139897 5.981284 4.132591 35 H 6.304745 4.871474 5.719494 4.864053 6.452096 36 H 5.961840 5.803191 4.323036 6.375250 6.415445 37 H 6.876154 4.697793 5.948928 5.370469 7.496865 38 H 3.671177 5.579695 5.076068 5.536367 3.129333 39 H 4.554646 7.206485 3.375042 7.309911 4.103667 40 H 4.637370 8.530623 2.164082 9.965337 5.932463 41 H 5.520203 9.390012 2.146713 9.746081 5.204373 42 H 1.080769 6.922280 4.803371 8.247418 3.149698 43 H 7.584220 1.081200 9.807876 2.945858 8.443371 44 H 3.135141 8.478648 5.778255 8.578734 1.081214 45 H 9.135255 2.738689 11.322552 2.164548 9.573058 46 H 7.324588 4.028948 8.748525 2.148134 7.000829 47 H 10.886035 5.076699 13.148449 3.409854 10.946968 48 H 9.440757 5.892828 11.027256 3.411061 8.805949 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512713 8.386275 33 H 5.731530 4.910510 6.825353 6.149732 7.007716 34 H 7.024379 6.427552 8.244149 7.740397 8.562632 35 H 6.187675 4.660759 7.125541 5.841388 6.979678 36 H 7.661092 6.340297 8.715452 7.574320 8.680296 37 H 6.510418 5.573896 7.606956 6.818163 7.743862 38 H 6.874746 5.163513 7.721815 6.239487 7.448177 39 H 8.704008 6.881463 9.575352 7.946203 9.241390 40 H 11.149882 10.190487 12.375363 11.514546 12.545503 41 H 11.133037 9.363880 12.047859 10.426333 11.729277 42 H 9.279012 8.530631 10.407912 9.744395 10.622051 43 H 2.927628 4.311125 4.259505 5.312227 5.292656 44 H 9.750790 8.196470 10.477623 9.042381 10.155623 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322561 3.301126 0.000000 34 H 9.925564 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289298 4.727586 0.000000 36 H 9.955208 2.501238 4.743043 4.520136 1.775669 37 H 9.049739 2.483912 4.905944 4.855761 1.774302 38 H 8.613337 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310103 4.507687 4.621382 3.490810 40 H 13.895145 4.521076 6.126002 4.662602 6.452910 41 H 12.859395 5.808303 6.570002 6.159630 5.525931 42 H 11.905186 4.726799 3.641129 2.544267 6.711845 43 H 6.626688 5.172363 4.590708 5.262712 5.934191 44 H 11.147104 6.857671 4.779880 5.184206 7.047448 45 H 4.583095 6.842694 5.943355 7.047381 6.647488 46 H 4.597680 5.562934 4.412214 5.915246 3.817461 47 H 2.673674 8.957273 7.720339 9.090135 8.141649 48 H 2.673386 8.041528 6.636312 8.266521 6.066366 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671952 2.394814 0.000000 40 H 4.961524 6.181010 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731746 2.501129 4.303173 42 H 6.195796 7.016030 4.496750 5.225016 4.233958 43 H 6.849210 5.674943 6.556675 8.261194 9.375900 44 H 7.091617 8.242641 3.648088 4.460364 6.723912 45 H 7.970095 6.712333 7.409540 9.223193 11.207068 46 H 5.513618 4.974525 4.242471 5.853894 9.416092 47 H 9.700362 8.515572 8.757388 10.637761 13.290269 48 H 7.821822 7.237763 6.324326 7.910285 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432905 7.586890 0.000000 44 H 5.409544 4.166842 9.274838 0.000000 45 H 11.589672 9.337612 2.281343 10.236749 0.000000 46 H 8.334576 7.935145 4.777522 7.400611 4.298856 47 H 13.105026 11.246247 4.716266 11.429166 2.459481 48 H 10.351816 10.135732 6.332061 8.995413 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936268998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393672311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2030 92. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2800 2579. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001227 -0.000001717 -0.000001437 2 9 0.000000823 -0.000001211 0.000001070 3 9 -0.000000644 0.000000883 0.000002681 4 8 -0.000000554 0.000000714 0.000000518 5 7 0.000000272 -0.000000542 0.000002415 6 7 0.000000106 -0.000000175 -0.000001427 7 7 -0.000000107 0.000000251 0.000002614 8 7 0.000000267 -0.000000521 0.000004130 9 7 -0.000000826 0.000001198 -0.000003378 10 6 0.000000006 -0.000000005 0.000000631 11 6 0.000000165 -0.000000209 -0.000000636 12 6 0.000000554 -0.000000730 0.000001224 13 6 -0.000000191 0.000000274 0.000001080 14 6 -0.000000370 0.000000545 -0.000001278 15 6 0.000000464 -0.000000611 -0.000001057 16 6 0.000000170 -0.000000365 0.000001305 17 6 -0.000000821 0.000001118 0.000001480 18 6 0.000000492 -0.000000705 -0.000001900 19 6 0.000000111 -0.000000175 0.000001849 20 6 -0.000000991 0.000001332 0.000002020 21 6 0.000000584 -0.000000925 0.000003132 22 6 0.000001127 -0.000001578 -0.000001801 23 6 -0.000000530 0.000000690 0.000002174 24 6 0.000000312 -0.000000278 -0.000002173 25 6 -0.000000233 0.000000220 0.000003671 26 6 0.000000600 -0.000000754 -0.000002764 27 6 -0.000000393 0.000000579 -0.000001960 28 6 0.000000294 -0.000000379 -0.000003064 29 6 -0.000000626 0.000000941 -0.000002188 30 6 -0.000000293 0.000000514 -0.000002860 31 6 -0.000000593 0.000000892 -0.000003101 32 1 0.000000545 -0.000000729 -0.000000574 33 1 0.000000544 -0.000000794 0.000000887 34 1 0.000000933 -0.000001344 0.000001074 35 1 -0.000000746 0.000001067 -0.000001297 36 1 -0.000000572 0.000000839 -0.000000881 37 1 -0.000000226 0.000000366 -0.000002075 38 1 -0.000000600 0.000000843 0.000001299 39 1 -0.000001152 0.000001612 0.000001343 40 1 0.000000456 -0.000000682 0.000001984 41 1 -0.000001463 0.000002004 0.000002251 42 1 0.000001034 -0.000001479 0.000003032 43 1 0.000001553 -0.000002099 -0.000002207 44 1 -0.000000573 0.000000735 0.000004197 45 1 0.000001058 -0.000001422 -0.000003026 46 1 -0.000000641 0.000000922 -0.000001436 47 1 0.000000591 -0.000000734 -0.000003548 48 1 -0.000001142 0.000001625 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004197 RMS 0.000001454 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 0.000000028 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.27D-11 DEPred=-5.71D-11 R= 3.98D-01 Trust test= 3.98D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.51126198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71023 0.28977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 -0.00000 0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.961480D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633114 2.627138 2 9 0 -3.562616 -1.017889 1.751499 3 9 0 -6.953652 -0.906182 -1.480708 4 8 0 -0.769904 0.275564 -1.203625 5 7 0 -2.138751 1.986179 0.764001 6 7 0 1.556316 -1.068444 0.257635 7 7 0 -1.855261 2.696688 -0.349355 8 7 0 -3.726395 3.486123 0.631545 9 7 0 8.613575 0.928082 -1.745838 10 6 0 -1.497814 -0.216160 -0.101788 11 6 0 -0.873092 -1.582560 0.305069 12 6 0 -1.381777 0.793728 1.068046 13 6 0 -2.971743 -0.418639 -0.466323 14 6 0 -0.802276 -2.536240 -0.888872 15 6 0 0.489299 -1.405999 0.914281 16 6 0 -3.934333 -0.803307 0.467787 17 6 0 -3.417788 -0.208293 -1.772192 18 6 0 2.655891 -0.964234 1.077972 19 6 0 -5.274495 -0.973798 0.158911 20 6 0 -4.752355 -0.368206 -2.134181 21 6 0 -3.260882 2.458871 1.325307 22 6 0 2.411825 -1.233722 2.402342 23 6 0 -5.660370 -0.748566 -1.155951 24 6 0 3.943024 -0.572128 0.491623 25 6 0 -2.836155 3.584628 -0.383361 26 6 0 5.139554 -0.645116 1.221765 27 6 0 3.982851 -0.109166 -0.832844 28 6 0 6.342449 -0.258819 0.652502 29 6 0 5.180367 0.278291 -1.413949 30 6 0 6.367816 0.206427 -0.671255 31 6 0 7.605538 0.603990 -1.263519 32 1 0 -1.531102 -2.008901 1.069146 33 1 0 -0.331258 1.063733 1.198451 34 1 0 -1.765295 0.383510 2.000841 35 1 0 -0.133750 -2.135234 -1.652112 36 1 0 -1.794005 -2.674810 -1.327442 37 1 0 -0.424508 -3.511283 -0.570402 38 1 0 -0.985365 1.225230 -1.278092 39 1 0 -2.686363 0.082968 -2.517840 40 1 0 -5.988726 -1.269231 0.918739 41 1 0 -5.088817 -0.202966 -3.151953 42 1 0 -3.686961 2.035989 2.224022 43 1 0 3.095116 -1.209371 3.239906 44 1 0 -2.900665 4.328061 -1.165773 45 1 0 5.137210 -1.017643 2.241109 46 1 0 3.057379 -0.055810 -1.396107 47 1 0 7.264102 -0.319612 1.222223 48 1 0 5.204007 0.638200 -2.437603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545740 4.266734 6.301749 0.000000 5 N 4.998345 3.467992 6.048780 2.944741 0.000000 6 N 2.562173 5.332697 8.687216 3.058257 4.820855 7 N 5.869875 4.596382 6.344621 2.787404 1.350834 8 N 7.094534 4.644054 5.845437 4.734594 2.188148 9 N 9.345255 12.817090 15.677161 9.421754 11.091950 10 C 3.815812 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593749 2.916354 6.358588 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952739 4.110527 6.391149 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983080 4.293728 16 C 5.234937 1.353564 3.594927 3.737806 3.330629 17 C 6.233198 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255106 9.944523 4.298704 5.638448 19 C 6.554624 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140083 4.557797 21 C 5.883933 3.515756 5.730083 4.167409 1.340777 22 C 1.712540 6.013662 10.143842 5.040272 5.810307 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623688 11.078774 5.079777 6.603567 25 C 7.016612 5.125283 6.190745 3.986493 2.087547 26 C 4.702805 8.726244 12.394238 6.453825 7.752869 27 C 4.966829 8.027372 10.984629 4.782696 6.664413 28 C 6.077177 9.994714 13.481691 7.369962 8.774007 29 C 6.285541 9.388286 12.191877 5.953988 7.824949 30 C 6.759533 10.294764 13.392335 7.157880 8.808470 31 C 8.184087 11.681117 14.638914 8.382092 10.048504 32 H 2.797450 2.361093 6.092765 3.311147 4.052532 33 H 3.241727 3.883386 7.410436 2.565850 2.075255 34 H 3.293171 2.292695 6.379932 3.357240 2.058589 35 H 4.400685 4.958846 6.931884 2.533333 5.181088 36 H 4.822418 3.918323 5.456509 3.125511 5.120332 37 H 3.893454 4.632058 7.088366 3.854929 5.911120 38 H 5.145226 4.566424 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762141 5.369353 42 H 5.780644 3.092719 5.749145 4.832917 2.128638 43 H 2.449416 6.824765 11.106478 6.073580 6.613244 44 H 7.958332 6.125997 6.627457 4.578680 3.128731 45 H 4.435367 8.713593 12.651218 6.959352 8.009020 46 H 4.893291 7.393062 10.047439 3.846421 5.986280 47 H 6.780830 10.862116 14.484282 8.413336 9.692279 48 H 7.109438 9.856210 12.292658 6.110795 8.123016 6 7 8 9 10 6 N 0.000000 7 N 5.116983 0.000000 8 N 6.985050 2.255330 0.000000 9 N 7.602954 10.708625 12.824600 0.000000 10 C 3.191125 2.945122 4.383064 10.307879 0.000000 11 C 2.483664 4.439019 5.825759 10.025287 1.556553 12 C 3.571672 2.419601 3.596771 10.384751 1.549791 13 C 4.631380 3.311416 4.125770 11.733303 1.531780 14 C 3.005306 5.365016 6.865202 10.069467 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152135 4.297588 12.858764 2.570171 17 C 5.440751 3.592335 4.418359 12.084938 2.544919 18 C 1.375819 5.982483 7.793494 6.859209 4.382318 19 C 6.832180 5.042019 4.744564 14.146508 3.860738 20 C 6.783100 4.579556 4.853626 13.434256 3.840023 21 C 6.065251 2.199277 1.324105 12.360339 3.507250 22 C 2.314948 6.420902 7.942947 7.768043 4.753039 23 C 7.360782 5.196078 4.986782 14.384180 4.326845 24 C 2.448970 6.709136 8.678074 5.391745 5.484666 25 C 6.430843 1.323535 1.353612 11.832577 4.039360 26 C 3.734748 7.909710 9.799007 4.832229 6.781625 27 C 2.827973 6.495393 8.631513 4.832498 5.530243 28 C 4.870163 8.771613 10.742749 3.509812 7.876579 29 C 4.212082 7.515455 9.685280 3.509885 6.823808 30 C 5.063464 8.597908 10.693306 2.592093 7.897532 31 C 6.457866 9.732512 11.845280 1.163531 9.213755 32 H 3.327937 4.925423 5.933472 10.929981 2.141521 33 H 2.999041 2.717505 4.209075 9.417922 2.165549 34 H 4.022442 3.298834 3.917536 11.047855 2.202771 35 H 2.764326 5.292281 7.051371 9.268677 2.819045 36 H 4.039497 5.460164 6.747507 11.021506 2.763135 37 H 3.252195 6.374544 7.830122 10.137877 3.497058 38 H 3.752271 1.945369 4.033807 9.614922 1.929741 39 H 5.198974 3.496368 4.752026 11.357764 2.709139 40 H 7.576611 5.867035 5.273899 15.005177 4.724269 41 H 7.518786 5.168988 5.457145 13.820708 4.711580 42 H 6.402823 3.227060 2.154165 12.972680 3.908189 43 H 3.358825 7.255779 8.682409 7.738199 5.766142 44 H 7.142341 2.102566 2.149661 12.019735 4.873397 45 H 4.093844 8.330751 10.071648 5.636196 7.082026 46 H 2.452240 5.727650 7.916834 5.653465 4.738223 47 H 5.836951 9.732970 11.645752 3.491018 8.861991 48 H 4.845883 7.644044 9.863184 3.491092 7.148452 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486770 17 C 3.560773 3.635429 1.395885 3.611163 4.890497 18 C 3.665164 4.403781 5.861125 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829125 20 C 4.740599 4.792197 2.440261 4.674857 6.151834 21 C 4.803706 2.523871 3.402000 5.991533 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527325 6.982493 5.318023 3.578016 25 C 5.570223 3.465677 4.006421 6.469716 6.135867 26 C 6.153945 6.679944 8.288188 6.583045 4.722114 27 C 5.200569 5.762624 6.971118 5.365750 4.115718 28 C 7.344183 7.806677 9.382510 7.655690 5.970253 29 C 6.562176 7.034750 8.236541 6.632444 5.501237 30 C 7.522262 7.964062 9.362695 7.679831 6.298477 31 C 8.895427 9.286766 10.656461 8.982914 7.708679 32 H 1.094787 2.806605 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088793 2.861094 4.219336 3.076711 35 H 2.163939 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623755 5.704730 3.426533 5.379604 7.006919 42 H 4.969320 2.862406 3.711428 6.238333 5.568110 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419491 4.448424 4.798483 7.183212 6.978389 45 H 6.339646 6.866901 8.569954 6.883344 4.849163 46 H 4.546820 5.147803 6.111174 4.615924 3.708900 47 H 8.285537 8.718630 10.374657 8.627666 6.868262 48 H 7.027457 7.462326 8.476186 6.967860 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439576 4.090585 6.840104 4.147087 4.710086 22 C 6.648420 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880784 7.709656 1.467740 9.232263 9.085485 25 C 4.602654 4.080858 7.279437 5.197961 4.728857 26 C 9.106532 9.076491 2.508205 10.473304 10.449350 27 C 8.053278 7.460675 2.478545 9.350381 8.835406 28 C 10.292854 10.057034 3.777479 11.649387 11.439941 29 C 9.369554 8.619361 3.758526 10.646396 9.979762 30 C 10.413993 9.856070 4.267157 11.731390 11.230697 31 C 11.753575 11.064912 5.695692 13.054040 12.426614 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468718 3.612509 5.446813 5.718652 34 H 2.909212 4.161339 4.713278 4.189209 5.156162 35 H 4.551091 3.809518 4.075132 5.572791 4.968530 36 H 3.362495 2.986332 5.339819 4.149277 3.837067 37 H 4.553003 4.616684 4.323593 5.522056 5.572665 38 H 3.982394 2.866323 4.858347 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347710 4.591186 7.109609 3.980423 5.090104 43 H 7.567211 8.278962 2.219678 8.921794 9.548360 44 H 5.483423 4.605830 7.994879 5.958151 5.140184 45 H 9.245729 9.484178 2.740928 10.617960 10.833671 46 H 7.274400 6.487872 2.665989 8.525310 7.850751 47 H 11.234237 11.094219 4.655314 12.600595 12.476500 48 H 9.696828 8.688767 4.628169 10.915100 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711882 8.834997 0.000000 24 C 7.859914 2.536360 9.745297 0.000000 25 C 2.089800 7.649701 5.229690 8.000092 0.000000 26 C 8.956159 3.029971 11.059050 1.403609 9.169465 27 C 7.982738 3.768181 9.669796 1.403615 7.768204 28 C 10.003124 4.411597 12.148170 2.425137 10.004592 29 C 9.138553 4.951272 10.892318 2.425992 8.732617 30 C 10.088191 5.212571 12.075770 2.799652 9.808578 31 C 11.323502 6.617430 13.335115 4.228213 10.894394 32 H 4.797786 4.233792 4.856991 5.688928 5.924568 33 H 3.247338 3.775203 6.101400 4.630888 3.889929 34 H 2.645799 4.497219 5.139897 5.981295 4.132591 35 H 6.304743 4.871476 5.719489 4.864050 6.452095 36 H 5.961836 5.803192 4.323032 6.375247 6.415444 37 H 6.876152 4.697794 5.948927 5.370461 7.496864 38 H 3.671176 5.579690 5.076068 5.536371 3.129333 39 H 4.554642 7.206482 3.375042 7.309910 4.103664 40 H 4.637367 8.530627 2.164082 9.965341 5.932462 41 H 5.520198 9.390010 2.146713 9.746080 5.204369 42 H 1.080769 6.922283 4.803365 8.247433 3.149698 43 H 7.584221 1.081200 9.807877 2.945859 8.443367 44 H 3.135141 8.478646 5.778253 8.578746 1.081214 45 H 9.135251 2.738688 11.322552 2.164548 9.573050 46 H 7.324626 4.028950 8.748528 2.148133 7.000870 47 H 10.886041 5.076699 13.148449 3.409854 10.946971 48 H 9.440799 5.892829 11.027259 3.411061 8.805995 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076459 7.512712 8.386274 33 H 5.731534 4.910538 6.825362 6.149761 7.007736 34 H 7.024384 6.427573 8.244157 7.740420 8.562649 35 H 6.187677 4.660747 7.125541 5.841375 6.979672 36 H 7.661093 6.340286 8.715451 7.574309 8.680290 37 H 6.510419 5.573876 7.606952 6.818143 7.743850 38 H 6.874744 5.163529 7.721817 6.239503 7.448186 39 H 8.704006 6.881464 9.575350 7.946205 9.241389 40 H 11.149885 10.190493 12.375366 11.514551 12.545508 41 H 11.133035 9.363879 12.047857 10.426332 11.729276 42 H 9.279020 8.530659 10.407924 9.744426 10.622074 43 H 2.927627 4.311128 4.259505 5.312229 5.292658 44 H 9.750792 8.196500 10.477631 9.042417 10.155646 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322583 3.301125 0.000000 34 H 9.925582 2.578087 1.778482 0.000000 35 H 8.218937 3.061666 4.289301 4.727587 0.000000 36 H 9.955201 2.501237 4.743044 4.520135 1.775669 37 H 9.049724 2.483912 4.905945 4.855761 1.774302 38 H 8.613348 4.033232 2.566554 3.473929 3.486811 39 H 10.381137 4.310106 4.507686 4.621381 3.490807 40 H 13.895150 4.521077 6.126002 4.662602 6.452905 41 H 12.859394 5.808306 6.570001 6.159630 5.525927 42 H 11.905213 4.726796 3.641130 2.544267 6.711842 43 H 6.626690 5.172364 4.590705 5.262713 5.934193 44 H 11.147132 6.857671 4.779879 5.184206 7.047448 45 H 4.583094 6.842696 5.943349 7.047379 6.647496 46 H 4.597680 5.562931 4.412252 5.915273 3.817440 47 H 2.673675 8.957274 7.720343 9.090140 8.141652 48 H 2.673386 8.041525 6.636348 8.266548 6.066348 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133478 4.671953 2.394813 0.000000 40 H 4.961518 6.181008 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731746 2.501128 4.303173 42 H 6.195790 7.016027 4.496749 5.225011 4.233954 43 H 6.849211 5.674945 6.556669 8.261191 9.375904 44 H 7.091617 8.242641 3.648088 4.460361 6.723912 45 H 7.970101 6.712343 7.409533 9.223190 11.207070 46 H 5.513602 4.974497 4.242496 5.853897 9.416099 47 H 9.700364 8.515573 8.757387 10.637758 13.290271 48 H 7.821807 7.237736 6.324349 7.910288 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989928 0.000000 43 H 10.432904 7.586893 0.000000 44 H 5.409540 4.166842 9.274834 0.000000 45 H 11.589670 9.337610 2.281338 10.236739 0.000000 46 H 8.334576 7.935180 4.777525 7.400653 4.298856 47 H 13.105023 11.246254 4.716265 11.429168 2.459480 48 H 10.351815 10.135772 6.332065 8.995461 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933698336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391101584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2823 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1444 408. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001209 -0.000001738 -0.000001454 2 9 0.000000809 -0.000001195 0.000001003 3 9 -0.000000674 0.000000881 0.000002681 4 8 -0.000000570 0.000000744 0.000000506 5 7 0.000000380 -0.000000632 0.000002357 6 7 0.000000214 -0.000000126 -0.000001391 7 7 -0.000000187 0.000000196 0.000002673 8 7 0.000000313 -0.000000388 0.000004017 9 7 -0.000000851 0.000001218 -0.000003364 10 6 0.000000022 -0.000000010 0.000000636 11 6 0.000000141 -0.000000155 -0.000000593 12 6 0.000000511 -0.000000676 0.000001200 13 6 -0.000000213 0.000000274 0.000001066 14 6 -0.000000369 0.000000516 -0.000001291 15 6 0.000000448 -0.000000641 -0.000001022 16 6 0.000000202 -0.000000382 0.000001401 17 6 -0.000000832 0.000001108 0.000001480 18 6 0.000000429 -0.000000732 -0.000001893 19 6 0.000000146 -0.000000171 0.000001902 20 6 -0.000000979 0.000001331 0.000002010 21 6 0.000000652 -0.000000941 0.000003115 22 6 0.000001183 -0.000001555 -0.000001882 23 6 -0.000000528 0.000000712 0.000002101 24 6 0.000000293 -0.000000290 -0.000002165 25 6 -0.000000325 0.000000229 0.000003729 26 6 0.000000586 -0.000000776 -0.000002788 27 6 -0.000000409 0.000000591 -0.000001932 28 6 0.000000280 -0.000000450 -0.000002929 29 6 -0.000000769 0.000000962 -0.000002236 30 6 -0.000000371 0.000000495 -0.000002812 31 6 -0.000000388 0.000000936 -0.000003200 32 1 0.000000542 -0.000000730 -0.000000579 33 1 0.000000549 -0.000000796 0.000000892 34 1 0.000000927 -0.000001360 0.000001081 35 1 -0.000000735 0.000001073 -0.000001307 36 1 -0.000000578 0.000000840 -0.000000884 37 1 -0.000000224 0.000000362 -0.000002069 38 1 -0.000000588 0.000000819 0.000001304 39 1 -0.000001149 0.000001601 0.000001348 40 1 0.000000440 -0.000000678 0.000001990 41 1 -0.000001462 0.000001997 0.000002259 42 1 0.000001014 -0.000001492 0.000003082 43 1 0.000001543 -0.000002097 -0.000002215 44 1 -0.000000565 0.000000711 0.000004212 45 1 0.000001063 -0.000001440 -0.000003045 46 1 -0.000000618 0.000000940 -0.000001422 47 1 0.000000612 -0.000000744 -0.000003567 48 1 -0.000001124 0.000001660 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004212 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000028 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= -5.05D-11 DEPred=-6.96D-12 R= 7.25D+00 Trust test= 7.25D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.30235129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51684 0.48316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 -0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 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1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 -0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 -0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 -0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 -0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 -0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 -0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 -0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 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D98 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 -0.00000 -0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 -0.00000 0.00000 -3.13172 D102 0.02246 0.00000 0.00000 -0.00000 0.00000 0.02247 D103 0.00784 -0.00000 0.00000 -0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D106 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 -0.00000 0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 -0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 -0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 -0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D119 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.312402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633119 2.627138 2 9 0 -3.562616 -1.017885 1.751501 3 9 0 -6.953654 -0.906179 -1.480703 4 8 0 -0.769904 0.275558 -1.203628 5 7 0 -2.138746 1.986179 0.763997 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855257 2.696686 -0.349361 8 7 0 -3.726388 3.486126 0.631541 9 7 0 8.613571 0.928093 -1.745834 10 6 0 -1.497814 -0.216163 -0.101790 11 6 0 -0.873093 -1.582562 0.305070 12 6 0 -1.381774 0.793727 1.068043 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802278 -2.536244 -0.888871 15 6 0 0.489298 -1.406002 0.914281 16 6 0 -3.934333 -0.803306 0.467789 17 6 0 -3.417789 -0.208296 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274495 -0.973795 0.158914 20 6 0 -4.752357 -0.368208 -2.134180 21 6 0 -3.260876 2.458875 1.325303 22 6 0 2.411825 -1.233727 2.402342 23 6 0 -5.660372 -0.748565 -1.155948 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836149 3.584627 -0.383367 26 6 0 5.139553 -0.645125 1.221763 27 6 0 3.982848 -0.109155 -0.832840 28 6 0 6.342449 -0.258825 0.652501 29 6 0 5.180363 0.278305 -1.413944 30 6 0 6.367814 0.206433 -0.671252 31 6 0 7.605535 0.603998 -1.263516 32 1 0 -1.531104 -2.008902 1.069147 33 1 0 -0.331254 1.063731 1.198446 34 1 0 -1.765293 0.383512 2.000839 35 1 0 -0.133751 -2.135240 -1.652111 36 1 0 -1.794007 -2.674814 -1.327441 37 1 0 -0.424511 -3.511287 -0.570398 38 1 0 -0.985364 1.225225 -1.278096 39 1 0 -2.686364 0.082962 -2.517841 40 1 0 -5.988726 -1.269225 0.918744 41 1 0 -5.088819 -0.202970 -3.151952 42 1 0 -3.686954 2.035996 2.224020 43 1 0 3.095116 -1.209376 3.239906 44 1 0 -2.900659 4.328059 -1.165781 45 1 0 5.137211 -1.017660 2.241104 46 1 0 3.057375 -0.055793 -1.396101 47 1 0 7.264103 -0.319625 1.222220 48 1 0 5.204002 0.638223 -2.437594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545743 4.266734 6.301749 0.000000 5 N 4.998349 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820851 7 N 5.869879 4.596382 6.344621 2.787404 1.350834 8 N 7.094537 4.644055 5.845440 4.734595 2.188148 9 N 9.345255 12.817087 15.677160 9.421751 11.091940 10 C 3.815814 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593752 2.916354 6.358588 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952737 4.110529 6.391151 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330629 17 C 6.233199 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255105 9.944523 4.298704 5.638445 19 C 6.554624 2.338549 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883936 3.515757 5.730085 4.167410 1.340777 22 C 1.712540 6.013661 10.143842 5.040274 5.810307 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623686 11.078773 5.079776 6.603562 25 C 7.016615 5.125284 6.190746 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453826 7.752868 27 C 4.966829 8.027368 10.984628 4.782692 6.664400 28 C 6.077177 9.994712 13.481691 7.369962 8.774004 29 C 6.285541 9.388282 12.191876 5.953984 7.824936 30 C 6.759532 10.294761 13.392334 7.157878 8.808462 31 C 8.184087 11.681114 14.638914 8.382090 10.048495 32 H 2.797450 2.361094 6.092765 3.311147 4.052532 33 H 3.241730 3.883386 7.410436 2.565851 2.075255 34 H 3.293174 2.292695 6.379932 3.357240 2.058589 35 H 4.400683 4.958848 6.931886 2.533333 5.181088 36 H 4.822417 3.918325 5.456511 3.125510 5.120332 37 H 3.893451 4.632059 7.088367 3.854929 5.911120 38 H 5.145230 4.566424 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780646 3.092720 5.749148 4.832918 2.128638 43 H 2.449417 6.824765 11.106478 6.073582 6.613245 44 H 7.958336 6.125997 6.627458 4.578680 3.128731 45 H 4.435367 8.713593 12.651218 6.959354 8.009023 46 H 4.893291 7.393057 10.047438 3.846414 5.986263 47 H 6.780830 10.862115 14.484283 8.413337 9.692279 48 H 7.109437 9.856206 12.292657 6.110789 8.122999 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985046 2.255330 0.000000 9 N 7.602955 10.708615 12.824587 0.000000 10 C 3.191124 2.945122 4.383065 10.307876 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571668 2.419601 3.596771 10.384743 1.549791 13 C 4.631379 3.311416 4.125772 11.733301 1.531780 14 C 3.005307 5.365015 6.865203 10.069470 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152135 4.297590 12.858762 2.570172 17 C 5.440751 3.592335 4.418362 12.084938 2.544919 18 C 1.375819 5.982481 7.793491 6.859209 4.382317 19 C 6.832179 5.042019 4.744566 14.146506 3.860738 20 C 6.783100 4.579556 4.853629 13.434256 3.840023 21 C 6.065248 2.199277 1.324105 12.360327 3.507251 22 C 2.314948 6.420904 7.942947 7.768043 4.753040 23 C 7.360782 5.196078 4.986784 14.384179 4.326846 24 C 2.448970 6.709132 8.678068 5.391745 5.484665 25 C 6.430840 1.323535 1.353612 11.832565 4.039361 26 C 3.734748 7.909710 9.799006 4.832230 6.781625 27 C 2.827974 6.495380 8.631499 4.832498 5.530239 28 C 4.870162 8.771611 10.742745 3.509812 7.876578 29 C 4.212083 7.515441 9.685264 3.509885 6.823804 30 C 5.063464 8.597899 10.693295 2.592093 7.897529 31 C 6.457866 9.732503 11.845268 1.163531 9.213752 32 H 3.327937 4.925423 5.933473 10.929981 2.141521 33 H 2.999036 2.717505 4.209075 9.417913 2.165549 34 H 4.022439 3.298834 3.917536 11.047848 2.202771 35 H 2.764327 5.292281 7.051373 9.268680 2.819046 36 H 4.039498 5.460164 6.747509 11.021510 2.763135 37 H 3.252197 6.374544 7.830124 10.137883 3.497058 38 H 3.752269 1.945369 4.033807 9.614917 1.929741 39 H 5.198974 3.496368 4.752029 11.357763 2.709138 40 H 7.576610 5.867035 5.273900 15.005175 4.724269 41 H 7.518786 5.168988 5.457148 13.820708 4.711580 42 H 6.402819 3.227060 2.154165 12.972668 3.908190 43 H 3.358825 7.255781 8.682409 7.738198 5.766143 44 H 7.142337 2.102566 2.149661 12.019722 4.873398 45 H 4.093843 8.330756 10.071652 5.636196 7.082027 46 H 2.452241 5.727631 7.916815 5.653465 4.738217 47 H 5.836951 9.732971 11.645751 3.491018 8.861991 48 H 4.845884 7.644025 9.863164 3.491092 7.148446 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560773 3.635429 1.395885 3.611163 4.890498 18 C 3.665164 4.403779 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740599 4.792197 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402002 5.991535 5.400927 22 C 3.912917 4.503590 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527321 6.982492 5.318025 3.578016 25 C 5.570223 3.465677 4.006422 6.469717 6.135867 26 C 6.153944 6.679943 8.288188 6.583044 4.722114 27 C 5.200570 5.762614 6.971116 5.365756 4.115718 28 C 7.344183 7.806674 9.382509 7.655690 5.970253 29 C 6.562177 7.034740 8.236538 6.632449 5.501238 30 C 7.522262 7.964055 9.362694 7.679834 6.298477 31 C 8.895428 9.286759 10.656459 8.982917 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088793 2.861094 4.219335 3.076710 35 H 2.163939 4.187558 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636670 6.479469 41 H 5.623755 5.704730 3.426533 5.379604 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568110 43 H 4.949668 5.363950 7.153193 5.830699 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978390 45 H 6.339645 6.866904 8.569955 6.883340 4.849162 46 H 4.546821 5.147789 6.111171 4.615933 3.708901 47 H 8.285537 8.718630 10.374657 8.627665 6.868262 48 H 7.027458 7.462313 8.476182 6.967867 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090587 6.840101 4.147089 4.710089 22 C 6.648419 7.243110 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232262 9.085485 25 C 4.602654 4.080859 7.279434 5.197962 4.728859 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053275 7.460673 2.478545 9.350379 8.835406 28 C 10.292853 10.057034 3.777479 11.649386 11.439941 29 C 9.369551 8.619359 3.758526 10.646394 9.979762 30 C 10.413991 9.856069 4.267157 11.731388 11.230697 31 C 11.753573 11.064911 5.695692 13.054039 12.426614 32 H 2.755105 3.856809 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612505 5.446813 5.718653 34 H 2.909212 4.161339 4.713275 4.189209 5.156162 35 H 4.551093 3.809520 4.075132 5.572793 4.968532 36 H 3.362497 2.986332 5.339819 4.149279 3.837068 37 H 4.553004 4.616684 4.323594 5.522057 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347712 4.591188 7.109605 3.980426 5.090107 43 H 7.567211 8.278963 2.219678 8.921794 9.548360 44 H 5.483424 4.605831 7.994877 5.958152 5.140186 45 H 9.245729 9.484179 2.740928 10.617960 10.833672 46 H 7.274396 6.487870 2.665989 8.525307 7.850750 47 H 11.234236 11.094220 4.655314 12.600595 12.476501 48 H 9.696825 8.688765 4.628169 10.915098 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859908 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229691 8.000087 0.000000 26 C 8.956157 3.029971 11.059050 1.403609 9.169464 27 C 7.982725 3.768180 9.669795 1.403615 7.768190 28 C 10.003120 4.411596 12.148170 2.425137 10.004589 29 C 9.138538 4.951271 10.892317 2.425992 8.732601 30 C 10.088181 5.212570 12.075769 2.799652 9.808568 31 C 11.323491 6.617430 13.335115 4.228214 10.894383 32 H 4.797787 4.233792 4.856990 5.688928 5.924568 33 H 3.247338 3.775204 6.101400 4.630883 3.889929 34 H 2.645798 4.497219 5.139897 5.981291 4.132591 35 H 6.304744 4.871475 5.719492 4.864051 6.452096 36 H 5.961838 5.803191 4.323034 6.375248 6.415445 37 H 6.876153 4.697793 5.948928 5.370464 7.496865 38 H 3.671177 5.579692 5.076068 5.536369 3.129333 39 H 4.554644 7.206483 3.375042 7.309910 4.103666 40 H 4.637368 8.530626 2.164082 9.965340 5.932463 41 H 5.520200 9.390011 2.146713 9.746080 5.204371 42 H 1.080769 6.922282 4.803368 8.247427 3.149698 43 H 7.584221 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478647 5.778255 8.578741 1.081214 45 H 9.135254 2.738689 11.322552 2.164548 9.573055 46 H 7.324609 4.028949 8.748526 2.148134 7.000851 47 H 10.886040 5.076699 13.148449 3.409854 10.946971 48 H 9.440780 5.892829 11.027257 3.411061 8.805974 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134351 8.076459 7.512712 8.386274 33 H 5.731533 4.910526 6.825359 6.149749 7.007728 34 H 7.024383 6.427564 8.244154 7.740410 8.562642 35 H 6.187676 4.660752 7.125541 5.841381 6.979674 36 H 7.661092 6.340291 8.715451 7.574314 8.680293 37 H 6.510418 5.573885 7.606953 6.818152 7.743855 38 H 6.874745 5.163521 7.721816 6.239496 7.448182 39 H 8.704007 6.881463 9.575351 7.946204 9.241389 40 H 11.149884 10.190491 12.375365 11.514549 12.545506 41 H 11.133036 9.363879 12.047858 10.426333 11.729276 42 H 9.279017 8.530647 10.407920 9.744413 10.622065 43 H 2.927628 4.311126 4.259504 5.312228 5.292657 44 H 9.750792 8.196486 10.477628 9.042401 10.155636 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322574 3.301125 0.000000 34 H 9.925575 2.578087 1.778482 0.000000 35 H 8.218940 3.061666 4.289300 4.727587 0.000000 36 H 9.955204 2.501238 4.743044 4.520135 1.775669 37 H 9.049730 2.483912 4.905945 4.855760 1.774302 38 H 8.613343 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310105 4.507687 4.621381 3.490808 40 H 13.895149 4.521077 6.126002 4.662602 6.452907 41 H 12.859394 5.808305 6.570002 6.159630 5.525929 42 H 11.905202 4.726798 3.641129 2.544267 6.711844 43 H 6.626689 5.172364 4.590706 5.262714 5.934192 44 H 11.147120 6.857672 4.779880 5.184206 7.047449 45 H 4.583095 6.842695 5.943353 7.047381 6.647492 46 H 4.597680 5.562932 4.412235 5.915261 3.817450 47 H 2.673675 8.957273 7.720342 9.090139 8.141650 48 H 2.673386 8.041526 6.636332 8.266537 6.066356 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133477 4.671952 2.394814 0.000000 40 H 4.961521 6.181009 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731746 2.501129 4.303173 42 H 6.195793 7.016028 4.496750 5.225014 4.233956 43 H 6.849211 5.674944 6.556671 8.261192 9.375903 44 H 7.091618 8.242641 3.648089 4.460363 6.723912 45 H 7.970098 6.712337 7.409537 9.223191 11.207069 46 H 5.513609 4.974510 4.242484 5.853896 9.416096 47 H 9.700362 8.515572 8.757388 10.637759 13.290271 48 H 7.821814 7.237748 6.324338 7.910286 11.839785 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432904 7.586892 0.000000 44 H 5.409543 4.166842 9.274836 0.000000 45 H 11.589671 9.337612 2.281340 10.236744 0.000000 46 H 8.334576 7.935164 4.777524 7.400633 4.298856 47 H 13.105024 11.246252 4.716265 11.429168 2.459480 48 H 10.351815 10.135754 6.332063 8.995439 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934204870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391608176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2810 2623. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.55D-09 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001237 -0.000001727 -0.000001434 2 9 0.000000828 -0.000001195 0.000001004 3 9 -0.000000677 0.000000882 0.000002673 4 8 -0.000000569 0.000000768 0.000000548 5 7 0.000000341 -0.000000585 0.000002371 6 7 0.000000165 -0.000000155 -0.000001405 7 7 -0.000000164 0.000000195 0.000002650 8 7 0.000000301 -0.000000454 0.000004028 9 7 -0.000000808 0.000001224 -0.000003379 10 6 -0.000000011 0.000000011 0.000000592 11 6 0.000000155 -0.000000190 -0.000000578 12 6 0.000000499 -0.000000707 0.000001178 13 6 -0.000000220 0.000000265 0.000001130 14 6 -0.000000375 0.000000537 -0.000001271 15 6 0.000000445 -0.000000624 -0.000001073 16 6 0.000000219 -0.000000369 0.000001342 17 6 -0.000000811 0.000001112 0.000001498 18 6 0.000000466 -0.000000711 -0.000001857 19 6 0.000000137 -0.000000170 0.000001877 20 6 -0.000000986 0.000001334 0.000001998 21 6 0.000000626 -0.000000912 0.000003128 22 6 0.000001155 -0.000001563 -0.000001881 23 6 -0.000000523 0.000000694 0.000002150 24 6 0.000000265 -0.000000293 -0.000002182 25 6 -0.000000282 0.000000239 0.000003721 26 6 0.000000629 -0.000000761 -0.000002785 27 6 -0.000000372 0.000000592 -0.000001937 28 6 0.000000313 -0.000000374 -0.000003114 29 6 -0.000000617 0.000000958 -0.000002178 30 6 -0.000000310 0.000000493 -0.000002814 31 6 -0.000000635 0.000000867 -0.000003092 32 1 0.000000535 -0.000000730 -0.000000584 33 1 0.000000557 -0.000000798 0.000000884 34 1 0.000000933 -0.000001353 0.000001100 35 1 -0.000000735 0.000001069 -0.000001312 36 1 -0.000000581 0.000000838 -0.000000889 37 1 -0.000000221 0.000000357 -0.000002073 38 1 -0.000000591 0.000000810 0.000001296 39 1 -0.000001157 0.000001610 0.000001337 40 1 0.000000446 -0.000000679 0.000001982 41 1 -0.000001458 0.000002000 0.000002263 42 1 0.000001024 -0.000001505 0.000003073 43 1 0.000001539 -0.000002101 -0.000002206 44 1 -0.000000566 0.000000710 0.000004218 45 1 0.000001055 -0.000001429 -0.000003026 46 1 -0.000000640 0.000000926 -0.000001428 47 1 0.000000574 -0.000000736 -0.000003568 48 1 -0.000001134 0.000001630 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000011 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 2.14D-11 DEPred=-3.31D-12 R=-6.45D+00 Trust test=-6.45D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-8.33260977D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 -0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 -0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 -0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 -0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 -0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A71 2.07534 0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 -0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 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0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.373890D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633116 2.627137 2 9 0 -3.562616 -1.017888 1.751499 3 9 0 -6.953653 -0.906180 -1.480707 4 8 0 -0.769904 0.275562 -1.203626 5 7 0 -2.138749 1.986178 0.764000 6 7 0 1.556316 -1.068445 0.257635 7 7 0 -1.855259 2.696687 -0.349356 8 7 0 -3.726392 3.486124 0.631545 9 7 0 8.613573 0.928086 -1.745837 10 6 0 -1.497814 -0.216162 -0.101788 11 6 0 -0.873092 -1.582561 0.305069 12 6 0 -1.381776 0.793727 1.068046 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802277 -2.536242 -0.888872 15 6 0 0.489298 -1.406001 0.914281 16 6 0 -3.934333 -0.803307 0.467787 17 6 0 -3.417789 -0.208293 -1.772192 18 6 0 2.655891 -0.964234 1.077972 19 6 0 -5.274495 -0.973797 0.158912 20 6 0 -4.752355 -0.368206 -2.134181 21 6 0 -3.260880 2.458872 1.325307 22 6 0 2.411825 -1.233724 2.402342 23 6 0 -5.660371 -0.748565 -1.155950 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836152 3.584628 -0.383361 26 6 0 5.139553 -0.645116 1.221765 27 6 0 3.982851 -0.109165 -0.832844 28 6 0 6.342449 -0.258818 0.652503 29 6 0 5.180366 0.278293 -1.413949 30 6 0 6.367815 0.206429 -0.671254 31 6 0 7.605537 0.603993 -1.263518 32 1 0 -1.531103 -2.008902 1.069146 33 1 0 -0.331257 1.063731 1.198450 34 1 0 -1.765295 0.383510 2.000840 35 1 0 -0.133750 -2.135236 -1.652112 36 1 0 -1.794006 -2.674811 -1.327442 37 1 0 -0.424509 -3.511284 -0.570401 38 1 0 -0.985364 1.225228 -1.278093 39 1 0 -2.686363 0.082967 -2.517840 40 1 0 -5.988726 -1.269229 0.918740 41 1 0 -5.088818 -0.202966 -3.151953 42 1 0 -3.686959 2.035991 2.224022 43 1 0 3.095116 -1.209372 3.239906 44 1 0 -2.900662 4.328061 -1.165774 45 1 0 5.137210 -1.017643 2.241109 46 1 0 3.057378 -0.055810 -1.396107 47 1 0 7.264101 -0.319611 1.222224 48 1 0 5.204006 0.638202 -2.437602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545741 4.266734 6.301749 0.000000 5 N 4.998346 3.467992 6.048780 2.944740 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820854 7 N 5.869876 4.596382 6.344621 2.787403 1.350834 8 N 7.094535 4.644055 5.845439 4.734594 2.188148 9 N 9.345255 12.817089 15.677160 9.421753 11.091947 10 C 3.815812 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593750 2.916354 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110527 6.391150 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983080 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330629 17 C 6.233198 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255106 9.944523 4.298703 5.638447 19 C 6.554624 2.338549 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883934 3.515757 5.730084 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040272 5.810306 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623687 11.078773 5.079776 6.603565 25 C 7.016612 5.125284 6.190746 3.986493 2.087547 26 C 4.702805 8.726244 12.394238 6.453824 7.752867 27 C 4.966829 8.027371 10.984629 4.782695 6.664410 28 C 6.077177 9.994713 13.481690 7.369961 8.774004 29 C 6.285541 9.388285 12.191876 5.953987 7.824946 30 C 6.759533 10.294763 13.392334 7.157879 8.808467 31 C 8.184087 11.681116 14.638914 8.382091 10.048501 32 H 2.797450 2.361093 6.092766 3.311147 4.052532 33 H 3.241727 3.883386 7.410436 2.565851 2.075255 34 H 3.293172 2.292695 6.379932 3.357240 2.058589 35 H 4.400684 4.958846 6.931885 2.533333 5.181088 36 H 4.822418 3.918323 5.456510 3.125511 5.120332 37 H 3.893454 4.632058 7.088367 3.854929 5.911120 38 H 5.145227 4.566424 6.340696 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780644 3.092720 5.749146 4.832917 2.128638 43 H 2.449416 6.824765 11.106478 6.073580 6.613244 44 H 7.958333 6.125997 6.627458 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959351 8.009018 46 H 4.893291 7.393061 10.047439 3.846420 5.986277 47 H 6.780830 10.862115 14.484282 8.413335 9.692277 48 H 7.109438 9.856209 12.292657 6.110794 8.123013 6 7 8 9 10 6 N 0.000000 7 N 5.116981 0.000000 8 N 6.985049 2.255330 0.000000 9 N 7.602955 10.708621 12.824595 0.000000 10 C 3.191125 2.945122 4.383065 10.307878 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571671 2.419601 3.596771 10.384748 1.549791 13 C 4.631379 3.311416 4.125771 11.733302 1.531780 14 C 3.005306 5.365016 6.865203 10.069468 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152135 4.297590 12.858764 2.570171 17 C 5.440751 3.592335 4.418360 12.084938 2.544919 18 C 1.375819 5.982482 7.793492 6.859209 4.382318 19 C 6.832180 5.042020 4.744565 14.146507 3.860738 20 C 6.783100 4.579556 4.853627 13.434256 3.840023 21 C 6.065250 2.199277 1.324105 12.360335 3.507251 22 C 2.314948 6.420902 7.942946 7.768043 4.753039 23 C 7.360782 5.196078 4.986783 14.384179 4.326845 24 C 2.448970 6.709134 8.678071 5.391745 5.484665 25 C 6.430842 1.323535 1.353612 11.832572 4.039360 26 C 3.734748 7.909707 9.799004 4.832230 6.781625 27 C 2.827973 6.495390 8.631510 4.832498 5.530242 28 C 4.870163 8.771610 10.742745 3.509812 7.876579 29 C 4.212082 7.515452 9.685276 3.509885 6.823807 30 C 5.063464 8.597904 10.693302 2.592093 7.897531 31 C 6.457866 9.732509 11.845276 1.163531 9.213754 32 H 3.327937 4.925423 5.933473 10.929981 2.141521 33 H 2.999039 2.717505 4.209075 9.417920 2.165549 34 H 4.022441 3.298834 3.917536 11.047853 2.202771 35 H 2.764326 5.292281 7.051372 9.268678 2.819046 36 H 4.039497 5.460164 6.747508 11.021507 2.763135 37 H 3.252195 6.374544 7.830123 10.137879 3.497058 38 H 3.752270 1.945369 4.033807 9.614920 1.929741 39 H 5.198974 3.496367 4.752027 11.357763 2.709138 40 H 7.576610 5.867036 5.273900 15.005176 4.724269 41 H 7.518786 5.168988 5.457146 13.820708 4.711580 42 H 6.402822 3.227060 2.154165 12.972676 3.908189 43 H 3.358825 7.255778 8.682408 7.738199 5.766142 44 H 7.142339 2.102566 2.149661 12.019730 4.873398 45 H 4.093844 8.330749 10.071646 5.636196 7.082025 46 H 2.452240 5.727647 7.916831 5.653465 4.738222 47 H 5.836951 9.732968 11.645749 3.491018 8.861990 48 H 4.845883 7.644040 9.863180 3.491092 7.148451 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486770 17 C 3.560774 3.635429 1.395885 3.611163 4.890498 18 C 3.665164 4.403780 5.861125 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151834 21 C 4.803707 2.523871 3.402001 5.991534 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527324 6.982493 5.318024 3.578016 25 C 5.570223 3.465677 4.006422 6.469717 6.135867 26 C 6.153945 6.679943 8.288188 6.583045 4.722114 27 C 5.200569 5.762622 6.971118 5.365751 4.115718 28 C 7.344184 7.806675 9.382509 7.655690 5.970253 29 C 6.562176 7.034748 8.236540 6.632445 5.501237 30 C 7.522262 7.964060 9.362695 7.679832 6.298477 31 C 8.895427 9.286764 10.656460 8.982915 7.708679 32 H 1.094787 2.806605 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861094 4.219335 3.076711 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623756 5.704730 3.426533 5.379604 7.006920 42 H 4.969320 2.862406 3.711429 6.238334 5.568110 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419491 4.448424 4.798484 7.183212 6.978389 45 H 6.339646 6.866900 8.569954 6.883344 4.849163 46 H 4.546820 5.147801 6.111174 4.615925 3.708900 47 H 8.285537 8.718629 10.374657 8.627667 6.868262 48 H 7.027457 7.462323 8.476185 6.967861 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439577 4.090586 6.840103 4.147088 4.710087 22 C 6.648419 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232263 9.085485 25 C 4.602654 4.080858 7.279435 5.197962 4.728858 26 C 9.106531 9.076491 2.508205 10.473304 10.449349 27 C 8.053277 7.460674 2.478545 9.350381 8.835406 28 C 10.292853 10.057034 3.777479 11.649387 11.439941 29 C 9.369553 8.619360 3.758526 10.646396 9.979762 30 C 10.413992 9.856069 4.267157 11.731389 11.230697 31 C 11.753574 11.064911 5.695692 13.054039 12.426613 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468718 3.612507 5.446813 5.718652 34 H 2.909212 4.161339 4.713277 4.189209 5.156162 35 H 4.551091 3.809519 4.075132 5.572791 4.968531 36 H 3.362495 2.986333 5.339819 4.149277 3.837068 37 H 4.553003 4.616684 4.323593 5.522056 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347711 4.591187 7.109608 3.980424 5.090105 43 H 7.567211 8.278962 2.219678 8.921794 9.548360 44 H 5.483424 4.605830 7.994877 5.958152 5.140185 45 H 9.245729 9.484178 2.740928 10.617960 10.833671 46 H 7.274399 6.487872 2.665989 8.525309 7.850751 47 H 11.234236 11.094219 4.655314 12.600595 12.476500 48 H 9.696827 8.688766 4.628169 10.915100 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711883 8.834997 0.000000 24 C 7.859912 2.536360 9.745296 0.000000 25 C 2.089800 7.649701 5.229691 8.000090 0.000000 26 C 8.956157 3.029971 11.059050 1.403609 9.169462 27 C 7.982735 3.768181 9.669796 1.403615 7.768200 28 C 10.003121 4.411596 12.148170 2.425137 10.004589 29 C 9.138549 4.951272 10.892317 2.425992 8.732613 30 C 10.088187 5.212571 12.075769 2.799652 9.808574 31 C 11.323498 6.617430 13.335115 4.228214 10.894390 32 H 4.797786 4.233792 4.856991 5.688928 5.924568 33 H 3.247338 3.775202 6.101400 4.630886 3.889929 34 H 2.645799 4.497219 5.139897 5.981294 4.132591 35 H 6.304743 4.871476 5.719490 4.864050 6.452096 36 H 5.961837 5.803192 4.323033 6.375247 6.415445 37 H 6.876153 4.697795 5.948927 5.370463 7.496864 38 H 3.671176 5.579690 5.076068 5.536369 3.129333 39 H 4.554642 7.206482 3.375042 7.309910 4.103664 40 H 4.637368 8.530626 2.164082 9.965341 5.932463 41 H 5.520198 9.390010 2.146713 9.746080 5.204370 42 H 1.080769 6.922282 4.803366 8.247431 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443367 44 H 3.135141 8.478645 5.778254 8.578744 1.081214 45 H 9.135249 2.738688 11.322551 2.164548 9.573048 46 H 7.324623 4.028950 8.748528 2.148133 7.000867 47 H 10.886038 5.076699 13.148448 3.409854 10.946968 48 H 9.440795 5.892829 11.027258 3.411061 8.805990 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512712 8.386274 33 H 5.731532 4.910536 6.825360 6.149758 7.007733 34 H 7.024383 6.427571 8.244156 7.740418 8.562647 35 H 6.187678 4.660747 7.125542 5.841376 6.979673 36 H 7.661094 6.340287 8.715452 7.574310 8.680291 37 H 6.510420 5.573878 7.606954 6.818144 7.743851 38 H 6.874743 5.163527 7.721815 6.239501 7.448184 39 H 8.704006 6.881464 9.575350 7.946204 9.241389 40 H 11.149885 10.190492 12.375366 11.514551 12.545507 41 H 11.133035 9.363879 12.047857 10.426332 11.729276 42 H 9.279017 8.530656 10.407921 9.744423 10.622071 43 H 2.927627 4.311128 4.259505 5.312229 5.292658 44 H 9.750789 8.196497 10.477627 9.042412 10.155642 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322580 3.301125 0.000000 34 H 9.925580 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501237 4.743044 4.520135 1.775669 37 H 9.049727 2.483912 4.905945 4.855761 1.774302 38 H 8.613346 4.033232 2.566554 3.473929 3.486812 39 H 10.381137 4.310106 4.507686 4.621381 3.490808 40 H 13.895150 4.521077 6.126002 4.662602 6.452905 41 H 12.859393 5.808306 6.570001 6.159629 5.525928 42 H 11.905209 4.726797 3.641129 2.544267 6.711843 43 H 6.626690 5.172364 4.590705 5.262713 5.934192 44 H 11.147127 6.857671 4.779879 5.184206 7.047448 45 H 4.583094 6.842696 5.943348 7.047378 6.647496 46 H 4.597680 5.562931 4.412250 5.915271 3.817441 47 H 2.673675 8.957274 7.720341 9.090139 8.141653 48 H 2.673386 8.041525 6.636345 8.266546 6.066349 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133479 4.671953 2.394814 0.000000 40 H 4.961519 6.181008 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731746 2.501129 4.303173 42 H 6.195791 7.016028 4.496750 5.225012 4.233955 43 H 6.849211 5.674945 6.556669 8.261191 9.375904 44 H 7.091617 8.242641 3.648088 4.460362 6.723913 45 H 7.970102 6.712344 7.409532 9.223190 11.207069 46 H 5.513603 4.974498 4.242494 5.853897 9.416098 47 H 9.700364 8.515575 8.757385 10.637758 13.290271 48 H 7.821808 7.237738 6.324347 7.910287 11.839787 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432904 7.586892 0.000000 44 H 5.409541 4.166842 9.274833 0.000000 45 H 11.589670 9.337608 2.281338 10.236737 0.000000 46 H 8.334576 7.935178 4.777525 7.400649 4.298856 47 H 13.105023 11.246251 4.716265 11.429164 2.459480 48 H 10.351815 10.135768 6.332065 8.995456 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934044703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391447980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 264 162. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001223 -0.000001728 -0.000001445 2 9 0.000000807 -0.000001199 0.000001012 3 9 -0.000000688 0.000000880 0.000002671 4 8 -0.000000549 0.000000726 0.000000519 5 7 0.000000293 -0.000000605 0.000002464 6 7 0.000000138 -0.000000145 -0.000001413 7 7 -0.000000127 0.000000216 0.000002601 8 7 0.000000360 -0.000000477 0.000004068 9 7 -0.000000838 0.000001216 -0.000003371 10 6 -0.000000019 -0.000000007 0.000000621 11 6 0.000000154 -0.000000185 -0.000000606 12 6 0.000000544 -0.000000718 0.000001198 13 6 -0.000000227 0.000000262 0.000001093 14 6 -0.000000377 0.000000531 -0.000001277 15 6 0.000000472 -0.000000624 -0.000001045 16 6 0.000000194 -0.000000368 0.000001340 17 6 -0.000000791 0.000001107 0.000001510 18 6 0.000000429 -0.000000729 -0.000001880 19 6 0.000000155 -0.000000169 0.000001887 20 6 -0.000001002 0.000001334 0.000001994 21 6 0.000000606 -0.000000915 0.000003097 22 6 0.000001152 -0.000001574 -0.000001830 23 6 -0.000000502 0.000000699 0.000002170 24 6 0.000000294 -0.000000284 -0.000002170 25 6 -0.000000356 0.000000272 0.000003716 26 6 0.000000665 -0.000000766 -0.000002761 27 6 -0.000000383 0.000000612 -0.000002004 28 6 0.000000295 -0.000000386 -0.000003093 29 6 -0.000000613 0.000000962 -0.000002164 30 6 -0.000000320 0.000000506 -0.000002835 31 6 -0.000000592 0.000000877 -0.000003104 32 1 0.000000550 -0.000000728 -0.000000582 33 1 0.000000555 -0.000000792 0.000000891 34 1 0.000000932 -0.000001346 0.000001079 35 1 -0.000000735 0.000001071 -0.000001307 36 1 -0.000000573 0.000000840 -0.000000882 37 1 -0.000000225 0.000000364 -0.000002073 38 1 -0.000000601 0.000000829 0.000001298 39 1 -0.000001152 0.000001605 0.000001337 40 1 0.000000446 -0.000000676 0.000001983 41 1 -0.000001464 0.000002000 0.000002249 42 1 0.000001037 -0.000001480 0.000003046 43 1 0.000001551 -0.000002100 -0.000002209 44 1 -0.000000562 0.000000712 0.000004208 45 1 0.000001054 -0.000001447 -0.000003032 46 1 -0.000000643 0.000000936 -0.000001425 47 1 0.000000583 -0.000000753 -0.000003560 48 1 -0.000001147 0.000001645 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000022 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 Trust test= 0.00D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.43128280D-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= 1.21173831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 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2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 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3.13915 D30 -0.93648 0.00000 0.00000 0.00001 0.00001 -0.93647 D31 1.22130 0.00000 0.00000 0.00001 0.00001 1.22131 D32 -3.01178 0.00000 0.00000 0.00001 0.00001 -3.01177 D33 -3.00713 0.00000 0.00000 0.00001 0.00001 -3.00712 D34 -0.84935 0.00000 0.00000 0.00001 0.00001 -0.84934 D35 1.20075 0.00000 0.00000 0.00001 0.00001 1.20076 D36 1.16897 -0.00000 0.00000 0.00001 0.00001 1.16898 D37 -2.95643 -0.00000 0.00000 0.00001 0.00001 -2.95643 D38 -0.90633 -0.00000 0.00000 0.00001 0.00001 -0.90632 D39 1.23636 0.00000 0.00000 -0.00000 -0.00000 1.23636 D40 -0.84473 0.00000 0.00000 -0.00000 -0.00000 -0.84474 D41 -2.95500 0.00000 0.00000 -0.00000 -0.00000 -2.95500 D42 -2.98963 -0.00000 0.00000 -0.00000 -0.00000 -2.98963 D43 1.21246 -0.00000 0.00000 -0.00000 -0.00000 1.21246 D44 -0.89780 -0.00000 0.00000 -0.00000 -0.00000 -0.89781 D45 -0.88602 0.00000 0.00000 -0.00000 -0.00000 -0.88603 D46 -2.96712 0.00000 0.00000 -0.00000 -0.00000 -2.96712 D47 1.20580 0.00000 0.00000 -0.00000 -0.00000 1.20580 D48 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0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.211318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633154 2.627134 2 9 0 -3.562611 -1.017866 1.751512 3 9 0 -6.953666 -0.906168 -1.480674 4 8 0 -0.769907 0.275527 -1.203649 5 7 0 -2.138722 1.986179 0.763968 6 7 0 1.556308 -1.068451 0.257637 7 7 0 -1.855237 2.696671 -0.349401 8 7 0 -3.726341 3.486151 0.631518 9 7 0 8.613550 0.928161 -1.745808 10 6 0 -1.497812 -0.216177 -0.101800 11 6 0 -0.873098 -1.582576 0.305071 12 6 0 -1.381759 0.793724 1.068022 13 6 0 -2.971746 -0.418649 -0.466322 14 6 0 -0.802287 -2.536269 -0.888861 15 6 0 0.489293 -1.406018 0.914282 16 6 0 -3.934333 -0.803297 0.467799 17 6 0 -3.417798 -0.208316 -1.772191 18 6 0 2.655884 -0.964250 1.077973 19 6 0 -5.274499 -0.973778 0.158935 20 6 0 -4.752369 -0.368221 -2.134169 21 6 0 -3.260837 2.458899 1.325285 22 6 0 2.411823 -1.233757 2.402340 23 6 0 -5.660381 -0.748559 -1.155928 24 6 0 3.943014 -0.572128 0.491628 25 6 0 -2.836115 3.584627 -0.383402 26 6 0 5.139552 -0.645168 1.221752 27 6 0 3.982830 -0.109096 -0.832816 28 6 0 6.342444 -0.258851 0.652496 29 6 0 5.180342 0.278381 -1.413914 30 6 0 6.367799 0.206467 -0.671236 31 6 0 7.605517 0.604050 -1.263494 32 1 0 -1.531111 -2.008906 1.069152 33 1 0 -0.331236 1.063719 1.198419 34 1 0 -1.765278 0.383520 2.000822 35 1 0 -0.133755 -2.135275 -1.652103 36 1 0 -1.794016 -2.674834 -1.327433 37 1 0 -0.424528 -3.511311 -0.570379 38 1 0 -0.985360 1.225194 -1.278125 39 1 0 -2.686374 0.082929 -2.517846 40 1 0 -5.988727 -1.269195 0.918771 41 1 0 -5.088836 -0.202991 -3.151941 42 1 0 -3.686910 2.036037 2.224012 43 1 0 3.095117 -1.209411 3.239902 44 1 0 -2.900623 4.328052 -1.165824 45 1 0 5.137216 -1.017753 2.241075 46 1 0 3.057352 -0.055702 -1.396065 47 1 0 7.264103 -0.319685 1.222202 48 1 0 5.203973 0.638344 -2.437548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686017 0.000000 4 O 4.545760 4.266736 6.301748 0.000000 5 N 4.998369 3.467995 6.048783 2.944741 0.000000 6 N 2.562173 5.332687 8.687216 3.058252 4.820828 7 N 5.869903 4.596384 6.344621 2.787403 1.350834 8 N 7.094556 4.644067 5.845464 4.734601 2.188148 9 N 9.345252 12.817065 15.677158 9.421737 11.091877 10 C 3.815825 2.888055 5.669544 1.409146 2.451672 11 C 2.840292 3.105570 6.373360 2.395711 3.814237 12 C 3.593772 2.916356 6.358588 2.409020 1.444781 13 C 4.998348 2.372124 4.137907 2.423556 2.826790 14 C 3.952727 4.110536 6.391161 2.829547 4.997043 15 C 1.749196 4.155664 7.834750 2.983087 4.293723 16 C 5.234938 1.353564 3.594927 3.737806 3.330632 17 C 6.233205 3.618401 3.615846 2.751122 3.589422 18 C 2.536747 6.255095 9.944521 4.298708 5.638429 19 C 6.554622 2.338548 2.347869 4.869163 4.354367 20 C 7.394292 4.115347 2.358422 4.140082 4.557801 21 C 5.883953 3.515769 5.730102 4.167415 1.340777 22 C 1.712541 6.013655 10.143841 5.040288 5.810311 23 C 7.505852 3.595327 1.342716 4.996776 4.854573 24 C 3.975753 7.623673 11.078772 5.079774 6.603531 25 C 7.016638 5.125290 6.190757 3.986498 2.087547 26 C 4.702805 8.726235 12.394238 6.453832 7.752859 27 C 4.966827 8.027346 10.984625 4.782672 6.664330 28 C 6.077176 9.994701 13.481691 7.369964 8.773982 29 C 6.285539 9.388259 12.191874 5.953964 7.824861 30 C 6.759531 10.294743 13.392333 7.157868 8.808410 31 C 8.184084 11.681094 14.638912 8.382078 10.048437 32 H 2.797447 2.361094 6.092761 3.311146 4.052534 33 H 3.241754 3.883386 7.410437 2.565855 2.075255 34 H 3.293191 2.292693 6.379928 3.357240 2.058588 35 H 4.400673 4.958855 6.931903 2.533331 5.181088 36 H 4.822409 3.918338 5.456524 3.125501 5.120335 37 H 3.893433 4.632063 7.088375 3.854927 5.911120 38 H 5.145250 4.566425 6.340695 0.976645 2.465661 39 H 6.426921 4.495215 4.501535 2.331750 3.833092 40 H 6.972797 2.577337 2.611558 5.841825 5.044201 41 H 8.347001 5.199735 2.600997 4.762140 5.369356 42 H 5.780660 3.092738 5.749171 4.832925 2.128638 43 H 2.449418 6.824759 11.106477 6.073598 6.613253 44 H 7.958359 6.126003 6.627469 4.578683 3.128731 45 H 4.435366 8.713590 12.651217 6.959367 8.009040 46 H 4.893290 7.393031 10.047434 3.846380 5.986168 47 H 6.780830 10.862107 14.484284 8.413343 9.692271 48 H 7.109436 9.856178 12.292653 6.110760 8.122902 6 7 8 9 10 6 N 0.000000 7 N 5.116959 0.000000 8 N 6.985024 2.255330 0.000000 9 N 7.602955 10.708551 12.824504 0.000000 10 C 3.191114 2.945122 4.383073 10.307857 0.000000 11 C 2.483664 4.439018 5.825767 10.025288 1.556553 12 C 3.571646 2.419602 3.596772 10.384696 1.549791 13 C 4.631374 3.311416 4.125788 11.733288 1.531781 14 C 3.005315 5.365014 6.865216 10.069490 2.546772 15 C 1.297557 4.891397 6.464120 8.861604 2.529176 16 C 5.501055 4.152136 4.297607 12.858747 2.570173 17 C 5.440750 3.592336 4.418382 12.084933 2.544919 18 C 1.375819 5.982470 7.793471 6.859208 4.382313 19 C 6.832175 5.042019 4.744586 14.146495 3.860739 20 C 6.783101 4.579556 4.853652 13.434255 3.840024 21 C 6.065224 2.199277 1.324105 12.360252 3.507258 22 C 2.314948 6.420914 7.942947 7.768040 4.753045 23 C 7.360780 5.196077 4.986807 14.384174 4.326846 24 C 2.448970 6.709105 8.678030 5.391743 5.484655 25 C 6.430820 1.323536 1.353611 11.832489 4.039365 26 C 3.734745 7.909707 9.798991 4.832229 6.781624 27 C 2.827978 6.495309 8.631419 4.832497 5.530216 28 C 4.870161 8.771595 10.742715 3.509812 7.876573 29 C 4.212086 7.515363 9.685174 3.509884 6.823780 30 C 5.063464 8.597849 10.693230 2.592093 7.897514 31 C 6.457866 9.732445 11.845193 1.163531 9.213735 32 H 3.327938 4.925424 5.933482 10.929983 2.141521 33 H 2.999007 2.717509 4.209072 9.417858 2.165550 34 H 4.022418 3.298835 3.917536 11.047803 2.202770 35 H 2.764332 5.292280 7.051385 9.268699 2.819047 36 H 4.039503 5.460161 6.747526 11.021527 2.763134 37 H 3.252213 6.374543 7.830134 10.137919 3.497058 38 H 3.752259 1.945368 4.033812 9.614886 1.929741 39 H 5.198974 3.496369 4.752047 11.357762 2.709137 40 H 7.576605 5.867035 5.273919 15.005161 4.724270 41 H 7.518788 5.168988 5.457172 13.820713 4.711580 42 H 6.402796 3.227060 2.154164 12.972593 3.908199 43 H 3.358825 7.255795 8.682411 7.738192 5.766149 44 H 7.142319 2.102566 2.149661 12.019643 4.873402 45 H 4.093837 8.330780 10.071667 5.636197 7.082032 46 H 2.452249 5.727529 7.916710 5.653464 4.738184 47 H 5.836948 9.732970 11.645736 3.491018 8.861989 48 H 4.845889 7.643920 9.863047 3.491091 7.148416 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060948 0.000000 15 C 1.502804 2.891943 3.854835 2.489372 0.000000 16 C 3.163055 3.070241 1.395390 3.827980 4.486768 17 C 3.560773 3.635430 1.395885 3.611168 4.890500 18 C 3.665163 4.403763 5.861122 4.277690 2.217222 19 C 4.445708 4.370804 2.449854 4.851796 5.829123 20 C 4.740600 4.792197 2.440261 4.674865 6.151836 21 C 4.803712 2.523871 3.402016 5.991545 5.400924 22 C 3.912917 4.503593 6.154384 4.781114 2.437235 23 C 5.074266 5.062726 2.795202 5.183465 6.522002 24 C 4.924504 5.527295 6.982487 5.318033 3.578016 25 C 5.570226 3.465679 4.006431 6.469723 6.135867 26 C 6.153941 6.679935 8.288187 6.583039 4.722112 27 C 5.200573 5.762558 6.971102 5.365785 4.115721 28 C 7.344181 7.806656 9.382506 7.655690 5.970252 29 C 6.562180 7.034682 8.236523 6.632480 5.501240 30 C 7.522263 7.964015 9.362684 7.679850 6.298477 31 C 8.895428 9.286715 10.656448 8.982935 7.708679 32 H 1.094787 2.806607 2.638565 2.154788 2.114117 33 H 2.845095 1.092474 3.455585 4.187905 2.617939 34 H 2.745376 1.088793 2.861091 4.219335 3.076704 35 H 2.163939 4.187556 3.522367 1.090994 2.739769 36 H 2.169375 4.235452 2.686807 1.093193 3.442191 37 H 2.165098 4.704676 4.007955 1.093088 2.733413 38 H 3.225319 2.418202 2.703141 3.785980 3.728878 39 H 3.745763 3.881456 2.131142 3.614356 4.907273 40 H 5.161831 5.049957 3.426965 5.636681 6.479466 41 H 5.623756 5.704731 3.426533 5.379611 7.006923 42 H 4.969329 2.862407 3.711447 6.238350 5.568106 43 H 4.949668 5.363956 7.153197 5.830694 3.498211 44 H 6.419495 4.448425 4.798492 7.183218 6.978390 45 H 6.339638 6.866916 8.569958 6.883320 4.849157 46 H 4.546828 5.147713 6.111151 4.615980 3.708906 47 H 8.285534 8.718623 10.374657 8.627658 6.868260 48 H 7.027463 7.462240 8.476163 6.967909 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620361 6.751628 0.000000 19 C 1.385823 2.786129 7.983464 0.000000 20 C 2.762013 1.392004 8.096624 2.428507 0.000000 21 C 3.439593 4.090602 6.840080 4.147105 4.710106 22 C 6.648417 7.243116 1.373371 8.011242 8.523773 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880774 7.709655 1.467741 9.232256 9.085486 25 C 4.602663 4.080871 7.279420 5.197971 4.728871 26 C 9.106527 9.076495 2.508204 10.473300 10.449354 27 C 8.053259 7.460668 2.478545 9.350368 8.835404 28 C 10.292846 10.057037 3.777478 11.649381 11.439945 29 C 9.369535 8.619354 3.758526 10.646382 9.979760 30 C 10.413979 9.856067 4.267156 11.731379 11.230697 31 C 11.753559 11.064908 5.695691 13.054028 12.426614 32 H 2.755103 3.856804 4.315358 3.989102 4.830073 33 H 4.123331 4.468721 3.612486 5.446813 5.718655 34 H 2.909208 4.161337 4.713259 4.189205 5.156159 35 H 4.551104 3.809531 4.075132 5.572806 4.968547 36 H 3.362509 2.986334 5.339821 4.149293 3.837074 37 H 4.553009 4.616687 4.323601 5.522063 5.572671 38 H 3.982395 2.866323 4.858346 5.029645 4.178772 39 H 3.355127 1.084346 6.524280 3.870423 2.149204 40 H 2.154292 3.869938 8.651453 1.083857 3.414789 41 H 3.846527 2.167050 8.857335 3.404480 1.084606 42 H 3.347733 4.591207 7.109582 3.980449 5.090128 43 H 7.567209 8.278969 2.219677 8.921790 9.548365 44 H 5.483431 4.605842 7.994864 5.958160 5.140197 45 H 9.245729 9.484185 2.740926 10.617958 10.833676 46 H 7.274376 6.487860 2.665989 8.525293 7.850745 47 H 11.234233 11.094224 4.655314 12.600592 12.476505 48 H 9.696804 8.688756 4.628170 10.915083 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711902 8.834997 0.000000 24 C 7.859871 2.536360 9.745294 0.000000 25 C 2.089800 7.649709 5.229701 8.000056 0.000000 26 C 8.956142 3.029972 11.059050 1.403609 9.169458 27 C 7.982650 3.768177 9.669789 1.403615 7.768113 28 C 10.003090 4.411596 12.148169 2.425136 10.004567 29 C 9.138456 4.951268 10.892311 2.425992 8.732515 30 C 10.088120 5.212568 12.075765 2.799651 9.808510 31 C 11.323422 6.617427 13.335110 4.228212 10.894315 32 H 4.797795 4.233790 4.856987 5.688929 5.924573 33 H 3.247334 3.775208 6.101401 4.630849 3.889930 34 H 2.645798 4.497218 5.139893 5.981265 4.132591 35 H 6.304753 4.871469 5.719507 4.864058 6.452103 36 H 5.961853 5.803188 4.323046 6.375254 6.415452 37 H 6.876162 4.697787 5.948934 5.370482 7.496870 38 H 3.671180 5.579706 5.076067 5.536359 3.129336 39 H 4.554657 7.206491 3.375042 7.309913 4.103677 40 H 4.637383 8.530620 2.164082 9.965332 5.932471 41 H 5.520217 9.390017 2.146713 9.746085 5.204384 42 H 1.080769 6.922275 4.803390 8.247388 3.149698 43 H 7.584221 1.081200 9.807877 2.945856 8.443379 44 H 3.135141 8.478656 5.778264 8.578711 1.081214 45 H 9.135265 2.738691 11.322552 2.164547 9.573077 46 H 7.324511 4.028946 8.748518 2.148134 7.000745 47 H 10.886024 5.076699 13.148450 3.409854 10.946965 48 H 9.440675 5.892825 11.027250 3.411061 8.805857 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385728 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810346 6.134355 8.076458 7.512716 8.386275 33 H 5.731523 4.910456 6.825338 6.149678 7.007679 34 H 7.024373 6.427513 8.244136 7.740356 8.562604 35 H 6.187667 4.660784 7.125539 5.841413 6.979689 36 H 7.661087 6.340316 8.715451 7.574341 8.680306 37 H 6.510414 5.573934 7.606960 6.818203 7.743885 38 H 6.874750 5.163482 7.721814 6.239454 7.448159 39 H 8.704013 6.881459 9.575356 7.946200 9.241390 40 H 11.149879 10.190478 12.375358 11.514535 12.545495 41 H 11.133042 9.363882 12.047864 10.426336 11.729281 42 H 9.278998 8.530574 10.407887 9.744333 10.622003 43 H 2.927629 4.311121 4.259503 5.312221 5.292652 44 H 9.750787 8.196408 10.477608 9.042311 10.155577 45 H 1.085285 3.406915 2.133563 3.878243 3.390370 46 H 3.396468 1.084717 3.876817 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322522 3.301127 0.000000 34 H 9.925532 2.578089 1.778482 0.000000 35 H 8.218957 3.061666 4.289294 4.727584 0.000000 36 H 9.955220 2.501239 4.743041 4.520137 1.775669 37 H 9.049764 2.483910 4.905941 4.855759 1.774303 38 H 8.613316 4.033231 2.566559 3.473929 3.486810 39 H 10.381136 4.310100 4.507689 4.621378 3.490817 40 H 13.895136 4.521076 6.126002 4.662598 6.452921 41 H 12.859399 5.808301 6.570004 6.159627 5.525944 42 H 11.905133 4.726810 3.641124 2.544267 6.711856 43 H 6.626683 5.172363 4.590715 5.262716 5.934185 44 H 11.147050 6.857675 4.779881 5.184206 7.047455 45 H 4.583095 6.842688 5.943368 7.047390 6.647468 46 H 4.597680 5.562939 4.412140 5.915194 3.817504 47 H 2.673675 8.957270 7.720334 9.090130 8.141640 48 H 2.673386 8.041532 6.636245 8.266470 6.066402 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983288 4.821817 0.000000 39 H 3.133472 4.671952 2.394813 0.000000 40 H 4.961537 6.181016 6.006830 4.954202 0.000000 41 H 4.504961 6.274170 4.731746 2.501130 4.303173 42 H 6.195814 7.016041 4.496754 5.225029 4.233979 43 H 6.849207 5.674936 6.556688 8.261201 9.375897 44 H 7.091623 8.242646 3.648091 4.460374 6.723920 45 H 7.970078 6.712310 7.409556 9.223199 11.207066 46 H 5.513650 4.974583 4.242420 5.853887 9.416081 47 H 9.700356 8.515567 8.757393 10.637766 13.290265 48 H 7.821852 7.237817 6.324279 7.910279 11.839769 41 42 43 44 45 41 H 0.000000 42 H 5.989952 0.000000 43 H 10.432911 7.586886 0.000000 44 H 5.409556 4.166841 9.274848 0.000000 45 H 11.589677 9.337618 2.281350 10.236769 0.000000 46 H 8.334577 7.935074 4.777517 7.400525 4.298857 47 H 13.105032 11.246232 4.716267 11.429164 2.459482 48 H 10.351818 10.135654 6.332055 8.995316 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0628067 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935823007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393226913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3486. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3065 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001410 -0.000001743 -0.000001068 2 9 0.000000967 -0.000001196 0.000001111 3 9 -0.000000659 0.000000904 0.000002660 4 8 -0.000000639 0.000000954 0.000000774 5 7 0.000000228 -0.000000060 0.000001835 6 7 0.000000359 -0.000000259 -0.000001398 7 7 -0.000000321 0.000000049 0.000002949 8 7 -0.000000294 -0.000000501 0.000004196 9 7 -0.000000694 0.000001203 -0.000003397 10 6 -0.000000211 0.000000254 0.000000421 11 6 0.000000109 -0.000000422 -0.000000689 12 6 0.000000266 -0.000000726 0.000001150 13 6 -0.000000193 0.000000212 0.000001321 14 6 -0.000000389 0.000000716 -0.000001205 15 6 0.000000376 -0.000000523 -0.000001428 16 6 0.000000517 -0.000000249 0.000001042 17 6 -0.000000750 0.000001121 0.000001588 18 6 0.000000859 -0.000000513 -0.000001726 19 6 -0.000000143 -0.000000193 0.000001719 20 6 -0.000000832 0.000001364 0.000001960 21 6 0.000000796 -0.000001096 0.000003429 22 6 0.000001080 -0.000001515 -0.000002215 23 6 -0.000000628 0.000000593 0.000002303 24 6 0.000000096 -0.000000351 -0.000002212 25 6 0.000000658 -0.000000075 0.000003417 26 6 0.000000068 -0.000000773 -0.000002914 27 6 -0.000000419 0.000000335 -0.000001299 28 6 0.000000406 -0.000000354 -0.000003051 29 6 -0.000000847 0.000000999 -0.000002432 30 6 -0.000000250 0.000000413 -0.000002664 31 6 -0.000000432 0.000001008 -0.000003249 32 1 0.000000455 -0.000000764 -0.000000526 33 1 0.000000582 -0.000000862 0.000000832 34 1 0.000001003 -0.000001312 0.000001177 35 1 -0.000000761 0.000001038 -0.000001291 36 1 -0.000000599 0.000000830 -0.000000910 37 1 -0.000000193 0.000000299 -0.000002079 38 1 -0.000000541 0.000000725 0.000001242 39 1 -0.000001247 0.000001615 0.000001309 40 1 0.000000463 -0.000000678 0.000001982 41 1 -0.000001437 0.000001999 0.000002308 42 1 0.000000991 -0.000001590 0.000003137 43 1 0.000001412 -0.000002137 -0.000002232 44 1 -0.000000662 0.000000809 0.000004197 45 1 0.000001117 -0.000001367 -0.000003065 46 1 -0.000000632 0.000000920 -0.000001466 47 1 0.000000617 -0.000000704 -0.000003582 48 1 -0.000001060 0.000001604 -0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004197 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000111 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= 4.73D-11 DEPred=-8.21D-12 R=-5.76D+00 Trust test=-5.76D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.48595323D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19238 0.80762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 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-0.00000 0.00000 -0.00162 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 -0.00000 0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 0.00000 -0.00000 0.02247 D103 0.00785 0.00000 -0.00000 0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 -0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 -0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.056789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633120 2.627137 2 9 0 -3.562616 -1.017884 1.751502 3 9 0 -6.953655 -0.906180 -1.480702 4 8 0 -0.769905 0.275557 -1.203629 5 7 0 -2.138746 1.986179 0.763995 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855257 2.696685 -0.349363 8 7 0 -3.726386 3.486128 0.631540 9 7 0 8.613571 0.928095 -1.745832 10 6 0 -1.497814 -0.216163 -0.101790 11 6 0 -0.873093 -1.582562 0.305070 12 6 0 -1.381774 0.793727 1.068042 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802278 -2.536245 -0.888870 15 6 0 0.489298 -1.406002 0.914281 16 6 0 -3.934333 -0.803305 0.467789 17 6 0 -3.417790 -0.208298 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274496 -0.973795 0.158915 20 6 0 -4.752357 -0.368209 -2.134179 21 6 0 -3.260875 2.458876 1.325303 22 6 0 2.411825 -1.233728 2.402342 23 6 0 -5.660372 -0.748565 -1.155947 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836148 3.584628 -0.383368 26 6 0 5.139554 -0.645128 1.221762 27 6 0 3.982847 -0.109151 -0.832839 28 6 0 6.342449 -0.258827 0.652500 29 6 0 5.180363 0.278309 -1.413942 30 6 0 6.367813 0.206434 -0.671251 31 6 0 7.605535 0.604000 -1.263515 32 1 0 -1.531104 -2.008902 1.069147 33 1 0 -0.331254 1.063731 1.198445 34 1 0 -1.765293 0.383512 2.000838 35 1 0 -0.133751 -2.135241 -1.652110 36 1 0 -1.794007 -2.674815 -1.327440 37 1 0 -0.424511 -3.511288 -0.570397 38 1 0 -0.985364 1.225223 -1.278098 39 1 0 -2.686365 0.082960 -2.517841 40 1 0 -5.988726 -1.269225 0.918745 41 1 0 -5.088820 -0.202972 -3.151951 42 1 0 -3.686952 2.035998 2.224020 43 1 0 3.095116 -1.209376 3.239905 44 1 0 -2.900657 4.328060 -1.165782 45 1 0 5.137212 -1.017667 2.241102 46 1 0 3.057374 -0.055787 -1.396098 47 1 0 7.264103 -0.319630 1.222218 48 1 0 5.204001 0.638230 -2.437592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545744 4.266735 6.301749 0.000000 5 N 4.998349 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820850 7 N 5.869880 4.596382 6.344622 2.787404 1.350834 8 N 7.094538 4.644056 5.845443 4.734595 2.188148 9 N 9.345254 12.817086 15.677161 9.421752 11.091938 10 C 3.815814 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593753 2.916355 6.358588 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952737 4.110529 6.391151 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983082 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255104 9.944523 4.298705 5.638445 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883937 3.515758 5.730086 4.167411 1.340777 22 C 1.712540 6.013661 10.143842 5.040275 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623686 11.078774 5.079777 6.603561 25 C 7.016616 5.125285 6.190748 3.986494 2.087547 26 C 4.702805 8.726243 12.394239 6.453827 7.752869 27 C 4.966828 8.027367 10.984629 4.782692 6.664397 28 C 6.077176 9.994712 13.481691 7.369963 8.774004 29 C 6.285541 9.388281 12.191877 5.953984 7.824933 30 C 6.759532 10.294761 13.392335 7.157878 8.808460 31 C 8.184086 11.681113 14.638914 8.382091 10.048493 32 H 2.797449 2.361094 6.092765 3.311147 4.052532 33 H 3.241731 3.883386 7.410436 2.565851 2.075255 34 H 3.293175 2.292695 6.379931 3.357240 2.058589 35 H 4.400683 4.958848 6.931887 2.533333 5.181088 36 H 4.822417 3.918326 5.456512 3.125509 5.120333 37 H 3.893451 4.632059 7.088368 3.854929 5.911120 38 H 5.145230 4.566424 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833090 40 H 6.972800 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369354 42 H 5.780647 3.092722 5.749150 4.832918 2.128638 43 H 2.449417 6.824764 11.106478 6.073583 6.613246 44 H 7.958337 6.125998 6.627460 4.578681 3.128731 45 H 4.435366 8.713593 12.651218 6.959355 8.009026 46 H 4.893291 7.393056 10.047439 3.846413 5.986258 47 H 6.780830 10.862115 14.484283 8.413338 9.692280 48 H 7.109437 9.856205 12.292657 6.110789 8.122995 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985045 2.255330 0.000000 9 N 7.602955 10.708613 12.824584 0.000000 10 C 3.191124 2.945122 4.383066 10.307876 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571667 2.419601 3.596771 10.384742 1.549791 13 C 4.631379 3.311416 4.125774 11.733301 1.531780 14 C 3.005307 5.365016 6.865205 10.069471 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152135 4.297592 12.858762 2.570172 17 C 5.440751 3.592336 4.418364 12.084938 2.544919 18 C 1.375819 5.982481 7.793490 6.859209 4.382317 19 C 6.832179 5.042020 4.744568 14.146506 3.860738 20 C 6.783100 4.579556 4.853631 13.434257 3.840023 21 C 6.065247 2.199277 1.324105 12.360324 3.507252 22 C 2.314948 6.420904 7.942947 7.768042 4.753040 23 C 7.360782 5.196078 4.986787 14.384179 4.326846 24 C 2.448970 6.709131 8.678066 5.391744 5.484665 25 C 6.430840 1.323535 1.353612 11.832562 4.039361 26 C 3.734748 7.909711 9.799006 4.832230 6.781626 27 C 2.827974 6.495377 8.631495 4.832498 5.530238 28 C 4.870162 8.771611 10.742745 3.509812 7.876579 29 C 4.212083 7.515438 9.685260 3.509885 6.823803 30 C 5.063464 8.597898 10.693293 2.592093 7.897529 31 C 6.457866 9.732501 11.845265 1.163531 9.213752 32 H 3.327937 4.925423 5.933474 10.929981 2.141521 33 H 2.999035 2.717505 4.209075 9.417912 2.165549 34 H 4.022438 3.298834 3.917536 11.047846 2.202771 35 H 2.764327 5.292281 7.051374 9.268681 2.819046 36 H 4.039498 5.460164 6.747511 11.021510 2.763135 37 H 3.252198 6.374544 7.830125 10.137884 3.497058 38 H 3.752269 1.945369 4.033808 9.614916 1.929741 39 H 5.198974 3.496369 4.752031 11.357764 2.709138 40 H 7.576610 5.867035 5.273903 15.005174 4.724270 41 H 7.518786 5.168989 5.457151 13.820709 4.711580 42 H 6.402818 3.227060 2.154165 12.972665 3.908190 43 H 3.358825 7.255781 8.682409 7.738198 5.766143 44 H 7.142337 2.102566 2.149661 12.019720 4.873399 45 H 4.093842 8.330759 10.071654 5.636196 7.082028 46 H 2.452242 5.727626 7.916809 5.653465 4.738216 47 H 5.836951 9.732972 11.645752 3.491018 8.861991 48 H 4.845885 7.644021 9.863158 3.491092 7.148445 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740599 4.792197 2.440261 4.674859 6.151835 21 C 4.803707 2.523871 3.402003 5.991536 5.400927 22 C 3.912917 4.503590 6.154382 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527320 6.982493 5.318025 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679944 8.288188 6.583043 4.722113 27 C 5.200570 5.762612 6.971116 5.365757 4.115719 28 C 7.344183 7.806674 9.382510 7.655689 5.970253 29 C 6.562177 7.034738 8.236538 6.632451 5.501238 30 C 7.522262 7.964054 9.362694 7.679834 6.298477 31 C 8.895428 9.286758 10.656459 8.982918 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076710 35 H 2.163939 4.187558 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711431 6.238336 5.568110 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978390 45 H 6.339644 6.866906 8.569956 6.883338 4.849161 46 H 4.546822 5.147785 6.111170 4.615936 3.708902 47 H 8.285536 8.718631 10.374658 8.627663 6.868262 48 H 7.027458 7.462310 8.476182 6.967870 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090588 6.840100 4.147090 4.710090 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709656 1.467740 9.232262 9.085486 25 C 4.602656 4.080861 7.279434 5.197964 4.728860 26 C 9.106531 9.076492 2.508205 10.473304 10.449351 27 C 8.053274 7.460674 2.478545 9.350379 8.835406 28 C 10.292853 10.057035 3.777479 11.649386 11.439942 29 C 9.369551 8.619360 3.758526 10.646394 9.979762 30 C 10.413991 9.856070 4.267157 11.731388 11.230698 31 C 11.753572 11.064912 5.695692 13.054039 12.426614 32 H 2.755105 3.856808 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612505 5.446813 5.718653 34 H 2.909211 4.161339 4.713275 4.189208 5.156162 35 H 4.551093 3.809520 4.075132 5.572794 4.968533 36 H 3.362497 2.986332 5.339819 4.149280 3.837068 37 H 4.553004 4.616684 4.323594 5.522057 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347714 4.591190 7.109605 3.980427 5.090108 43 H 7.567211 8.278963 2.219678 8.921794 9.548361 44 H 5.483425 4.605833 7.994876 5.958153 5.140188 45 H 9.245730 9.484180 2.740928 10.617960 10.833672 46 H 7.274395 6.487870 2.665989 8.525307 7.850750 47 H 11.234237 11.094221 4.655314 12.600595 12.476501 48 H 9.696824 8.688765 4.628169 10.915097 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859907 2.536360 9.745296 0.000000 25 C 2.089800 7.649703 5.229693 8.000086 0.000000 26 C 8.956158 3.029971 11.059051 1.403609 9.169465 27 C 7.982722 3.768180 9.669795 1.403615 7.768187 28 C 10.003119 4.411596 12.148170 2.425137 10.004590 29 C 9.138535 4.951271 10.892317 2.425992 8.732598 30 C 10.088179 5.212570 12.075769 2.799652 9.808566 31 C 11.323488 6.617429 13.335115 4.228213 10.894381 32 H 4.797787 4.233791 4.856990 5.688928 5.924569 33 H 3.247337 3.775204 6.101400 4.630882 3.889929 34 H 2.645798 4.497219 5.139896 5.981290 4.132591 35 H 6.304745 4.871475 5.719492 4.864051 6.452097 36 H 5.961839 5.803191 4.323034 6.375248 6.415446 37 H 6.876154 4.697793 5.948928 5.370465 7.496865 38 H 3.671177 5.579693 5.076068 5.536369 3.129334 39 H 4.554645 7.206484 3.375042 7.309911 4.103667 40 H 4.637370 8.530625 2.164082 9.965340 5.932464 41 H 5.520202 9.390011 2.146713 9.746081 5.204373 42 H 1.080769 6.922282 4.803369 8.247425 3.149698 43 H 7.584221 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478647 5.778256 8.578740 1.081214 45 H 9.135256 2.738689 11.322552 2.164548 9.573057 46 H 7.324604 4.028949 8.748526 2.148134 7.000846 47 H 10.886040 5.076699 13.148449 3.409854 10.946972 48 H 9.440775 5.892828 11.027258 3.411061 8.805969 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731534 4.910523 6.825359 6.149746 7.007726 34 H 7.024383 6.427562 8.244155 7.740408 8.562641 35 H 6.187675 4.660754 7.125540 5.841383 6.979675 36 H 7.661091 6.340292 8.715450 7.574316 8.680293 37 H 6.510416 5.573887 7.606952 6.818154 7.743856 38 H 6.874746 5.163520 7.721817 6.239494 7.448182 39 H 8.704007 6.881463 9.575352 7.946204 9.241390 40 H 11.149884 10.190490 12.375365 11.514549 12.545506 41 H 11.133037 9.363880 12.047858 10.426333 11.729277 42 H 9.279017 8.530643 10.407919 9.744409 10.622062 43 H 2.927628 4.311126 4.259504 5.312227 5.292656 44 H 9.750793 8.196483 10.477628 9.042397 10.155634 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322573 3.301125 0.000000 34 H 9.925574 2.578088 1.778482 0.000000 35 H 8.218941 3.061666 4.289300 4.727586 0.000000 36 H 9.955204 2.501238 4.743044 4.520135 1.775669 37 H 9.049731 2.483912 4.905945 4.855760 1.774302 38 H 8.613343 4.033232 2.566555 3.473929 3.486811 39 H 10.381138 4.310104 4.507687 4.621381 3.490809 40 H 13.895148 4.521077 6.126002 4.662601 6.452908 41 H 12.859395 5.808305 6.570002 6.159629 5.525930 42 H 11.905200 4.726799 3.641129 2.544267 6.711845 43 H 6.626688 5.172364 4.590707 5.262714 5.934191 44 H 11.147118 6.857672 4.779880 5.184206 7.047449 45 H 4.583095 6.842694 5.943355 7.047382 6.647490 46 H 4.597680 5.562933 4.412230 5.915257 3.817453 47 H 2.673675 8.957273 7.720343 9.090140 8.141649 48 H 2.673386 8.041527 6.636329 8.266534 6.066359 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671952 2.394814 0.000000 40 H 4.961522 6.181009 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731746 2.501129 4.303173 42 H 6.195794 7.016029 4.496750 5.225015 4.233958 43 H 6.849210 5.674943 6.556672 8.261193 9.375903 44 H 7.091619 8.242642 3.648089 4.460365 6.723914 45 H 7.970096 6.712335 7.409538 9.223192 11.207069 46 H 5.513612 4.974514 4.242481 5.853896 9.416095 47 H 9.700361 8.515570 8.757389 10.637760 13.290271 48 H 7.821816 7.237752 6.324336 7.910287 11.839785 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432905 7.586892 0.000000 44 H 5.409545 4.166842 9.274836 0.000000 45 H 11.589672 9.337614 2.281341 10.236747 0.000000 46 H 8.334576 7.935159 4.777523 7.400628 4.298856 47 H 13.105025 11.246253 4.716266 11.429170 2.459481 48 H 10.351816 10.135750 6.332062 8.995433 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933608258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391011643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001227 -0.000001734 -0.000001431 2 9 0.000000835 -0.000001188 0.000000969 3 9 -0.000000681 0.000000886 0.000002672 4 8 -0.000000563 0.000000787 0.000000573 5 7 0.000000431 -0.000000595 0.000002281 6 7 0.000000090 -0.000000178 -0.000001344 7 7 -0.000000226 0.000000171 0.000002687 8 7 0.000000295 -0.000000389 0.000003942 9 7 -0.000000851 0.000001216 -0.000003354 10 6 -0.000000009 0.000000035 0.000000581 11 6 0.000000195 -0.000000198 -0.000000529 12 6 0.000000475 -0.000000708 0.000001173 13 6 -0.000000201 0.000000263 0.000001167 14 6 -0.000000372 0.000000553 -0.000001260 15 6 0.000000473 -0.000000605 -0.000001166 16 6 0.000000239 -0.000000378 0.000001412 17 6 -0.000000833 0.000001113 0.000001454 18 6 0.000000480 -0.000000701 -0.000001855 19 6 0.000000111 -0.000000168 0.000001856 20 6 -0.000000994 0.000001332 0.000001992 21 6 0.000000625 -0.000000910 0.000003157 22 6 0.000001175 -0.000001561 -0.000001912 23 6 -0.000000509 0.000000694 0.000002146 24 6 0.000000207 -0.000000305 -0.000002191 25 6 -0.000000260 0.000000216 0.000003757 26 6 0.000000651 -0.000000767 -0.000002778 27 6 -0.000000372 0.000000594 -0.000001933 28 6 0.000000328 -0.000000388 -0.000003085 29 6 -0.000000687 0.000000971 -0.000002209 30 6 -0.000000372 0.000000461 -0.000002747 31 6 -0.000000460 0.000000923 -0.000003182 32 1 0.000000522 -0.000000729 -0.000000588 33 1 0.000000552 -0.000000807 0.000000876 34 1 0.000000936 -0.000001348 0.000001110 35 1 -0.000000735 0.000001066 -0.000001316 36 1 -0.000000591 0.000000835 -0.000000897 37 1 -0.000000221 0.000000354 -0.000002077 38 1 -0.000000595 0.000000800 0.000001290 39 1 -0.000001157 0.000001609 0.000001329 40 1 0.000000445 -0.000000675 0.000001984 41 1 -0.000001451 0.000001996 0.000002276 42 1 0.000001008 -0.000001529 0.000003121 43 1 0.000001543 -0.000002104 -0.000002187 44 1 -0.000000570 0.000000698 0.000004234 45 1 0.000001057 -0.000001440 -0.000003024 46 1 -0.000000640 0.000000932 -0.000001422 47 1 0.000000576 -0.000000742 -0.000003578 48 1 -0.000001125 0.000001642 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000019 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= -4.41D-11 DEPred=-5.06D-11 R= 8.72D-01 Trust test= 8.72D-01 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.86853660D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82762 0.17238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 -0.00000 0.00000 0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69959 0.00000 -0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 0.00000 1.56206 A2 1.85977 0.00000 -0.00000 0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 -0.00000 0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 0.00000 1.90091 A11 1.93595 0.00000 -0.00000 0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 -0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 0.00000 1.91744 A22 1.90176 0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 0.00000 -0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 0.00000 2.14232 A28 2.10620 -0.00000 -0.00000 0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 0.00000 -0.00000 0.00000 -0.00000 1.92329 A31 1.92853 0.00000 -0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 -0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04592 0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 -0.00000 0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 -0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 -0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 -0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 0.00000 1.92666 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0.00000 -0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 -0.00000 0.00000 2.10086 A75 2.08933 -0.00000 -0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 -0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 0.00000 0.00000 -0.00000 0.00000 2.09581 A82 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 -0.00000 0.00000 -0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 0.00000 3.14162 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 -0.00000 0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 -0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 -0.00000 -0.00000 -0.00000 3.12621 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 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 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.878056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633128 2.627137 2 9 0 -3.562614 -1.017881 1.751504 3 9 0 -6.953657 -0.906176 -1.480696 4 8 0 -0.769905 0.275551 -1.203633 5 7 0 -2.138740 1.986178 0.763990 6 7 0 1.556313 -1.068447 0.257636 7 7 0 -1.855251 2.696682 -0.349370 8 7 0 -3.726375 3.486133 0.631535 9 7 0 8.613566 0.928111 -1.745827 10 6 0 -1.497813 -0.216167 -0.101792 11 6 0 -0.873094 -1.582566 0.305070 12 6 0 -1.381770 0.793726 1.068038 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802280 -2.536251 -0.888868 15 6 0 0.489296 -1.406006 0.914281 16 6 0 -3.934333 -0.803304 0.467791 17 6 0 -3.417791 -0.208301 -1.772192 18 6 0 2.655889 -0.964240 1.077972 19 6 0 -5.274496 -0.973791 0.158919 20 6 0 -4.752359 -0.368211 -2.134177 21 6 0 -3.260866 2.458881 1.325299 22 6 0 2.411824 -1.233734 2.402342 23 6 0 -5.660374 -0.748563 -1.155943 24 6 0 3.943020 -0.572129 0.491625 25 6 0 -2.836139 3.584628 -0.383375 26 6 0 5.139553 -0.645134 1.221760 27 6 0 3.982844 -0.109142 -0.832835 28 6 0 6.342447 -0.258829 0.652500 29 6 0 5.180358 0.278322 -1.413937 30 6 0 6.367810 0.206442 -0.671248 31 6 0 7.605530 0.604012 -1.263511 32 1 0 -1.531106 -2.008903 1.069148 33 1 0 -0.331250 1.063727 1.198440 34 1 0 -1.765290 0.383513 2.000835 35 1 0 -0.133752 -2.135249 -1.652109 36 1 0 -1.794010 -2.674819 -1.327439 37 1 0 -0.424516 -3.511293 -0.570394 38 1 0 -0.985362 1.225217 -1.278102 39 1 0 -2.686367 0.082955 -2.517842 40 1 0 -5.988726 -1.269218 0.918750 41 1 0 -5.088823 -0.202974 -3.151949 42 1 0 -3.686943 2.036006 2.224018 43 1 0 3.095116 -1.209384 3.239905 44 1 0 -2.900648 4.328058 -1.165791 45 1 0 5.137212 -1.017680 2.241098 46 1 0 3.057369 -0.055774 -1.396093 47 1 0 7.264102 -0.319636 1.222216 48 1 0 5.203995 0.638250 -2.437584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545747 4.266735 6.301749 0.000000 5 N 4.998353 3.467993 6.048782 2.944740 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820845 7 N 5.869884 4.596383 6.344622 2.787403 1.350834 8 N 7.094541 4.644059 5.845447 4.734596 2.188148 9 N 9.345254 12.817081 15.677160 9.421747 11.091924 10 C 3.815816 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593756 2.916355 6.358588 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952735 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298704 5.638441 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883940 3.515761 5.730090 4.167411 1.340777 22 C 1.712540 6.013659 10.143841 5.040277 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623683 11.078773 5.079775 6.603554 25 C 7.016620 5.125286 6.190750 3.986494 2.087547 26 C 4.702805 8.726241 12.394238 6.453827 7.752864 27 C 4.966828 8.027362 10.984627 4.782687 6.664383 28 C 6.077176 9.994709 13.481690 7.369962 8.773997 29 C 6.285541 9.388276 12.191875 5.953979 7.824918 30 C 6.759532 10.294757 13.392334 7.157875 8.808448 31 C 8.184086 11.681109 14.638913 8.382087 10.048480 32 H 2.797449 2.361093 6.092764 3.311147 4.052532 33 H 3.241735 3.883386 7.410436 2.565852 2.075255 34 H 3.293178 2.292694 6.379931 3.357240 2.058589 35 H 4.400681 4.958849 6.931890 2.533333 5.181088 36 H 4.822416 3.918327 5.456514 3.125508 5.120333 37 H 3.893447 4.632060 7.088369 3.854928 5.911120 38 H 5.145234 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780650 3.092726 5.749153 4.832919 2.128638 43 H 2.449417 6.824763 11.106478 6.073585 6.613246 44 H 7.958341 6.125999 6.627463 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959356 8.009026 46 H 4.893291 7.393051 10.047437 3.846406 5.986241 47 H 6.780830 10.862112 14.484283 8.413338 9.692275 48 H 7.109437 9.856199 12.292656 6.110782 8.122976 6 7 8 9 10 6 N 0.000000 7 N 5.116974 0.000000 8 N 6.985041 2.255330 0.000000 9 N 7.602955 10.708597 12.824565 0.000000 10 C 3.191122 2.945122 4.383067 10.307871 0.000000 11 C 2.483664 4.439018 5.825762 10.025288 1.556553 12 C 3.571663 2.419601 3.596771 10.384731 1.549791 13 C 4.631378 3.311416 4.125777 11.733298 1.531780 14 C 3.005309 5.365015 6.865206 10.069476 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501060 4.152136 4.297595 12.858758 2.570172 17 C 5.440750 3.592336 4.418367 12.084936 2.544919 18 C 1.375819 5.982477 7.793485 6.859209 4.382316 19 C 6.832178 5.042020 4.744572 14.146503 3.860738 20 C 6.783100 4.579556 4.853635 13.434255 3.840023 21 C 6.065242 2.199277 1.324105 12.360307 3.507253 22 C 2.314948 6.420905 7.942946 7.768042 4.753040 23 C 7.360781 5.196079 4.986791 14.384177 4.326846 24 C 2.448970 6.709124 8.678058 5.391745 5.484662 25 C 6.430835 1.323535 1.353612 11.832544 4.039362 26 C 3.734747 7.909707 9.799000 4.832230 6.781624 27 C 2.827975 6.495362 8.631479 4.832498 5.530233 28 C 4.870162 8.771605 10.742735 3.509812 7.876577 29 C 4.212083 7.515422 9.685242 3.509885 6.823798 30 C 5.063464 8.597885 10.693278 2.592093 7.897525 31 C 6.457866 9.732487 11.845248 1.163531 9.213748 32 H 3.327937 4.925423 5.933476 10.929982 2.141521 33 H 2.999029 2.717506 4.209074 9.417900 2.165549 34 H 4.022434 3.298834 3.917536 11.047837 2.202771 35 H 2.764328 5.292281 7.051376 9.268686 2.819046 36 H 4.039499 5.460163 6.747514 11.021515 2.763135 37 H 3.252201 6.374544 7.830126 10.137893 3.497058 38 H 3.752266 1.945368 4.033808 9.614908 1.929741 39 H 5.198974 3.496368 4.752033 11.357763 2.709138 40 H 7.576609 5.867036 5.273907 15.005171 4.724270 41 H 7.518786 5.168988 5.457154 13.820709 4.711580 42 H 6.402814 3.227060 2.154165 12.972649 3.908192 43 H 3.358825 7.255783 8.682408 7.738197 5.766144 44 H 7.142332 2.102566 2.149661 12.019700 4.873399 45 H 4.093841 8.330759 10.071653 5.636196 7.082028 46 H 2.452243 5.727606 7.916790 5.653465 4.738209 47 H 5.836950 9.732968 11.645745 3.491018 8.861990 48 H 4.845885 7.643999 9.863135 3.491092 7.148439 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403775 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740600 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402006 5.991537 5.400927 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527314 6.982491 5.318027 3.578016 25 C 5.570224 3.465677 4.006425 6.469718 6.135867 26 C 6.153943 6.679940 8.288187 6.583043 4.722113 27 C 5.200571 5.762601 6.971112 5.365763 4.115719 28 C 7.344183 7.806669 9.382508 7.655690 5.970253 29 C 6.562178 7.034726 8.236534 6.632457 5.501238 30 C 7.522263 7.964045 9.362691 7.679838 6.298477 31 C 8.895428 9.286748 10.656456 8.982922 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088793 2.861093 4.219335 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636672 6.479468 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969323 2.862406 3.711434 6.238339 5.568109 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798487 7.183214 6.978389 45 H 6.339643 6.866906 8.569955 6.883336 4.849161 46 H 4.546822 5.147772 6.111166 4.615944 3.708902 47 H 8.285536 8.718627 10.374657 8.627664 6.868261 48 H 7.027459 7.462296 8.476178 6.967877 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439582 4.090591 6.840096 4.147094 4.710093 22 C 6.648418 7.243111 1.373371 8.011244 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602657 4.080862 7.279430 5.197966 4.728862 26 C 9.106530 9.076492 2.508205 10.473302 10.449351 27 C 8.053271 7.460672 2.478545 9.350376 8.835405 28 C 10.292851 10.057034 3.777479 11.649385 11.439942 29 C 9.369547 8.619357 3.758526 10.646391 9.979761 30 C 10.413988 9.856068 4.267157 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426613 32 H 2.755105 3.856808 4.315359 3.989103 4.830077 33 H 4.123331 4.468719 3.612500 5.446813 5.718653 34 H 2.909211 4.161338 4.713272 4.189207 5.156161 35 H 4.551095 3.809522 4.075132 5.572796 4.968535 36 H 3.362499 2.986333 5.339820 4.149282 3.837069 37 H 4.553005 4.616685 4.323596 5.522058 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347718 4.591193 7.109600 3.980432 5.090111 43 H 7.567210 8.278964 2.219678 8.921793 9.548361 44 H 5.483427 4.605834 7.994872 5.958155 5.140189 45 H 9.245729 9.484180 2.740927 10.617959 10.833673 46 H 7.274391 6.487867 2.665989 8.525303 7.850748 47 H 11.234235 11.094220 4.655314 12.600594 12.476501 48 H 9.696820 8.688762 4.628169 10.915094 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711889 8.834997 0.000000 24 C 7.859898 2.536360 9.745295 0.000000 25 C 2.089800 7.649703 5.229695 8.000078 0.000000 26 C 8.956152 3.029971 11.059050 1.403609 9.169460 27 C 7.982707 3.768179 9.669793 1.403615 7.768171 28 C 10.003111 4.411596 12.148169 2.425137 10.004581 29 C 9.138518 4.951270 10.892315 2.425992 8.732579 30 C 10.088165 5.212570 12.075768 2.799652 9.808552 31 C 11.323473 6.617429 13.335113 4.228213 10.894364 32 H 4.797789 4.233791 4.856989 5.688929 5.924569 33 H 3.247337 3.775204 6.101400 4.630874 3.889929 34 H 2.645798 4.497219 5.139896 5.981284 4.132591 35 H 6.304746 4.871474 5.719495 4.864053 6.452098 36 H 5.961842 5.803191 4.323036 6.375250 6.415447 37 H 6.876155 4.697792 5.948929 5.370469 7.496866 38 H 3.671177 5.579694 5.076068 5.536365 3.129333 39 H 4.554646 7.206485 3.375042 7.309910 4.103668 40 H 4.637373 8.530624 2.164082 9.965338 5.932466 41 H 5.520204 9.390012 2.146713 9.746081 5.204375 42 H 1.080769 6.922280 4.803373 8.247417 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443370 44 H 3.135141 8.478647 5.778258 8.578732 1.081214 45 H 9.135255 2.738689 11.322552 2.164548 9.573057 46 H 7.324586 4.028948 8.748524 2.148134 7.000825 47 H 10.886034 5.076699 13.148449 3.409854 10.946966 48 H 9.440755 5.892828 11.027255 3.411061 8.805945 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512713 8.386275 33 H 5.731530 4.910510 6.825353 6.149732 7.007716 34 H 7.024380 6.427552 8.244150 7.740398 8.562633 35 H 6.187674 4.660760 7.125541 5.841389 6.979678 36 H 7.661092 6.340297 8.715451 7.574320 8.680296 37 H 6.510418 5.573897 7.606956 6.818164 7.743863 38 H 6.874745 5.163511 7.721814 6.239485 7.448175 39 H 8.704008 6.881462 9.575352 7.946202 9.241389 40 H 11.149883 10.190487 12.375363 11.514545 12.545503 41 H 11.133037 9.363879 12.047859 10.426333 11.729277 42 H 9.279012 8.530629 10.407911 9.744393 10.622049 43 H 2.927628 4.311125 4.259504 5.312226 5.292656 44 H 9.750788 8.196466 10.477620 9.042377 10.155619 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322561 3.301125 0.000000 34 H 9.925565 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289299 4.727586 0.000000 36 H 9.955208 2.501238 4.743043 4.520135 1.775669 37 H 9.049739 2.483911 4.905944 4.855760 1.774303 38 H 8.613335 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310104 4.507687 4.621380 3.490811 40 H 13.895145 4.521076 6.126002 4.662601 6.452910 41 H 12.859395 5.808304 6.570002 6.159629 5.525933 42 H 11.905185 4.726801 3.641128 2.544267 6.711847 43 H 6.626688 5.172364 4.590707 5.262714 5.934190 44 H 11.147100 6.857673 4.779880 5.184206 7.047450 45 H 4.583095 6.842693 5.943355 7.047382 6.647487 46 H 4.597680 5.562934 4.412213 5.915245 3.817462 47 H 2.673675 8.957273 7.720339 9.090136 8.141649 48 H 2.673386 8.041528 6.636312 8.266521 6.066367 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671953 2.394814 0.000000 40 H 4.961524 6.181010 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731746 2.501129 4.303173 42 H 6.195798 7.016032 4.496751 5.225017 4.233962 43 H 6.849210 5.674942 6.556674 8.261194 9.375901 44 H 7.091619 8.242642 3.648089 4.460365 6.723916 45 H 7.970094 6.712332 7.409540 9.223193 11.207068 46 H 5.513619 4.974527 4.242468 5.853893 9.416092 47 H 9.700362 8.515572 8.757387 10.637760 13.290269 48 H 7.821823 7.237764 6.324324 7.910284 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432906 7.586891 0.000000 44 H 5.409546 4.166842 9.274837 0.000000 45 H 11.589672 9.337612 2.281342 10.236747 0.000000 46 H 8.334576 7.935143 4.777522 7.400607 4.298856 47 H 13.105026 11.246246 4.716266 11.429163 2.459481 48 H 10.351815 10.135730 6.332061 8.995408 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935023636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392427087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2727 1978. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001271 -0.000001718 -0.000001389 2 9 0.000000845 -0.000001207 0.000001057 3 9 -0.000000643 0.000000887 0.000002680 4 8 -0.000000555 0.000000748 0.000000580 5 7 0.000000326 -0.000000497 0.000002338 6 7 0.000000140 -0.000000178 -0.000001427 7 7 -0.000000137 0.000000227 0.000002605 8 7 0.000000287 -0.000000533 0.000004093 9 7 -0.000000781 0.000001218 -0.000003390 10 6 -0.000000030 0.000000047 0.000000561 11 6 0.000000182 -0.000000256 -0.000000630 12 6 0.000000511 -0.000000765 0.000001195 13 6 -0.000000173 0.000000270 0.000001132 14 6 -0.000000384 0.000000575 -0.000001253 15 6 0.000000401 -0.000000607 -0.000001109 16 6 0.000000222 -0.000000356 0.000001317 17 6 -0.000000823 0.000001115 0.000001462 18 6 0.000000593 -0.000000675 -0.000001811 19 6 0.000000059 -0.000000175 0.000001818 20 6 -0.000000976 0.000001335 0.000002018 21 6 0.000000510 -0.000000872 0.000003173 22 6 0.000001118 -0.000001569 -0.000001902 23 6 -0.000000534 0.000000680 0.000002184 24 6 0.000000262 -0.000000290 -0.000002186 25 6 -0.000000189 0.000000193 0.000003700 26 6 0.000000537 -0.000000757 -0.000002805 27 6 -0.000000364 0.000000551 -0.000001858 28 6 0.000000317 -0.000000362 -0.000003123 29 6 -0.000000622 0.000000965 -0.000002200 30 6 -0.000000261 0.000000501 -0.000002826 31 6 -0.000000690 0.000000865 -0.000003070 32 1 0.000000528 -0.000000731 -0.000000573 33 1 0.000000567 -0.000000800 0.000000877 34 1 0.000000937 -0.000001338 0.000001109 35 1 -0.000000740 0.000001066 -0.000001307 36 1 -0.000000581 0.000000837 -0.000000888 37 1 -0.000000221 0.000000356 -0.000002076 38 1 -0.000000606 0.000000822 0.000001294 39 1 -0.000001166 0.000001609 0.000001335 40 1 0.000000456 -0.000000678 0.000001986 41 1 -0.000001454 0.000002001 0.000002267 42 1 0.000001039 -0.000001509 0.000003062 43 1 0.000001521 -0.000002111 -0.000002215 44 1 -0.000000577 0.000000725 0.000004210 45 1 0.000001071 -0.000001425 -0.000003036 46 1 -0.000000645 0.000000930 -0.000001443 47 1 0.000000583 -0.000000741 -0.000003562 48 1 -0.000001131 0.000001627 -0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004210 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000015 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 2.73D-11 DEPred=-1.88D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.34187921D-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= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.661115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633098 2.627139 2 9 0 -3.562619 -1.017896 1.751495 3 9 0 -6.953647 -0.906187 -1.480720 4 8 0 -0.769903 0.275576 -1.203617 5 7 0 -2.138761 1.986178 0.764012 6 7 0 1.556319 -1.068441 0.257634 7 7 0 -1.855270 2.696694 -0.349339 8 7 0 -3.726414 3.486113 0.631554 9 7 0 8.613584 0.928054 -1.745848 10 6 0 -1.497815 -0.216155 -0.101784 11 6 0 -0.873089 -1.582554 0.305069 12 6 0 -1.381783 0.793730 1.068055 13 6 0 -2.971742 -0.418636 -0.466324 14 6 0 -0.802272 -2.536230 -0.888876 15 6 0 0.489301 -1.405992 0.914281 16 6 0 -3.934333 -0.803311 0.467782 17 6 0 -3.417785 -0.208286 -1.772193 18 6 0 2.655894 -0.964227 1.077972 19 6 0 -5.274494 -0.973805 0.158903 20 6 0 -4.752350 -0.368202 -2.134185 21 6 0 -3.260899 2.458862 1.325314 22 6 0 2.411826 -1.233709 2.402343 23 6 0 -5.660367 -0.748569 -1.155959 24 6 0 3.943027 -0.572128 0.491622 25 6 0 -2.836168 3.584628 -0.383346 26 6 0 5.139555 -0.645102 1.221769 27 6 0 3.982859 -0.109187 -0.832853 28 6 0 6.342452 -0.258811 0.652504 29 6 0 5.180375 0.278263 -1.413961 30 6 0 6.367822 0.206414 -0.671261 31 6 0 7.605545 0.603968 -1.263528 32 1 0 -1.531099 -2.008899 1.069145 33 1 0 -0.331265 1.063738 1.198462 34 1 0 -1.765302 0.383507 2.000847 35 1 0 -0.133748 -2.135220 -1.652115 36 1 0 -1.794001 -2.674802 -1.327445 37 1 0 -0.424501 -3.511273 -0.570408 38 1 0 -0.985366 1.225242 -1.278080 39 1 0 -2.686359 0.082980 -2.517837 40 1 0 -5.988725 -1.269243 0.918729 41 1 0 -5.088810 -0.202959 -3.151958 42 1 0 -3.686980 2.035972 2.224025 43 1 0 3.095116 -1.209355 3.239908 44 1 0 -2.900679 4.328064 -1.165756 45 1 0 5.137209 -1.017610 2.241119 46 1 0 3.057388 -0.055842 -1.396120 47 1 0 7.264103 -0.319593 1.222229 48 1 0 5.204018 0.638155 -2.437620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545733 4.266733 6.301749 0.000000 5 N 4.998337 3.467990 6.048779 2.944740 0.000000 6 N 2.562173 5.332701 8.687216 3.058259 4.820865 7 N 5.869865 4.596382 6.344622 2.787404 1.350834 8 N 7.094526 4.644049 5.845429 4.734591 2.188148 9 N 9.345256 12.817099 15.677162 9.421760 11.091976 10 C 3.815807 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593741 2.916354 6.358588 2.409018 1.444781 13 C 4.998339 2.372123 4.137907 2.423556 2.826786 14 C 3.952743 4.110524 6.391145 2.829552 4.997041 15 C 1.749197 4.155670 7.834750 2.983078 4.293729 16 C 5.234937 1.353564 3.594927 3.737805 3.330628 17 C 6.233196 3.618400 3.615847 2.751123 3.589417 18 C 2.536747 6.255110 9.944524 4.298702 5.638455 19 C 6.554624 2.338549 2.347869 4.869163 4.354363 20 C 7.394287 4.115346 2.358422 4.140084 4.557796 21 C 5.883926 3.515751 5.730076 4.167407 1.340777 22 C 1.712540 6.013665 10.143842 5.040267 5.810305 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623694 11.078774 5.079778 6.603581 25 C 7.016602 5.125281 6.190742 3.986492 2.087546 26 C 4.702805 8.726248 12.394238 6.453823 7.752874 27 C 4.966829 8.027380 10.984630 4.782704 6.664440 28 C 6.077177 9.994719 13.481691 7.369962 8.774017 29 C 6.285542 9.388295 12.191878 5.953996 7.824979 30 C 6.759533 10.294772 13.392336 7.157884 8.808492 31 C 8.184088 11.681126 14.638915 8.382098 10.048529 32 H 2.797451 2.361093 6.092767 3.311147 4.052531 33 H 3.241717 3.883386 7.410436 2.565849 2.075255 34 H 3.293164 2.292696 6.379933 3.357240 2.058589 35 H 4.400689 4.958843 6.931877 2.533334 5.181088 36 H 4.822422 3.918318 5.456504 3.125515 5.120331 37 H 3.893462 4.632057 7.088363 3.854930 5.911120 38 H 5.145218 4.566423 6.340696 0.976644 2.465661 39 H 6.426910 4.495215 4.501535 2.331753 3.833088 40 H 6.972803 2.577337 2.611558 5.841825 5.044198 41 H 8.346995 5.199734 2.600997 4.762141 5.369351 42 H 5.780638 3.092711 5.749135 4.832914 2.128637 43 H 2.449416 6.824768 11.106479 6.073574 6.613241 44 H 7.958323 6.125995 6.627454 4.578679 3.128731 45 H 4.435367 8.713595 12.651218 6.959347 8.009016 46 H 4.893292 7.393072 10.047441 3.846434 5.986316 47 H 6.780830 10.862120 14.484282 8.413335 9.692285 48 H 7.109438 9.856221 12.292659 6.110807 8.123054 6 7 8 9 10 6 N 0.000000 7 N 5.116991 0.000000 8 N 6.985059 2.255330 0.000000 9 N 7.602955 10.708651 12.824635 0.000000 10 C 3.191129 2.945122 4.383061 10.307887 0.000000 11 C 2.483664 4.439020 5.825757 10.025287 1.556554 12 C 3.571681 2.419601 3.596770 10.384770 1.549791 13 C 4.631382 3.311416 4.125764 11.733308 1.531780 14 C 3.005302 5.365017 6.865197 10.069459 2.546771 15 C 1.297557 4.891399 6.464122 8.861604 2.529175 16 C 5.501065 4.152135 4.297582 12.858771 2.570171 17 C 5.440751 3.592336 4.418352 12.084941 2.544919 18 C 1.375819 5.982488 7.793502 6.859210 4.382320 19 C 6.832182 5.042020 4.744556 14.146513 3.860738 20 C 6.783100 4.579557 4.853617 13.434257 3.840023 21 C 6.065261 2.199277 1.324105 12.360370 3.507248 22 C 2.314948 6.420898 7.942947 7.768044 4.753037 23 C 7.360783 5.196079 4.986773 14.384182 4.326845 24 C 2.448970 6.709147 8.678089 5.391745 5.484670 25 C 6.430852 1.323535 1.353612 11.832608 4.039358 26 C 3.734749 7.909712 9.799015 4.832230 6.781627 27 C 2.827972 6.495421 8.631544 4.832499 5.530252 28 C 4.870163 8.771621 10.742763 3.509812 7.876582 29 C 4.212081 7.515486 9.685315 3.509885 6.823817 30 C 5.063464 8.597928 10.693333 2.592093 7.897538 31 C 6.457866 9.732536 11.845311 1.163531 9.213762 32 H 3.327937 4.925423 5.933469 10.929980 2.141522 33 H 2.999053 2.717503 4.209076 9.417945 2.165549 34 H 4.022451 3.298834 3.917536 11.047874 2.202772 35 H 2.764323 5.292282 7.051367 9.268670 2.819045 36 H 4.039495 5.460166 6.747501 11.021500 2.763135 37 H 3.252188 6.374545 7.830118 10.137862 3.497058 38 H 3.752275 1.945370 4.033805 9.614935 1.929741 39 H 5.198974 3.496369 4.752019 11.357765 2.709139 40 H 7.576613 5.867036 5.273891 15.005183 4.724269 41 H 7.518784 5.168989 5.457136 13.820707 4.711580 42 H 6.402832 3.227060 2.154165 12.972711 3.908185 43 H 3.358825 7.255772 8.682407 7.738202 5.766139 44 H 7.142349 2.102566 2.149661 12.019768 4.873396 45 H 4.093846 8.330744 10.071646 5.636195 7.082024 46 H 2.452237 5.727688 7.916873 5.653465 4.738236 47 H 5.836952 9.732973 11.645761 3.491017 8.861992 48 H 4.845882 7.644085 9.863230 3.491093 7.148464 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060940 0.000000 15 C 1.502804 2.891950 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827967 4.486771 17 C 3.560773 3.635429 1.395885 3.611161 4.890497 18 C 3.665164 4.403788 5.861126 4.277685 2.217223 19 C 4.445706 4.370804 2.449854 4.851781 5.829126 20 C 4.740599 4.792196 2.440261 4.674854 6.151833 21 C 4.803704 2.523870 3.401995 5.991529 5.400929 22 C 3.912917 4.503588 6.154380 4.781120 2.437235 23 C 5.074265 5.062726 2.795203 5.183450 6.522002 24 C 4.924504 5.527337 6.982496 5.318020 3.578016 25 C 5.570221 3.465677 4.006418 6.469714 6.135867 26 C 6.153946 6.679949 8.288189 6.583046 4.722115 27 C 5.200568 5.762646 6.971124 5.365739 4.115717 28 C 7.344184 7.806685 9.382511 7.655689 5.970254 29 C 6.562175 7.034773 8.236547 6.632432 5.501237 30 C 7.522262 7.964078 9.362700 7.679824 6.298477 31 C 8.895427 9.286784 10.656466 8.982906 7.708679 32 H 1.094787 2.806604 2.638570 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187911 2.617948 34 H 2.745379 1.088793 2.861095 4.219336 3.076714 35 H 2.163940 4.187560 3.522353 1.090994 2.739771 36 H 2.169375 4.235452 2.686799 1.093194 3.442191 37 H 2.165098 4.704678 4.007951 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728871 39 H 3.745765 3.881456 2.131143 3.614355 4.907269 40 H 5.161828 5.049957 3.426965 5.636664 6.479470 41 H 5.623755 5.704730 3.426533 5.379601 7.006918 42 H 4.969316 2.862406 3.711421 6.238327 5.568112 43 H 4.949667 5.363946 7.153192 5.830702 3.498211 44 H 6.419490 4.448424 4.798481 7.183211 6.978389 45 H 6.339648 6.866899 8.569954 6.883351 4.849165 46 H 4.546817 5.147832 6.111182 4.615907 3.708899 47 H 8.285538 8.718635 10.374658 8.627667 6.868263 48 H 7.027455 7.462354 8.476194 6.967844 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620371 6.751626 0.000000 19 C 1.385823 2.786130 7.983472 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439570 4.090579 6.840113 4.147080 4.710079 22 C 6.648421 7.243107 1.373371 8.011247 8.523767 23 C 2.370385 2.387640 8.613776 1.388701 1.387840 24 C 7.880788 7.709656 1.467740 9.232266 9.085485 25 C 4.602651 4.080854 7.279442 5.197959 4.728853 26 C 9.106534 9.076490 2.508205 10.473306 10.449348 27 C 8.053284 7.460677 2.478545 9.350386 8.835408 28 C 10.292857 10.057034 3.777479 11.649390 11.439940 29 C 9.369561 8.619363 3.758526 10.646401 9.979763 30 C 10.413998 9.856071 4.267157 11.731394 11.230697 31 C 11.753581 11.064913 5.695693 13.054045 12.426614 32 H 2.755106 3.856811 4.315359 3.989106 4.830080 33 H 4.123331 4.468717 3.612517 5.446813 5.718652 34 H 2.909213 4.161340 4.713285 4.189210 5.156163 35 H 4.551087 3.809513 4.075132 5.572785 4.968524 36 H 3.362490 2.986331 5.339818 4.149271 3.837064 37 H 4.553001 4.616683 4.323590 5.522053 5.572663 38 H 3.982395 2.866323 4.858347 5.029646 4.178773 39 H 3.355127 1.084346 6.524274 3.870423 2.149203 40 H 2.154292 3.869938 8.651464 1.083857 3.414789 41 H 3.846526 2.167050 8.857329 3.404479 1.084606 42 H 3.347701 4.591178 7.109619 3.980413 5.090095 43 H 7.567212 8.278959 2.219678 8.921796 9.548358 44 H 5.483421 4.605827 7.994884 5.958149 5.140181 45 H 9.245730 9.484177 2.740928 10.617961 10.833670 46 H 7.274407 6.487876 2.665988 8.525316 7.850753 47 H 11.234239 11.094218 4.655315 12.600597 12.476498 48 H 9.696836 8.688771 4.628169 10.915106 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711875 8.834997 0.000000 24 C 7.859930 2.536360 9.745298 0.000000 25 C 2.089800 7.649698 5.229687 8.000105 0.000000 26 C 8.956167 3.029970 11.059051 1.403609 9.169469 27 C 7.982768 3.768181 9.669799 1.403615 7.768234 28 C 10.003138 4.411597 12.148171 2.425137 10.004603 29 C 9.138586 4.951273 10.892320 2.425993 8.732651 30 C 10.088216 5.212572 12.075771 2.799653 9.808602 31 C 11.323531 6.617431 13.335117 4.228214 10.894422 32 H 4.797782 4.233792 4.856992 5.688928 5.924566 33 H 3.247340 3.775201 6.101399 4.630902 3.889928 34 H 2.645799 4.497219 5.139898 5.981306 4.132591 35 H 6.304739 4.871478 5.719483 4.864047 6.452093 36 H 5.961830 5.803193 4.323027 6.375244 6.415442 37 H 6.876149 4.697797 5.948924 5.370454 7.496862 38 H 3.671175 5.579684 5.076068 5.536375 3.129332 39 H 4.554637 7.206479 3.375042 7.309909 4.103660 40 H 4.637360 8.530629 2.164082 9.965345 5.932460 41 H 5.520191 9.390008 2.146713 9.746078 5.204365 42 H 1.080769 6.922286 4.803355 8.247449 3.149698 43 H 7.584221 1.081200 9.807877 2.945859 8.443363 44 H 3.135141 8.478641 5.778251 8.578758 1.081214 45 H 9.135249 2.738687 11.322552 2.164548 9.573044 46 H 7.324663 4.028951 8.748531 2.148133 7.000910 47 H 10.886050 5.076699 13.148449 3.409854 10.946976 48 H 9.440840 5.892831 11.027262 3.411061 8.806040 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512710 8.386273 33 H 5.731540 4.910566 6.825372 6.149789 7.007756 34 H 7.024389 6.427593 8.244166 7.740441 8.562665 35 H 6.187680 4.660735 7.125541 5.841363 6.979666 36 H 7.661095 6.340277 8.715450 7.574299 8.680285 37 H 6.510419 5.573857 7.606949 6.818123 7.743837 38 H 6.874743 5.163544 7.721819 6.239520 7.448196 39 H 8.704004 6.881465 9.575349 7.946206 9.241389 40 H 11.149888 10.190498 12.375370 11.514557 12.545513 41 H 11.133033 9.363878 12.047854 10.426331 11.729274 42 H 9.279030 8.530688 10.407940 9.744458 10.622100 43 H 2.927627 4.311129 4.259505 5.312232 5.292660 44 H 9.750795 8.196530 10.477641 9.042452 10.155670 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322605 3.301124 0.000000 34 H 9.925600 2.578086 1.778482 0.000000 35 H 8.218930 3.061666 4.289304 4.727588 0.000000 36 H 9.955195 2.501237 4.743045 4.520134 1.775669 37 H 9.049711 2.483913 4.905947 4.855761 1.774302 38 H 8.613359 4.033232 2.566553 3.473929 3.486812 39 H 10.381138 4.310107 4.507686 4.621382 3.490804 40 H 13.895156 4.521078 6.126002 4.662603 6.452899 41 H 12.859392 5.808307 6.570000 6.159631 5.525921 42 H 11.905242 4.726791 3.641132 2.544267 6.711837 43 H 6.626692 5.172364 4.590701 5.262712 5.934195 44 H 11.147161 6.857670 4.779878 5.184206 7.047446 45 H 4.583094 6.842698 5.943346 7.047377 6.647504 46 H 4.597681 5.562929 4.412288 5.915298 3.817420 47 H 2.673675 8.957274 7.720349 9.090145 8.141655 48 H 2.673387 8.041523 6.636382 8.266574 6.066331 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983299 4.821819 0.000000 39 H 3.133480 4.671952 2.394814 0.000000 40 H 4.961512 6.181005 6.006831 4.954202 0.000000 41 H 4.504955 6.274163 4.731747 2.501128 4.303173 42 H 6.195781 7.016022 4.496748 5.225005 4.233944 43 H 6.849213 5.674948 6.556662 8.261187 9.375907 44 H 7.091616 8.242639 3.648088 4.460358 6.723910 45 H 7.970108 6.712351 7.409527 9.223188 11.207072 46 H 5.513587 4.974470 4.242520 5.853901 9.416105 47 H 9.700366 8.515573 8.757386 10.637756 13.290274 48 H 7.821793 7.237710 6.324372 7.910291 11.839795 41 42 43 44 45 41 H 0.000000 42 H 5.989919 0.000000 43 H 10.432901 7.586896 0.000000 44 H 5.409537 4.166842 9.274828 0.000000 45 H 11.589668 9.337611 2.281335 10.236732 0.000000 46 H 8.334576 7.935215 4.777527 7.400693 4.298856 47 H 13.105021 11.246266 4.716265 11.429172 2.459480 48 H 10.351814 10.135811 6.332067 8.995508 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932658796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390061817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2259 2095. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001100 -0.000001735 -0.000001609 2 9 0.000000756 -0.000001197 0.000000948 3 9 -0.000000654 0.000000875 0.000002699 4 8 -0.000000532 0.000000694 0.000000433 5 7 0.000000666 -0.000000801 0.000002274 6 7 0.000000035 -0.000000102 -0.000001324 7 7 -0.000000317 0.000000227 0.000002753 8 7 0.000000418 -0.000000149 0.000003825 9 7 -0.000000826 0.000001250 -0.000003392 10 6 0.000000136 -0.000000070 0.000000734 11 6 0.000000222 -0.000000062 -0.000000506 12 6 0.000000578 -0.000000618 0.000001245 13 6 -0.000000158 0.000000301 0.000000950 14 6 -0.000000356 0.000000439 -0.000001309 15 6 0.000000527 -0.000000666 -0.000000953 16 6 0.000000088 -0.000000467 0.000001662 17 6 -0.000000932 0.000001112 0.000001346 18 6 0.000000281 -0.000000812 -0.000001968 19 6 0.000000181 -0.000000168 0.000001923 20 6 -0.000001059 0.000001309 0.000002066 21 6 0.000000641 -0.000001003 0.000003083 22 6 0.000001233 -0.000001571 -0.000001770 23 6 -0.000000459 0.000000773 0.000001968 24 6 0.000000293 -0.000000273 -0.000002169 25 6 -0.000000529 0.000000227 0.000003834 26 6 0.000000903 -0.000000755 -0.000002728 27 6 -0.000000353 0.000000719 -0.000002251 28 6 0.000000277 -0.000000395 -0.000003112 29 6 -0.000000555 0.000000934 -0.000002056 30 6 -0.000000268 0.000000560 -0.000002916 31 6 -0.000000807 0.000000771 -0.000002976 32 1 0.000000555 -0.000000714 -0.000000602 33 1 0.000000503 -0.000000790 0.000000908 34 1 0.000000896 -0.000001386 0.000001060 35 1 -0.000000724 0.000001085 -0.000001321 36 1 -0.000000581 0.000000840 -0.000000881 37 1 -0.000000238 0.000000390 -0.000002072 38 1 -0.000000609 0.000000839 0.000001314 39 1 -0.000001112 0.000001598 0.000001368 40 1 0.000000437 -0.000000681 0.000002004 41 1 -0.000001460 0.000001995 0.000002264 42 1 0.000000970 -0.000001489 0.000003149 43 1 0.000001611 -0.000002083 -0.000002176 44 1 -0.000000553 0.000000687 0.000004231 45 1 0.000001030 -0.000001470 -0.000002999 46 1 -0.000000626 0.000000936 -0.000001405 47 1 0.000000547 -0.000000761 -0.000003558 48 1 -0.000001177 0.000001654 -0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000070 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= 7.28D-12 DEPred=-3.66D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.12204128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19889 0.80111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 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-0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 -0.00000 0.00000 -3.13172 D102 0.02246 0.00000 0.00000 -0.00000 0.00000 0.02247 D103 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D106 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 -0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 -0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 -0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 -0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D121 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 0.00000 -0.00226 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=-2.142526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633122 2.627137 2 9 0 -3.562615 -1.017884 1.751502 3 9 0 -6.953655 -0.906178 -1.480701 4 8 0 -0.769904 0.275556 -1.203629 5 7 0 -2.138744 1.986179 0.763994 6 7 0 1.556314 -1.068446 0.257635 7 7 0 -1.855255 2.696684 -0.349364 8 7 0 -3.726383 3.486129 0.631539 9 7 0 8.613569 0.928099 -1.745832 10 6 0 -1.497814 -0.216164 -0.101790 11 6 0 -0.873093 -1.582564 0.305070 12 6 0 -1.381773 0.793727 1.068042 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802279 -2.536246 -0.888870 15 6 0 0.489297 -1.406003 0.914281 16 6 0 -3.934333 -0.803305 0.467789 17 6 0 -3.417790 -0.208298 -1.772192 18 6 0 2.655890 -0.964237 1.077972 19 6 0 -5.274496 -0.973794 0.158916 20 6 0 -4.752357 -0.368209 -2.134179 21 6 0 -3.260873 2.458877 1.325302 22 6 0 2.411825 -1.233729 2.402342 23 6 0 -5.660372 -0.748564 -1.155947 24 6 0 3.943021 -0.572128 0.491624 25 6 0 -2.836145 3.584628 -0.383369 26 6 0 5.139553 -0.645127 1.221762 27 6 0 3.982847 -0.109151 -0.832838 28 6 0 6.342448 -0.258826 0.652501 29 6 0 5.180362 0.278310 -1.413942 30 6 0 6.367812 0.206436 -0.671251 31 6 0 7.605533 0.604003 -1.263514 32 1 0 -1.531104 -2.008902 1.069148 33 1 0 -0.331253 1.063729 1.198445 34 1 0 -1.765292 0.383512 2.000837 35 1 0 -0.133751 -2.135243 -1.652110 36 1 0 -1.794008 -2.674815 -1.327440 37 1 0 -0.424512 -3.511289 -0.570397 38 1 0 -0.985363 1.225222 -1.278098 39 1 0 -2.686365 0.082960 -2.517841 40 1 0 -5.988726 -1.269224 0.918746 41 1 0 -5.088821 -0.202971 -3.151951 42 1 0 -3.686951 2.035999 2.224019 43 1 0 3.095116 -1.209378 3.239905 44 1 0 -2.900654 4.328059 -1.165784 45 1 0 5.137212 -1.017666 2.241102 46 1 0 3.057373 -0.055787 -1.396098 47 1 0 7.264102 -0.319628 1.222218 48 1 0 5.203999 0.638231 -2.437591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545744 4.266735 6.301749 0.000000 5 N 4.998350 3.467993 6.048781 2.944740 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820849 7 N 5.869880 4.596383 6.344622 2.787403 1.350834 8 N 7.094539 4.644058 5.845443 4.734595 2.188148 9 N 9.345254 12.817085 15.677160 9.421750 11.091934 10 C 3.815815 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593754 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952736 4.110529 6.391152 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255104 9.944523 4.298704 5.638444 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883938 3.515760 5.730086 4.167410 1.340777 22 C 1.712540 6.013661 10.143842 5.040275 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623685 11.078773 5.079776 6.603559 25 C 7.016617 5.125286 6.190748 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453826 7.752866 27 C 4.966828 8.027366 10.984628 4.782690 6.664395 28 C 6.077177 9.994711 13.481690 7.369962 8.774002 29 C 6.285541 9.388280 12.191876 5.953982 7.824930 30 C 6.759532 10.294760 13.392334 7.157877 8.808457 31 C 8.184086 11.681112 14.638913 8.382089 10.048490 32 H 2.797449 2.361093 6.092765 3.311147 4.052532 33 H 3.241732 3.883386 7.410436 2.565851 2.075255 34 H 3.293176 2.292695 6.379931 3.357240 2.058589 35 H 4.400682 4.958848 6.931888 2.533333 5.181088 36 H 4.822417 3.918325 5.456512 3.125509 5.120332 37 H 3.893450 4.632059 7.088368 3.854929 5.911120 38 H 5.145231 4.566424 6.340696 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331752 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780648 3.092723 5.749149 4.832918 2.128638 43 H 2.449417 6.824764 11.106478 6.073583 6.613246 44 H 7.958337 6.125999 6.627461 4.578680 3.128731 45 H 4.435367 8.713593 12.651218 6.959355 8.009024 46 H 4.893291 7.393055 10.047438 3.846412 5.986256 47 H 6.780830 10.862114 14.484282 8.413337 9.692277 48 H 7.109437 9.856204 12.292656 6.110787 8.122992 6 7 8 9 10 6 N 0.000000 7 N 5.116977 0.000000 8 N 6.985044 2.255330 0.000000 9 N 7.602955 10.708608 12.824579 0.000000 10 C 3.191123 2.945122 4.383066 10.307874 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571667 2.419601 3.596771 10.384739 1.549791 13 C 4.631378 3.311416 4.125774 11.733299 1.531780 14 C 3.005307 5.365015 6.865205 10.069472 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152136 4.297593 12.858761 2.570172 17 C 5.440751 3.592335 4.418364 12.084937 2.544919 18 C 1.375819 5.982479 7.793489 6.859209 4.382317 19 C 6.832179 5.042020 4.744569 14.146505 3.860738 20 C 6.783100 4.579556 4.853631 13.434256 3.840023 21 C 6.065246 2.199277 1.324105 12.360320 3.507252 22 C 2.314948 6.420904 7.942947 7.768042 4.753040 23 C 7.360782 5.196078 4.986787 14.384178 4.326846 24 C 2.448970 6.709129 8.678064 5.391744 5.484664 25 C 6.430838 1.323535 1.353612 11.832557 4.039361 26 C 3.734748 7.909708 9.799004 4.832230 6.781625 27 C 2.827974 6.495374 8.631492 4.832498 5.530237 28 C 4.870162 8.771608 10.742741 3.509812 7.876578 29 C 4.212083 7.515435 9.685257 3.509885 6.823802 30 C 5.063464 8.597894 10.693289 2.592093 7.897528 31 C 6.457866 9.732497 11.845261 1.163531 9.213750 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999034 2.717506 4.209075 9.417909 2.165549 34 H 4.022438 3.298834 3.917536 11.047845 2.202771 35 H 2.764327 5.292281 7.051374 9.268682 2.819046 36 H 4.039498 5.460164 6.747511 11.021511 2.763135 37 H 3.252198 6.374544 7.830125 10.137886 3.497058 38 H 3.752268 1.945368 4.033807 9.614914 1.929741 39 H 5.198974 3.496368 4.752030 11.357763 2.709138 40 H 7.576609 5.867036 5.273904 15.005173 4.724270 41 H 7.518786 5.168988 5.457150 13.820708 4.711580 42 H 6.402818 3.227060 2.154165 12.972662 3.908191 43 H 3.358825 7.255781 8.682409 7.738198 5.766143 44 H 7.142335 2.102566 2.149661 12.019714 4.873398 45 H 4.093842 8.330757 10.071652 5.636196 7.082027 46 H 2.452242 5.727623 7.916807 5.653465 4.738215 47 H 5.836951 9.732969 11.645748 3.491018 8.861990 48 H 4.845885 7.644017 9.863154 3.491092 7.148444 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402003 5.991536 5.400927 22 C 3.912917 4.503590 6.154382 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527319 6.982492 5.318025 3.578016 25 C 5.570223 3.465677 4.006424 6.469717 6.135867 26 C 6.153944 6.679942 8.288188 6.583044 4.722114 27 C 5.200570 5.762610 6.971115 5.365758 4.115719 28 C 7.344183 7.806673 9.382509 7.655690 5.970253 29 C 6.562177 7.034736 8.236537 6.632452 5.501238 30 C 7.522262 7.964052 9.362693 7.679835 6.298477 31 C 8.895428 9.286755 10.656458 8.982918 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745378 1.088794 2.861093 4.219336 3.076710 35 H 2.163939 4.187558 3.522358 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568110 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339644 6.866905 8.569955 6.883339 4.849161 46 H 4.546821 5.147784 6.111169 4.615936 3.708901 47 H 8.285537 8.718629 10.374657 8.627664 6.868262 48 H 7.027458 7.462308 8.476181 6.967870 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090588 6.840099 4.147091 4.710090 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085485 25 C 4.602656 4.080860 7.279432 5.197964 4.728860 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053274 7.460673 2.478545 9.350378 8.835405 28 C 10.292852 10.057034 3.777479 11.649386 11.439941 29 C 9.369550 8.619359 3.758526 10.646393 9.979761 30 C 10.413990 9.856069 4.267157 11.731388 11.230697 31 C 11.753571 11.064910 5.695692 13.054037 12.426613 32 H 2.755105 3.856809 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612504 5.446813 5.718653 34 H 2.909211 4.161338 4.713275 4.189208 5.156161 35 H 4.551093 3.809521 4.075132 5.572794 4.968533 36 H 3.362497 2.986333 5.339820 4.149280 3.837068 37 H 4.553004 4.616685 4.323595 5.522057 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591190 7.109604 3.980428 5.090108 43 H 7.567211 8.278963 2.219678 8.921794 9.548361 44 H 5.483426 4.605833 7.994875 5.958154 5.140187 45 H 9.245729 9.484180 2.740928 10.617960 10.833672 46 H 7.274394 6.487869 2.665989 8.525306 7.850749 47 H 11.234236 11.094220 4.655314 12.600595 12.476501 48 H 9.696823 8.688764 4.628169 10.915096 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859905 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229693 8.000084 0.000000 26 C 8.956156 3.029971 11.059050 1.403609 9.169462 27 C 7.982719 3.768180 9.669794 1.403615 7.768183 28 C 10.003117 4.411596 12.148170 2.425137 10.004586 29 C 9.138532 4.951271 10.892316 2.425992 8.732594 30 C 10.088176 5.212570 12.075768 2.799652 9.808562 31 C 11.323485 6.617429 13.335114 4.228213 10.894376 32 H 4.797788 4.233792 4.856990 5.688928 5.924569 33 H 3.247337 3.775204 6.101400 4.630880 3.889929 34 H 2.645799 4.497219 5.139896 5.981289 4.132591 35 H 6.304745 4.871474 5.719493 4.864052 6.452097 36 H 5.961839 5.803191 4.323035 6.375248 6.415446 37 H 6.876154 4.697793 5.948928 5.370466 7.496865 38 H 3.671177 5.579693 5.076068 5.536367 3.129333 39 H 4.554644 7.206484 3.375042 7.309910 4.103666 40 H 4.637371 8.530625 2.164082 9.965339 5.932465 41 H 5.520201 9.390011 2.146713 9.746081 5.204373 42 H 1.080769 6.922282 4.803369 8.247424 3.149698 43 H 7.584221 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478647 5.778257 8.578737 1.081214 45 H 9.135254 2.738689 11.322552 2.164548 9.573055 46 H 7.324601 4.028949 8.748525 2.148134 7.000843 47 H 10.886038 5.076699 13.148449 3.409854 10.946969 48 H 9.440772 5.892828 11.027256 3.411061 8.805964 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731532 4.910521 6.825357 6.149744 7.007724 34 H 7.024383 6.427561 8.244154 7.740407 8.562640 35 H 6.187675 4.660754 7.125541 5.841383 6.979676 36 H 7.661092 6.340293 8.715451 7.574316 8.680294 37 H 6.510418 5.573888 7.606954 6.818155 7.743857 38 H 6.874744 5.163518 7.721815 6.239492 7.448180 39 H 8.704007 6.881462 9.575351 7.946203 9.241389 40 H 11.149884 10.190490 12.375365 11.514548 12.545505 41 H 11.133036 9.363879 12.047858 10.426332 11.729276 42 H 9.279016 8.530641 10.407917 9.744407 10.622060 43 H 2.927628 4.311126 4.259504 5.312227 5.292657 44 H 9.750789 8.196479 10.477624 9.042393 10.155629 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322570 3.301125 0.000000 34 H 9.925572 2.578088 1.778482 0.000000 35 H 8.218941 3.061666 4.289300 4.727587 0.000000 36 H 9.955205 2.501238 4.743044 4.520135 1.775669 37 H 9.049733 2.483912 4.905945 4.855760 1.774302 38 H 8.613340 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310105 4.507687 4.621381 3.490809 40 H 13.895147 4.521077 6.126002 4.662601 6.452908 41 H 12.859394 5.808305 6.570002 6.159629 5.525931 42 H 11.905196 4.726799 3.641129 2.544267 6.711845 43 H 6.626688 5.172364 4.590707 5.262714 5.934191 44 H 11.147113 6.857672 4.779879 5.184206 7.047449 45 H 4.583095 6.842694 5.943353 7.047382 6.647490 46 H 4.597680 5.562933 4.412229 5.915256 3.817453 47 H 2.673675 8.957273 7.720341 9.090139 8.141650 48 H 2.673386 8.041527 6.636326 8.266532 6.066359 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671953 2.394814 0.000000 40 H 4.961522 6.181009 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195795 7.016030 4.496750 5.225014 4.233959 43 H 6.849210 5.674943 6.556672 8.261193 9.375903 44 H 7.091618 8.242642 3.648089 4.460364 6.723915 45 H 7.970097 6.712336 7.409537 9.223192 11.207069 46 H 5.513612 4.974515 4.242479 5.853895 9.416095 47 H 9.700362 8.515572 8.757387 10.637759 13.290270 48 H 7.821817 7.237753 6.324333 7.910285 11.839784 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432905 7.586892 0.000000 44 H 5.409544 4.166842 9.274836 0.000000 45 H 11.589671 9.337613 2.281341 10.236744 0.000000 46 H 8.334576 7.935158 4.777523 7.400624 4.298856 47 H 13.105025 11.246251 4.716266 11.429165 2.459481 48 H 10.351815 10.135747 6.332062 8.995428 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934315431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391718813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1538 434. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001274 -0.000001720 -0.000001385 2 9 0.000000833 -0.000001200 0.000001028 3 9 -0.000000687 0.000000882 0.000002665 4 8 -0.000000547 0.000000762 0.000000562 5 7 0.000000236 -0.000000532 0.000002429 6 7 0.000000199 -0.000000148 -0.000001457 7 7 -0.000000110 0.000000195 0.000002622 8 7 0.000000276 -0.000000560 0.000004125 9 7 -0.000000787 0.000001219 -0.000003390 10 6 -0.000000072 0.000000020 0.000000581 11 6 0.000000128 -0.000000220 -0.000000642 12 6 0.000000513 -0.000000741 0.000001191 13 6 -0.000000248 0.000000253 0.000001140 14 6 -0.000000381 0.000000556 -0.000001266 15 6 0.000000425 -0.000000626 -0.000001062 16 6 0.000000243 -0.000000344 0.000001250 17 6 -0.000000769 0.000001110 0.000001551 18 6 0.000000524 -0.000000700 -0.000001819 19 6 0.000000129 -0.000000173 0.000001867 20 6 -0.000000972 0.000001341 0.000001984 21 6 0.000000617 -0.000000897 0.000003126 22 6 0.000001115 -0.000001567 -0.000001892 23 6 -0.000000529 0.000000677 0.000002209 24 6 0.000000271 -0.000000295 -0.000002177 25 6 -0.000000231 0.000000259 0.000003665 26 6 0.000000566 -0.000000761 -0.000002785 27 6 -0.000000382 0.000000568 -0.000001901 28 6 0.000000307 -0.000000367 -0.000003114 29 6 -0.000000610 0.000000956 -0.000002191 30 6 -0.000000254 0.000000510 -0.000002844 31 6 -0.000000680 0.000000862 -0.000003070 32 1 0.000000538 -0.000000731 -0.000000570 33 1 0.000000568 -0.000000796 0.000000883 34 1 0.000000941 -0.000001340 0.000001091 35 1 -0.000000739 0.000001067 -0.000001306 36 1 -0.000000571 0.000000840 -0.000000882 37 1 -0.000000219 0.000000355 -0.000002073 38 1 -0.000000592 0.000000823 0.000001286 39 1 -0.000001168 0.000001610 0.000001332 40 1 0.000000450 -0.000000679 0.000001981 41 1 -0.000001464 0.000002003 0.000002250 42 1 0.000001048 -0.000001488 0.000003028 43 1 0.000001523 -0.000002104 -0.000002219 44 1 -0.000000573 0.000000729 0.000004203 45 1 0.000001062 -0.000001420 -0.000003032 46 1 -0.000000643 0.000000925 -0.000001438 47 1 0.000000580 -0.000000736 -0.000003556 48 1 -0.000001139 0.000001624 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004203 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000020 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= 0.00D+00 DEPred=-2.14D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.56561447D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73900 0.26100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83989 0.00000 -0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 0.00000 1.85977 A3 2.09164 0.00000 -0.00000 0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 0.00000 -0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 0.00000 -0.00000 1.79109 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90091 0.00000 -0.00000 0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90960 0.00000 -0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 -0.00000 0.00000 1.88358 A21 1.91744 0.00000 -0.00000 0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 -0.00000 0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 0.00000 1.88252 A24 1.89985 0.00000 -0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90664 0.00000 -0.00000 0.00000 -0.00000 1.90664 A27 2.14232 0.00000 -0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 -0.00000 0.00000 -0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 0.00000 1.92273 A33 1.89845 0.00000 -0.00000 0.00000 -0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89372 0.00000 -0.00000 0.00000 -0.00000 1.89372 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12106 0.00000 -0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 -0.00000 0.00000 2.15534 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 -0.00000 0.00000 2.05809 A44 2.09293 -0.00000 -0.00000 0.00000 -0.00000 2.09293 A45 2.00213 0.00000 -0.00000 0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 A49 2.11127 0.00000 -0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12226 0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09464 0.00000 -0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 -0.00000 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2.07374 0.00000 -0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 0.00000 -0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 0.00000 -0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 -0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 -0.00000 0.00000 0.00000 2.09212 A81 2.09581 -0.00000 -0.00000 0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 -0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 -0.00000 0.00000 2.09414 A84 3.14162 0.00000 -0.00000 0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00514 0.00000 0.00000 -0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D4 3.12621 0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 -0.00000 0.00000 -0.00000 -2.85307 D6 -0.76850 -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 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.035210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633118 2.627137 2 9 0 -3.562616 -1.017888 1.751500 3 9 0 -6.953654 -0.906179 -1.480705 4 8 0 -0.769904 0.275560 -1.203627 5 7 0 -2.138747 1.986178 0.763998 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855258 2.696686 -0.349359 8 7 0 -3.726389 3.486126 0.631543 9 7 0 8.613572 0.928090 -1.745835 10 6 0 -1.497814 -0.216163 -0.101789 11 6 0 -0.873092 -1.582562 0.305070 12 6 0 -1.381775 0.793727 1.068044 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802277 -2.536243 -0.888872 15 6 0 0.489298 -1.406002 0.914281 16 6 0 -3.934333 -0.803307 0.467788 17 6 0 -3.417789 -0.208294 -1.772192 18 6 0 2.655890 -0.964235 1.077972 19 6 0 -5.274495 -0.973796 0.158913 20 6 0 -4.752356 -0.368206 -2.134180 21 6 0 -3.260877 2.458874 1.325305 22 6 0 2.411825 -1.233726 2.402342 23 6 0 -5.660371 -0.748564 -1.155949 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836149 3.584628 -0.383364 26 6 0 5.139553 -0.645119 1.221764 27 6 0 3.982849 -0.109161 -0.832843 28 6 0 6.342448 -0.258819 0.652502 29 6 0 5.180365 0.278298 -1.413947 30 6 0 6.367814 0.206432 -0.671253 31 6 0 7.605535 0.603996 -1.263517 32 1 0 -1.531103 -2.008902 1.069147 33 1 0 -0.331256 1.063730 1.198449 34 1 0 -1.765295 0.383510 2.000839 35 1 0 -0.133750 -2.135238 -1.652111 36 1 0 -1.794006 -2.674813 -1.327442 37 1 0 -0.424510 -3.511286 -0.570400 38 1 0 -0.985364 1.225226 -1.278094 39 1 0 -2.686364 0.082965 -2.517840 40 1 0 -5.988726 -1.269228 0.918742 41 1 0 -5.088819 -0.202967 -3.151952 42 1 0 -3.686956 2.035994 2.224022 43 1 0 3.095116 -1.209374 3.239906 44 1 0 -2.900658 4.328061 -1.165777 45 1 0 5.137210 -1.017648 2.241108 46 1 0 3.057377 -0.055804 -1.396105 47 1 0 7.264101 -0.319615 1.222223 48 1 0 5.204004 0.638210 -2.437599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545742 4.266734 6.301749 0.000000 5 N 4.998347 3.467993 6.048781 2.944740 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820852 7 N 5.869877 4.596383 6.344621 2.787403 1.350834 8 N 7.094536 4.644057 5.845441 4.734594 2.188148 9 N 9.345255 12.817087 15.677160 9.421752 11.091942 10 C 3.815813 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593751 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110527 6.391151 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255105 9.944523 4.298704 5.638446 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883935 3.515759 5.730085 4.167410 1.340777 22 C 1.712540 6.013661 10.143842 5.040273 5.810306 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623687 11.078773 5.079776 6.603563 25 C 7.016614 5.125285 6.190747 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453825 7.752866 27 C 4.966829 8.027369 10.984628 4.782693 6.664405 28 C 6.077177 9.994712 13.481690 7.369961 8.774003 29 C 6.285541 9.388283 12.191876 5.953985 7.824941 30 C 6.759532 10.294762 13.392334 7.157878 8.808464 31 C 8.184086 11.681115 14.638913 8.382090 10.048497 32 H 2.797450 2.361093 6.092765 3.311147 4.052532 33 H 3.241728 3.883386 7.410436 2.565851 2.075255 34 H 3.293173 2.292695 6.379931 3.357240 2.058589 35 H 4.400683 4.958847 6.931886 2.533333 5.181088 36 H 4.822418 3.918324 5.456511 3.125510 5.120332 37 H 3.893452 4.632058 7.088367 3.854929 5.911120 38 H 5.145228 4.566424 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833088 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780646 3.092723 5.749148 4.832918 2.128638 43 H 2.449417 6.824765 11.106478 6.073581 6.613244 44 H 7.958334 6.125999 6.627459 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959352 8.009019 46 H 4.893291 7.393059 10.047439 3.846418 5.986271 47 H 6.780830 10.862114 14.484282 8.413336 9.692276 48 H 7.109438 9.856208 12.292657 6.110792 8.123007 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985047 2.255330 0.000000 9 N 7.602954 10.708617 12.824589 0.000000 10 C 3.191124 2.945122 4.383066 10.307877 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571669 2.419601 3.596771 10.384745 1.549791 13 C 4.631379 3.311416 4.125773 11.733301 1.531780 14 C 3.005306 5.365015 6.865204 10.069469 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501062 4.152136 4.297592 12.858763 2.570172 17 C 5.440751 3.592335 4.418362 12.084937 2.544919 18 C 1.375819 5.982481 7.793491 6.859209 4.382317 19 C 6.832179 5.042020 4.744568 14.146506 3.860738 20 C 6.783100 4.579556 4.853629 13.434256 3.840023 21 C 6.065249 2.199277 1.324105 12.360329 3.507251 22 C 2.314948 6.420902 7.942946 7.768043 4.753039 23 C 7.360782 5.196078 4.986785 14.384179 4.326846 24 C 2.448970 6.709132 8.678068 5.391744 5.484665 25 C 6.430841 1.323535 1.353612 11.832567 4.039361 26 C 3.734748 7.909707 9.799003 4.832229 6.781625 27 C 2.827974 6.495385 8.631504 4.832498 5.530240 28 C 4.870163 8.771609 10.742743 3.509812 7.876578 29 C 4.212082 7.515446 9.685270 3.509885 6.823805 30 C 5.063464 8.597901 10.693297 2.592093 7.897530 31 C 6.457866 9.732504 11.845270 1.163531 9.213753 32 H 3.327937 4.925423 5.933474 10.929981 2.141521 33 H 2.999037 2.717505 4.209075 9.417916 2.165549 34 H 4.022440 3.298834 3.917536 11.047851 2.202771 35 H 2.764326 5.292281 7.051373 9.268679 2.819046 36 H 4.039497 5.460164 6.747510 11.021508 2.763135 37 H 3.252196 6.374544 7.830124 10.137881 3.497058 38 H 3.752269 1.945368 4.033807 9.614917 1.929741 39 H 5.198974 3.496367 4.752028 11.357763 2.709138 40 H 7.576610 5.867036 5.273903 15.005175 4.724269 41 H 7.518786 5.168987 5.457147 13.820708 4.711580 42 H 6.402820 3.227060 2.154165 12.972671 3.908190 43 H 3.358825 7.255779 8.682408 7.738199 5.766142 44 H 7.142338 2.102566 2.149661 12.019724 4.873398 45 H 4.093843 8.330751 10.071647 5.636196 7.082026 46 H 2.452240 5.727640 7.916824 5.653465 4.738220 47 H 5.836951 9.732967 11.645747 3.491018 8.861990 48 H 4.845884 7.644033 9.863172 3.491092 7.148449 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403779 5.861124 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851786 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803707 2.523871 3.402002 5.991535 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183455 6.522002 24 C 4.924504 5.527322 6.982493 5.318024 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153944 6.679942 8.288188 6.583045 4.722114 27 C 5.200570 5.762619 6.971117 5.365753 4.115718 28 C 7.344183 7.806674 9.382509 7.655690 5.970253 29 C 6.562176 7.034744 8.236539 6.632447 5.501238 30 C 7.522262 7.964057 9.362694 7.679833 6.298477 31 C 8.895427 9.286761 10.656459 8.982916 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076711 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881456 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636670 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711430 6.238335 5.568110 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978389 45 H 6.339646 6.866901 8.569954 6.883343 4.849162 46 H 4.546820 5.147796 6.111173 4.615928 3.708901 47 H 8.285537 8.718628 10.374657 8.627666 6.868262 48 H 7.027457 7.462319 8.476184 6.967863 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090587 6.840102 4.147090 4.710088 22 C 6.648419 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232262 9.085485 25 C 4.602656 4.080859 7.279434 5.197964 4.728858 26 C 9.106531 9.076491 2.508205 10.473303 10.449350 27 C 8.053276 7.460674 2.478545 9.350380 8.835406 28 C 10.292853 10.057034 3.777479 11.649386 11.439941 29 C 9.369552 8.619360 3.758526 10.646395 9.979762 30 C 10.413991 9.856069 4.267157 11.731389 11.230697 31 C 11.753573 11.064911 5.695692 13.054039 12.426613 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468718 3.612506 5.446813 5.718653 34 H 2.909211 4.161338 4.713277 4.189208 5.156161 35 H 4.551092 3.809520 4.075132 5.572792 4.968532 36 H 3.362496 2.986333 5.339819 4.149278 3.837068 37 H 4.553003 4.616685 4.323594 5.522056 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347713 4.591188 7.109606 3.980426 5.090106 43 H 7.567211 8.278962 2.219678 8.921794 9.548360 44 H 5.483425 4.605831 7.994876 5.958153 5.140186 45 H 9.245729 9.484179 2.740928 10.617960 10.833672 46 H 7.274398 6.487871 2.665989 8.525308 7.850750 47 H 11.234236 11.094219 4.655314 12.600595 12.476500 48 H 9.696826 8.688766 4.628169 10.915099 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859909 2.536360 9.745296 0.000000 25 C 2.089800 7.649701 5.229692 8.000087 0.000000 26 C 8.956155 3.029971 11.059050 1.403609 9.169461 27 C 7.982730 3.768180 9.669795 1.403615 7.768195 28 C 10.003119 4.411596 12.148170 2.425137 10.004587 29 C 9.138544 4.951272 10.892317 2.425992 8.732607 30 C 10.088183 5.212571 12.075769 2.799652 9.808569 31 C 11.323493 6.617430 13.335114 4.228213 10.894385 32 H 4.797787 4.233792 4.856991 5.688928 5.924568 33 H 3.247338 3.775203 6.101400 4.630884 3.889929 34 H 2.645799 4.497219 5.139896 5.981293 4.132591 35 H 6.304744 4.871475 5.719491 4.864051 6.452096 36 H 5.961838 5.803192 4.323034 6.375247 6.415445 37 H 6.876153 4.697794 5.948928 5.370464 7.496865 38 H 3.671177 5.579691 5.076068 5.536368 3.129333 39 H 4.554643 7.206483 3.375042 7.309910 4.103665 40 H 4.637370 8.530626 2.164082 9.965340 5.932465 41 H 5.520199 9.390011 2.146713 9.746080 5.204371 42 H 1.080769 6.922282 4.803367 8.247428 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443367 44 H 3.135141 8.478645 5.778255 8.578741 1.081214 45 H 9.135249 2.738688 11.322551 2.164548 9.573049 46 H 7.324617 4.028950 8.748527 2.148134 7.000860 47 H 10.886037 5.076699 13.148448 3.409854 10.946967 48 H 9.440788 5.892829 11.027258 3.411061 8.805982 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512712 8.386274 33 H 5.731532 4.910532 6.825359 6.149754 7.007730 34 H 7.024383 6.427569 8.244155 7.740415 8.562645 35 H 6.187677 4.660749 7.125541 5.841378 6.979673 36 H 7.661093 6.340288 8.715452 7.574312 8.680292 37 H 6.510420 5.573881 7.606954 6.818148 7.743853 38 H 6.874743 5.163524 7.721815 6.239498 7.448183 39 H 8.704006 6.881463 9.575350 7.946204 9.241389 40 H 11.149884 10.190492 12.375365 11.514550 12.545507 41 H 11.133036 9.363879 12.047857 10.426332 11.729276 42 H 9.279016 8.530652 10.407919 9.744418 10.622067 43 H 2.927627 4.311127 4.259504 5.312229 5.292657 44 H 9.750788 8.196491 10.477625 9.042406 10.155637 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322577 3.301125 0.000000 34 H 9.925578 2.578087 1.778482 0.000000 35 H 8.218939 3.061666 4.289301 4.727587 0.000000 36 H 9.955203 2.501238 4.743044 4.520135 1.775669 37 H 9.049729 2.483912 4.905945 4.855760 1.774302 38 H 8.613344 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310105 4.507686 4.621381 3.490809 40 H 13.895149 4.521077 6.126002 4.662601 6.452906 41 H 12.859394 5.808306 6.570001 6.159629 5.525929 42 H 11.905205 4.726798 3.641129 2.544267 6.711844 43 H 6.626689 5.172364 4.590705 5.262714 5.934192 44 H 11.147121 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842696 5.943349 7.047379 6.647495 46 H 4.597680 5.562932 4.412244 5.915267 3.817444 47 H 2.673674 8.957274 7.720340 9.090138 8.141652 48 H 2.673386 8.041526 6.636340 8.266543 6.066352 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133479 4.671953 2.394813 0.000000 40 H 4.961520 6.181008 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195793 7.016029 4.496750 5.225012 4.233957 43 H 6.849211 5.674944 6.556670 8.261192 9.375904 44 H 7.091618 8.242642 3.648088 4.460362 6.723914 45 H 7.970100 6.712342 7.409533 9.223191 11.207069 46 H 5.513605 4.974503 4.242489 5.853897 9.416097 47 H 9.700364 8.515574 8.757385 10.637758 13.290271 48 H 7.821810 7.237742 6.324343 7.910287 11.839786 41 42 43 44 45 41 H 0.000000 42 H 5.989930 0.000000 43 H 10.432904 7.586892 0.000000 44 H 5.409542 4.166842 9.274834 0.000000 45 H 11.589671 9.337608 2.281338 10.236738 0.000000 46 H 8.334576 7.935172 4.777525 7.400642 4.298856 47 H 13.105024 11.246250 4.716265 11.429163 2.459480 48 H 10.351815 10.135762 6.332064 8.995448 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933998018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391401360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2483 1003. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001241 -0.000001730 -0.000001404 2 9 0.000000824 -0.000001202 0.000001032 3 9 -0.000000673 0.000000884 0.000002673 4 8 -0.000000555 0.000000745 0.000000542 5 7 0.000000305 -0.000000547 0.000002383 6 7 0.000000179 -0.000000150 -0.000001404 7 7 -0.000000154 0.000000201 0.000002629 8 7 0.000000296 -0.000000480 0.000004084 9 7 -0.000000842 0.000001211 -0.000003365 10 6 -0.000000026 0.000000023 0.000000599 11 6 0.000000152 -0.000000215 -0.000000625 12 6 0.000000520 -0.000000720 0.000001195 13 6 -0.000000208 0.000000262 0.000001108 14 6 -0.000000380 0.000000548 -0.000001266 15 6 0.000000451 -0.000000618 -0.000001077 16 6 0.000000217 -0.000000360 0.000001327 17 6 -0.000000805 0.000001110 0.000001494 18 6 0.000000498 -0.000000703 -0.000001861 19 6 0.000000111 -0.000000171 0.000001862 20 6 -0.000000983 0.000001335 0.000002001 21 6 0.000000605 -0.000000919 0.000003131 22 6 0.000001146 -0.000001565 -0.000001893 23 6 -0.000000518 0.000000690 0.000002170 24 6 0.000000273 -0.000000291 -0.000002173 25 6 -0.000000248 0.000000230 0.000003691 26 6 0.000000559 -0.000000772 -0.000002786 27 6 -0.000000402 0.000000570 -0.000001897 28 6 0.000000291 -0.000000421 -0.000002995 29 6 -0.000000729 0.000000966 -0.000002230 30 6 -0.000000341 0.000000490 -0.000002806 31 6 -0.000000438 0.000000932 -0.000003183 32 1 0.000000537 -0.000000731 -0.000000574 33 1 0.000000557 -0.000000799 0.000000885 34 1 0.000000935 -0.000001347 0.000001093 35 1 -0.000000736 0.000001070 -0.000001307 36 1 -0.000000577 0.000000839 -0.000000884 37 1 -0.000000222 0.000000359 -0.000002073 38 1 -0.000000600 0.000000818 0.000001298 39 1 -0.000001160 0.000001604 0.000001338 40 1 0.000000449 -0.000000677 0.000001987 41 1 -0.000001460 0.000001999 0.000002259 42 1 0.000001031 -0.000001493 0.000003062 43 1 0.000001534 -0.000002104 -0.000002214 44 1 -0.000000573 0.000000722 0.000004208 45 1 0.000001068 -0.000001434 -0.000003045 46 1 -0.000000629 0.000000937 -0.000001429 47 1 0.000000607 -0.000000745 -0.000003561 48 1 -0.000001128 0.000001650 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000016 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= -9.09D-13 DEPred=-2.04D-12 R= 4.47D-01 Trust test= 4.47D-01 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.51446280D-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= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 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2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.456654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633142 2.627135 2 9 0 -3.562612 -1.017873 1.751508 3 9 0 -6.953662 -0.906172 -1.480683 4 8 0 -0.769906 0.275538 -1.203642 5 7 0 -2.138730 1.986179 0.763978 6 7 0 1.556310 -1.068449 0.257636 7 7 0 -1.855244 2.696676 -0.349387 8 7 0 -3.726356 3.486143 0.631526 9 7 0 8.613558 0.928138 -1.745816 10 6 0 -1.497813 -0.216173 -0.101796 11 6 0 -0.873096 -1.582571 0.305070 12 6 0 -1.381764 0.793725 1.068029 13 6 0 -2.971745 -0.418646 -0.466323 14 6 0 -0.802284 -2.536260 -0.888865 15 6 0 0.489295 -1.406013 0.914281 16 6 0 -3.934333 -0.803300 0.467796 17 6 0 -3.417795 -0.208309 -1.772191 18 6 0 2.655886 -0.964245 1.077973 19 6 0 -5.274498 -0.973785 0.158928 20 6 0 -4.752365 -0.368216 -2.134172 21 6 0 -3.260850 2.458891 1.325291 22 6 0 2.411824 -1.233747 2.402341 23 6 0 -5.660378 -0.748561 -1.155935 24 6 0 3.943017 -0.572128 0.491627 25 6 0 -2.836126 3.584628 -0.383390 26 6 0 5.139552 -0.645153 1.221756 27 6 0 3.982836 -0.109117 -0.832824 28 6 0 6.342446 -0.258842 0.652498 29 6 0 5.180350 0.278354 -1.413924 30 6 0 6.367804 0.206455 -0.671242 31 6 0 7.605523 0.604032 -1.263501 32 1 0 -1.531109 -2.008905 1.069150 33 1 0 -0.331243 1.063723 1.198429 34 1 0 -1.765283 0.383517 2.000828 35 1 0 -0.133754 -2.135263 -1.652106 36 1 0 -1.794013 -2.674827 -1.327436 37 1 0 -0.424522 -3.511303 -0.570386 38 1 0 -0.985362 1.225205 -1.278115 39 1 0 -2.686371 0.082940 -2.517844 40 1 0 -5.988727 -1.269206 0.918762 41 1 0 -5.088831 -0.202984 -3.151945 42 1 0 -3.686925 2.036023 2.224015 43 1 0 3.095116 -1.209398 3.239903 44 1 0 -2.900635 4.328055 -1.165809 45 1 0 5.137214 -1.017720 2.241085 46 1 0 3.057360 -0.055734 -1.396078 47 1 0 7.264103 -0.319663 1.222209 48 1 0 5.203983 0.638302 -2.437564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545754 4.266736 6.301748 0.000000 5 N 4.998362 3.467995 6.048782 2.944741 0.000000 6 N 2.562173 5.332690 8.687216 3.058254 4.820836 7 N 5.869894 4.596384 6.344621 2.787403 1.350834 8 N 7.094549 4.644065 5.845457 4.734599 2.188148 9 N 9.345253 12.817073 15.677159 9.421742 11.091899 10 C 3.815821 2.888055 5.669544 1.409145 2.451671 11 C 2.840293 3.105570 6.373360 2.395711 3.814237 12 C 3.593765 2.916356 6.358587 2.409020 1.444781 13 C 4.998346 2.372124 4.137907 2.423556 2.826789 14 C 3.952731 4.110533 6.391158 2.829548 4.997043 15 C 1.749196 4.155665 7.834750 2.983085 4.293724 16 C 5.234938 1.353564 3.594927 3.737806 3.330632 17 C 6.233203 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255098 9.944522 4.298707 5.638434 19 C 6.554622 2.338548 2.347869 4.869163 4.354366 20 C 7.394291 4.115347 2.358422 4.140083 4.557800 21 C 5.883947 3.515766 5.730097 4.167414 1.340777 22 C 1.712541 6.013657 10.143841 5.040283 5.810309 23 C 7.505852 3.595327 1.342716 4.996776 4.854572 24 C 3.975753 7.623677 11.078773 5.079775 6.603541 25 C 7.016630 5.125289 6.190754 3.986497 2.087547 26 C 4.702805 8.726238 12.394238 6.453830 7.752862 27 C 4.966828 8.027354 10.984627 4.782680 6.664354 28 C 6.077176 9.994705 13.481691 7.369964 8.773989 29 C 6.285540 9.388267 12.191875 5.953971 7.824887 30 C 6.759531 10.294749 13.392334 7.157872 8.808428 31 C 8.184085 11.681101 14.638913 8.382083 10.048457 32 H 2.797448 2.361094 6.092763 3.311146 4.052534 33 H 3.241746 3.883386 7.410437 2.565854 2.075255 34 H 3.293185 2.292694 6.379929 3.357240 2.058588 35 H 4.400677 4.958853 6.931898 2.533332 5.181088 36 H 4.822412 3.918333 5.456520 3.125504 5.120334 37 H 3.893440 4.632062 7.088372 3.854927 5.911120 38 H 5.145243 4.566425 6.340695 0.976645 2.465661 39 H 6.426919 4.495215 4.501535 2.331751 3.833091 40 H 6.972798 2.577337 2.611558 5.841825 5.044201 41 H 8.347000 5.199734 2.600997 4.762140 5.369355 42 H 5.780655 3.092733 5.749163 4.832922 2.128638 43 H 2.449418 6.824760 11.106477 6.073593 6.613250 44 H 7.958351 6.126002 6.627467 4.578682 3.128731 45 H 4.435366 8.713591 12.651217 6.959363 8.009034 46 H 4.893290 7.393040 10.047436 3.846393 5.986201 47 H 6.780830 10.862109 14.484283 8.413341 9.692273 48 H 7.109436 9.856188 12.292655 6.110770 8.122936 6 7 8 9 10 6 N 0.000000 7 N 5.116966 0.000000 8 N 6.985032 2.255330 0.000000 9 N 7.602955 10.708573 12.824532 0.000000 10 C 3.191118 2.945122 4.383071 10.307864 0.000000 11 C 2.483664 4.439018 5.825765 10.025288 1.556553 12 C 3.571653 2.419602 3.596771 10.384712 1.549791 13 C 4.631376 3.311417 4.125784 11.733293 1.531780 14 C 3.005312 5.365015 6.865212 10.069483 2.546771 15 C 1.297557 4.891398 6.464120 8.861604 2.529176 16 C 5.501058 4.152136 4.297602 12.858753 2.570172 17 C 5.440751 3.592336 4.418376 12.084935 2.544919 18 C 1.375819 5.982473 7.793477 6.859209 4.382315 19 C 6.832177 5.042020 4.744581 14.146499 3.860738 20 C 6.783101 4.579556 4.853645 13.434256 3.840023 21 C 6.065232 2.199277 1.324105 12.360278 3.507256 22 C 2.314948 6.420910 7.942947 7.768041 4.753043 23 C 7.360781 5.196078 4.986800 14.384176 4.326846 24 C 2.448970 6.709114 8.678043 5.391744 5.484659 25 C 6.430827 1.323535 1.353611 11.832515 4.039364 26 C 3.734746 7.909708 9.798996 4.832230 6.781624 27 C 2.827977 6.495334 8.631447 4.832497 5.530224 28 C 4.870161 8.771600 10.742724 3.509812 7.876575 29 C 4.212085 7.515390 9.685205 3.509884 6.823789 30 C 5.063464 8.597866 10.693252 2.592093 7.897519 31 C 6.457866 9.732465 11.845218 1.163531 9.213741 32 H 3.327937 4.925424 5.933480 10.929982 2.141521 33 H 2.999017 2.717508 4.209073 9.417877 2.165549 34 H 4.022425 3.298834 3.917536 11.047819 2.202770 35 H 2.764330 5.292280 7.051381 9.268692 2.819047 36 H 4.039501 5.460162 6.747521 11.021521 2.763134 37 H 3.252208 6.374543 7.830131 10.137907 3.497058 38 H 3.752263 1.945368 4.033810 9.614897 1.929741 39 H 5.198974 3.496368 4.752041 11.357763 2.709138 40 H 7.576607 5.867036 5.273914 15.005166 4.724270 41 H 7.518788 5.168988 5.457165 13.820712 4.711580 42 H 6.402804 3.227060 2.154164 12.972619 3.908196 43 H 3.358825 7.255790 8.682409 7.738194 5.766147 44 H 7.142325 2.102566 2.149661 12.019670 4.873401 45 H 4.093839 8.330771 10.071661 5.636197 7.082030 46 H 2.452246 5.727564 7.916747 5.653464 4.738196 47 H 5.836949 9.732969 11.645740 3.491018 8.861990 48 H 4.845887 7.643957 9.863087 3.491091 7.148427 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060947 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827978 4.486769 17 C 3.560774 3.635429 1.395885 3.611167 4.890499 18 C 3.665163 4.403769 5.861123 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851793 5.829123 20 C 4.740600 4.792197 2.440261 4.674863 6.151836 21 C 4.803711 2.523871 3.402012 5.991542 5.400925 22 C 3.912917 4.503592 6.154383 4.781115 2.437235 23 C 5.074266 5.062726 2.795202 5.183462 6.522002 24 C 4.924504 5.527304 6.982489 5.318030 3.578016 25 C 5.570225 3.465678 4.006429 6.469721 6.135867 26 C 6.153942 6.679938 8.288188 6.583040 4.722112 27 C 5.200572 5.762578 6.971107 5.365775 4.115720 28 C 7.344182 7.806662 9.382507 7.655690 5.970252 29 C 6.562179 7.034702 8.236529 6.632469 5.501239 30 C 7.522263 7.964029 9.362688 7.679844 6.298477 31 C 8.895428 9.286730 10.656452 8.982929 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114117 33 H 2.845095 1.092474 3.455585 4.187906 2.617941 34 H 2.745377 1.088794 2.861092 4.219335 3.076706 35 H 2.163939 4.187557 3.522364 1.090994 2.739770 36 H 2.169375 4.235452 2.686805 1.093193 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225319 2.418202 2.703141 3.785981 3.728876 39 H 3.745763 3.881456 2.131142 3.614356 4.907272 40 H 5.161830 5.049957 3.426965 5.636677 6.479467 41 H 5.623756 5.704730 3.426533 5.379609 7.006922 42 H 4.969327 2.862407 3.711442 6.238345 5.568107 43 H 4.949668 5.363954 7.153196 5.830696 3.498211 44 H 6.419494 4.448425 4.798490 7.183217 6.978390 45 H 6.339640 6.866911 8.569957 6.883327 4.849158 46 H 4.546825 5.147740 6.111158 4.615964 3.708904 47 H 8.285535 8.718625 10.374657 8.627661 6.868260 48 H 7.027461 7.462266 8.476170 6.967895 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620363 6.751628 0.000000 19 C 1.385823 2.786129 7.983465 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439589 4.090597 6.840087 4.147100 4.710100 22 C 6.648417 7.243114 1.373371 8.011243 8.523772 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880777 7.709656 1.467740 9.232258 9.085486 25 C 4.602661 4.080867 7.279425 5.197969 4.728867 26 C 9.106528 9.076494 2.508204 10.473301 10.449353 27 C 8.053265 7.460670 2.478545 9.350372 8.835405 28 C 10.292848 10.057036 3.777478 11.649383 11.439944 29 C 9.369541 8.619356 3.758526 10.646387 9.979761 30 C 10.413983 9.856068 4.267156 11.731383 11.230698 31 C 11.753564 11.064909 5.695691 13.054032 12.426614 32 H 2.755104 3.856806 4.315358 3.989102 4.830075 33 H 4.123331 4.468720 3.612493 5.446813 5.718654 34 H 2.909209 4.161337 4.713265 4.189206 5.156160 35 H 4.551100 3.809528 4.075132 5.572802 4.968542 36 H 3.362505 2.986334 5.339821 4.149289 3.837072 37 H 4.553007 4.616686 4.323599 5.522061 5.572669 38 H 3.982395 2.866323 4.858346 5.029645 4.178772 39 H 3.355127 1.084346 6.524279 3.870423 2.149203 40 H 2.154292 3.869938 8.651455 1.083857 3.414789 41 H 3.846526 2.167050 8.857334 3.404480 1.084606 42 H 3.347727 4.591201 7.109590 3.980442 5.090121 43 H 7.567209 8.278967 2.219677 8.921791 9.548363 44 H 5.483430 4.605839 7.994868 5.958159 5.140194 45 H 9.245729 9.484183 2.740927 10.617959 10.833675 46 H 7.274383 6.487864 2.665989 8.525298 7.850747 47 H 11.234234 11.094223 4.655314 12.600593 12.476504 48 H 9.696812 8.688759 4.628170 10.915088 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711896 8.834997 0.000000 24 C 7.859884 2.536360 9.745295 0.000000 25 C 2.089800 7.649706 5.229699 8.000066 0.000000 26 C 8.956147 3.029971 11.059050 1.403609 9.169459 27 C 7.982676 3.768178 9.669792 1.403615 7.768140 28 C 10.003100 4.411596 12.148170 2.425137 10.004574 29 C 9.138484 4.951269 10.892313 2.425992 8.732545 30 C 10.088141 5.212569 12.075767 2.799652 9.808529 31 C 11.323445 6.617428 13.335112 4.228213 10.894338 32 H 4.797793 4.233791 4.856988 5.688929 5.924572 33 H 3.247335 3.775206 6.101400 4.630861 3.889930 34 H 2.645798 4.497219 5.139894 5.981274 4.132591 35 H 6.304750 4.871471 5.719502 4.864055 6.452101 36 H 5.961848 5.803189 4.323042 6.375252 6.415450 37 H 6.876159 4.697789 5.948932 5.370476 7.496868 38 H 3.671179 5.579701 5.076067 5.536362 3.129335 39 H 4.554652 7.206489 3.375042 7.309912 4.103673 40 H 4.637379 8.530622 2.164082 9.965334 5.932470 41 H 5.520211 9.390015 2.146713 9.746084 5.204380 42 H 1.080769 6.922277 4.803383 8.247401 3.149698 43 H 7.584220 1.081200 9.807877 2.945857 8.443375 44 H 3.135141 8.478652 5.778262 8.578721 1.081214 45 H 9.135260 2.738690 11.322552 2.164547 9.573068 46 H 7.324545 4.028947 8.748522 2.148134 7.000782 47 H 10.886029 5.076699 13.148449 3.409854 10.946966 48 H 9.440711 5.892826 11.027253 3.411061 8.805898 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076458 7.512715 8.386275 33 H 5.731526 4.910481 6.825345 6.149703 7.007696 34 H 7.024377 6.427531 8.244143 7.740375 8.562618 35 H 6.187670 4.660773 7.125539 5.841401 6.979684 36 H 7.661089 6.340307 8.715451 7.574331 8.680302 37 H 6.510416 5.573917 7.606957 6.818185 7.743874 38 H 6.874748 5.163496 7.721815 6.239469 7.448167 39 H 8.704011 6.881461 9.575355 7.946202 9.241390 40 H 11.149881 10.190482 12.375360 11.514540 12.545499 41 H 11.133040 9.363881 12.047862 10.426336 11.729280 42 H 9.279004 8.530599 10.407898 9.744360 10.622024 43 H 2.927629 4.311122 4.259504 5.312223 5.292653 44 H 9.750788 8.196435 10.477614 9.042342 10.155596 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322540 3.301126 0.000000 34 H 9.925547 2.578089 1.778482 0.000000 35 H 8.218951 3.061666 4.289296 4.727585 0.000000 36 H 9.955214 2.501238 4.743042 4.520136 1.775669 37 H 9.049753 2.483911 4.905942 4.855760 1.774303 38 H 8.613325 4.033232 2.566557 3.473929 3.486810 39 H 10.381137 4.310101 4.507688 4.621379 3.490814 40 H 13.895141 4.521076 6.126002 4.662599 6.452916 41 H 12.859398 5.808302 6.570003 6.159628 5.525940 42 H 11.905157 4.726807 3.641126 2.544267 6.711853 43 H 6.626685 5.172363 4.590712 5.262715 5.934187 44 H 11.147073 6.857675 4.779880 5.184206 7.047453 45 H 4.583095 6.842690 5.943362 7.047387 6.647476 46 H 4.597680 5.562937 4.412174 5.915217 3.817485 47 H 2.673675 8.957271 7.720336 9.090133 8.141644 48 H 2.673386 8.041530 6.636276 8.266494 6.066386 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983290 4.821818 0.000000 39 H 3.133474 4.671952 2.394813 0.000000 40 H 4.961532 6.181014 6.006831 4.954202 0.000000 41 H 4.504960 6.274169 4.731746 2.501129 4.303173 42 H 6.195807 7.016037 4.496753 5.225023 4.233972 43 H 6.849208 5.674938 6.556682 8.261198 9.375899 44 H 7.091621 8.242645 3.648090 4.460371 6.723919 45 H 7.970085 6.712320 7.409549 9.223196 11.207067 46 H 5.513636 4.974557 4.242442 5.853891 9.416086 47 H 9.700358 8.515569 8.757391 10.637764 13.290267 48 H 7.821839 7.237793 6.324300 7.910282 11.839775 41 42 43 44 45 41 H 0.000000 42 H 5.989945 0.000000 43 H 10.432909 7.586888 0.000000 44 H 5.409552 4.166841 9.274843 0.000000 45 H 11.589675 9.337615 2.281346 10.236760 0.000000 46 H 8.334577 7.935105 4.777519 7.400563 4.298856 47 H 13.105030 11.246238 4.716266 11.429164 2.459481 48 H 10.351817 10.135689 6.332058 8.995358 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934835186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392238934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2570. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3021 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2570. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2811 2471. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001353 -0.000001726 -0.000001279 2 9 0.000000916 -0.000001187 0.000001026 3 9 -0.000000680 0.000000896 0.000002653 4 8 -0.000000592 0.000000872 0.000000707 5 7 0.000000259 -0.000000366 0.000002195 6 7 0.000000011 -0.000000286 -0.000001408 7 7 -0.000000179 0.000000153 0.000002703 8 7 0.000000083 -0.000000586 0.000004059 9 7 -0.000000744 0.000001206 -0.000003384 10 6 -0.000000142 0.000000140 0.000000468 11 6 0.000000200 -0.000000344 -0.000000562 12 6 0.000000394 -0.000000804 0.000001139 13 6 -0.000000222 0.000000230 0.000001339 14 6 -0.000000380 0.000000673 -0.000001212 15 6 0.000000464 -0.000000522 -0.000001375 16 6 0.000000388 -0.000000292 0.000001150 17 6 -0.000000757 0.000001121 0.000001549 18 6 0.000000679 -0.000000599 -0.000001751 19 6 0.000000000 -0.000000176 0.000001768 20 6 -0.000000921 0.000001354 0.000001943 21 6 0.000000615 -0.000000862 0.000003263 22 6 0.000001071 -0.000001567 -0.000001950 23 6 -0.000000580 0.000000615 0.000002310 24 6 0.000000119 -0.000000326 -0.000002236 25 6 0.000000113 0.000000135 0.000003638 26 6 0.000000558 -0.000000746 -0.000002786 27 6 -0.000000330 0.000000514 -0.000001761 28 6 0.000000428 -0.000000218 -0.000003451 29 6 -0.000000429 0.000000977 -0.000002168 30 6 -0.000000227 0.000000443 -0.000002714 31 6 -0.000000866 0.000000845 -0.000003025 32 1 0.000000489 -0.000000742 -0.000000570 33 1 0.000000573 -0.000000823 0.000000847 34 1 0.000000974 -0.000001305 0.000001143 35 1 -0.000000757 0.000001040 -0.000001303 36 1 -0.000000596 0.000000828 -0.000000910 37 1 -0.000000206 0.000000322 -0.000002086 38 1 -0.000000572 0.000000775 0.000001254 39 1 -0.000001203 0.000001622 0.000001300 40 1 0.000000461 -0.000000676 0.000001971 41 1 -0.000001443 0.000002001 0.000002285 42 1 0.000001029 -0.000001576 0.000003105 43 1 0.000001500 -0.000002120 -0.000002183 44 1 -0.000000602 0.000000731 0.000004226 45 1 0.000001059 -0.000001410 -0.000002999 46 1 -0.000000693 0.000000909 -0.000001445 47 1 0.000000517 -0.000000726 -0.000003576 48 1 -0.000001131 0.000001583 -0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001456 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 0.000000062 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 2.50D-11 DEPred=-3.46D-12 R=-7.24D+00 Trust test=-7.24D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.28666434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17780 0.82220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 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-0.00000 0.00000 -0.00162 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 -0.00000 0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 0.00000 -0.00000 0.02247 D103 0.00784 0.00000 -0.00000 0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 -0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 -0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 -0.00000 -0.00000 -0.00226 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=-2.354455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633120 2.627137 2 9 0 -3.562616 -1.017885 1.751501 3 9 0 -6.953655 -0.906179 -1.480702 4 8 0 -0.769904 0.275557 -1.203629 5 7 0 -2.138746 1.986179 0.763995 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855256 2.696685 -0.349363 8 7 0 -3.726385 3.486128 0.631540 9 7 0 8.613570 0.928096 -1.745833 10 6 0 -1.497814 -0.216164 -0.101790 11 6 0 -0.873093 -1.582563 0.305070 12 6 0 -1.381774 0.793727 1.068042 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802278 -2.536245 -0.888870 15 6 0 0.489298 -1.406003 0.914281 16 6 0 -3.934333 -0.803306 0.467789 17 6 0 -3.417790 -0.208297 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274496 -0.973795 0.158915 20 6 0 -4.752357 -0.368209 -2.134179 21 6 0 -3.260874 2.458876 1.325303 22 6 0 2.411825 -1.233728 2.402342 23 6 0 -5.660372 -0.748565 -1.155947 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836147 3.584628 -0.383368 26 6 0 5.139553 -0.645126 1.221763 27 6 0 3.982848 -0.109153 -0.832839 28 6 0 6.342448 -0.258825 0.652501 29 6 0 5.180363 0.278308 -1.413943 30 6 0 6.367813 0.206434 -0.671251 31 6 0 7.605534 0.604000 -1.263515 32 1 0 -1.531104 -2.008902 1.069147 33 1 0 -0.331254 1.063730 1.198446 34 1 0 -1.765293 0.383512 2.000838 35 1 0 -0.133751 -2.135241 -1.652110 36 1 0 -1.794007 -2.674815 -1.327440 37 1 0 -0.424511 -3.511288 -0.570397 38 1 0 -0.985364 1.225223 -1.278097 39 1 0 -2.686365 0.082961 -2.517841 40 1 0 -5.988726 -1.269225 0.918745 41 1 0 -5.088820 -0.202971 -3.151951 42 1 0 -3.686952 2.035998 2.224020 43 1 0 3.095116 -1.209377 3.239905 44 1 0 -2.900656 4.328060 -1.165782 45 1 0 5.137211 -1.017663 2.241103 46 1 0 3.057374 -0.055790 -1.396100 47 1 0 7.264102 -0.319626 1.222219 48 1 0 5.204001 0.638226 -2.437593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545744 4.266735 6.301749 0.000000 5 N 4.998349 3.467992 6.048781 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820850 7 N 5.869880 4.596383 6.344622 2.787404 1.350834 8 N 7.094538 4.644057 5.845443 4.734595 2.188148 9 N 9.345254 12.817086 15.677160 9.421751 11.091937 10 C 3.815814 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593753 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952737 4.110529 6.391152 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983082 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255104 9.944523 4.298704 5.638445 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883937 3.515759 5.730086 4.167410 1.340777 22 C 1.712540 6.013661 10.143842 5.040275 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623686 11.078773 5.079776 6.603561 25 C 7.016616 5.125285 6.190748 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453826 7.752867 27 C 4.966829 8.027367 10.984628 4.782692 6.664398 28 C 6.077176 9.994712 13.481691 7.369963 8.774003 29 C 6.285541 9.388281 12.191876 5.953983 7.824934 30 C 6.759532 10.294761 13.392335 7.157878 8.808460 31 C 8.184086 11.681113 14.638914 8.382090 10.048493 32 H 2.797449 2.361093 6.092765 3.311147 4.052532 33 H 3.241731 3.883386 7.410436 2.565852 2.075255 34 H 3.293175 2.292695 6.379931 3.357240 2.058589 35 H 4.400683 4.958848 6.931888 2.533333 5.181088 36 H 4.822417 3.918325 5.456512 3.125509 5.120332 37 H 3.893451 4.632059 7.088368 3.854929 5.911120 38 H 5.145230 4.566424 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780647 3.092723 5.749149 4.832918 2.128638 43 H 2.449417 6.824764 11.106478 6.073583 6.613245 44 H 7.958337 6.125999 6.627461 4.578680 3.128731 45 H 4.435366 8.713593 12.651218 6.959355 8.009024 46 H 4.893291 7.393056 10.047438 3.846414 5.986260 47 H 6.780830 10.862114 14.484283 8.413338 9.692278 48 H 7.109437 9.856205 12.292657 6.110789 8.122996 6 7 8 9 10 6 N 0.000000 7 N 5.116978 0.000000 8 N 6.985045 2.255330 0.000000 9 N 7.602955 10.708612 12.824583 0.000000 10 C 3.191124 2.945122 4.383066 10.307875 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571667 2.419602 3.596771 10.384741 1.549791 13 C 4.631379 3.311417 4.125774 11.733300 1.531780 14 C 3.005307 5.365016 6.865205 10.069471 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152136 4.297593 12.858762 2.570172 17 C 5.440751 3.592336 4.418364 12.084938 2.544919 18 C 1.375819 5.982480 7.793489 6.859209 4.382317 19 C 6.832179 5.042020 4.744569 14.146506 3.860738 20 C 6.783100 4.579556 4.853631 13.434256 3.840023 21 C 6.065247 2.199277 1.324105 12.360323 3.507252 22 C 2.314948 6.420904 7.942947 7.768042 4.753040 23 C 7.360782 5.196078 4.986787 14.384179 4.326846 24 C 2.448970 6.709130 8.678066 5.391744 5.484664 25 C 6.430839 1.323535 1.353612 11.832561 4.039361 26 C 3.734748 7.909709 9.799004 4.832230 6.781625 27 C 2.827974 6.495378 8.631496 4.832498 5.530238 28 C 4.870162 8.771610 10.742743 3.509812 7.876578 29 C 4.212083 7.515438 9.685260 3.509885 6.823803 30 C 5.063464 8.597897 10.693292 2.592093 7.897529 31 C 6.457866 9.732500 11.845264 1.163531 9.213752 32 H 3.327937 4.925424 5.933474 10.929981 2.141521 33 H 2.999035 2.717505 4.209074 9.417911 2.165549 34 H 4.022438 3.298834 3.917536 11.047847 2.202771 35 H 2.764327 5.292281 7.051374 9.268681 2.819046 36 H 4.039498 5.460164 6.747511 11.021510 2.763135 37 H 3.252198 6.374544 7.830125 10.137884 3.497058 38 H 3.752268 1.945369 4.033808 9.614915 1.929741 39 H 5.198974 3.496368 4.752030 11.357763 2.709138 40 H 7.576610 5.867036 5.273903 15.005174 4.724270 41 H 7.518786 5.168988 5.457150 13.820709 4.711580 42 H 6.402818 3.227060 2.154165 12.972665 3.908190 43 H 3.358825 7.255781 8.682408 7.738198 5.766143 44 H 7.142337 2.102566 2.149661 12.019718 4.873399 45 H 4.093842 8.330756 10.071652 5.636196 7.082027 46 H 2.452242 5.727627 7.916811 5.653465 4.738216 47 H 5.836951 9.732970 11.645749 3.491018 8.861991 48 H 4.845884 7.644021 9.863159 3.491092 7.148445 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402003 5.991536 5.400927 22 C 3.912917 4.503590 6.154382 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527320 6.982492 5.318025 3.578016 25 C 5.570224 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679943 8.288188 6.583043 4.722114 27 C 5.200570 5.762613 6.971116 5.365757 4.115719 28 C 7.344183 7.806673 9.382509 7.655690 5.970253 29 C 6.562177 7.034738 8.236538 6.632450 5.501238 30 C 7.522262 7.964054 9.362693 7.679834 6.298477 31 C 8.895428 9.286757 10.656459 8.982917 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076710 35 H 2.163939 4.187558 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711432 6.238336 5.568110 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339645 6.866904 8.569955 6.883339 4.849162 46 H 4.546821 5.147787 6.111170 4.615935 3.708901 47 H 8.285537 8.718630 10.374657 8.627664 6.868262 48 H 7.027458 7.462311 8.476182 6.967869 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090588 6.840100 4.147091 4.710090 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880782 7.709656 1.467740 9.232262 9.085485 25 C 4.602656 4.080861 7.279433 5.197964 4.728860 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053274 7.460674 2.478545 9.350379 8.835406 28 C 10.292853 10.057035 3.777479 11.649386 11.439942 29 C 9.369551 8.619359 3.758526 10.646394 9.979762 30 C 10.413991 9.856069 4.267157 11.731388 11.230697 31 C 11.753572 11.064911 5.695692 13.054038 12.426614 32 H 2.755105 3.856809 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612505 5.446813 5.718653 34 H 2.909211 4.161338 4.713275 4.189208 5.156161 35 H 4.551093 3.809521 4.075132 5.572794 4.968533 36 H 3.362497 2.986333 5.339819 4.149280 3.837068 37 H 4.553004 4.616685 4.323594 5.522057 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347714 4.591190 7.109605 3.980428 5.090108 43 H 7.567211 8.278963 2.219678 8.921794 9.548361 44 H 5.483426 4.605833 7.994875 5.958154 5.140188 45 H 9.245729 9.484180 2.740928 10.617960 10.833672 46 H 7.274395 6.487870 2.665989 8.525307 7.850750 47 H 11.234236 11.094220 4.655314 12.600595 12.476501 48 H 9.696824 8.688765 4.628169 10.915097 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859906 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229693 8.000085 0.000000 26 C 8.956156 3.029971 11.059050 1.403609 9.169463 27 C 7.982722 3.768180 9.669795 1.403615 7.768187 28 C 10.003118 4.411596 12.148170 2.425137 10.004588 29 C 9.138535 4.951271 10.892317 2.425992 8.732598 30 C 10.088178 5.212570 12.075769 2.799652 9.808565 31 C 11.323488 6.617429 13.335115 4.228213 10.894380 32 H 4.797788 4.233791 4.856990 5.688928 5.924569 33 H 3.247337 3.775204 6.101400 4.630882 3.889929 34 H 2.645798 4.497219 5.139896 5.981290 4.132591 35 H 6.304745 4.871475 5.719493 4.864051 6.452097 36 H 5.961839 5.803191 4.323035 6.375248 6.415446 37 H 6.876154 4.697793 5.948928 5.370465 7.496865 38 H 3.671177 5.579692 5.076068 5.536368 3.129334 39 H 4.554644 7.206484 3.375042 7.309910 4.103667 40 H 4.637370 8.530626 2.164082 9.965339 5.932465 41 H 5.520201 9.390011 2.146713 9.746081 5.204373 42 H 1.080769 6.922282 4.803369 8.247425 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478646 5.778257 8.578739 1.081214 45 H 9.135254 2.738689 11.322552 2.164548 9.573055 46 H 7.324605 4.028949 8.748526 2.148134 7.000847 47 H 10.886039 5.076699 13.148449 3.409854 10.946970 48 H 9.440776 5.892829 11.027257 3.411061 8.805969 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731533 4.910524 6.825358 6.149747 7.007726 34 H 7.024383 6.427563 8.244154 7.740409 8.562641 35 H 6.187675 4.660753 7.125540 5.841382 6.979675 36 H 7.661092 6.340292 8.715451 7.574315 8.680293 37 H 6.510418 5.573887 7.606953 6.818153 7.743856 38 H 6.874745 5.163520 7.721816 6.239494 7.448181 39 H 8.704007 6.881463 9.575351 7.946204 9.241389 40 H 11.149884 10.190490 12.375365 11.514549 12.545506 41 H 11.133037 9.363880 12.047858 10.426333 11.729277 42 H 9.279016 8.530644 10.407918 9.744410 10.622062 43 H 2.927627 4.311126 4.259504 5.312228 5.292657 44 H 9.750790 8.196483 10.477626 9.042397 10.155633 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322572 3.301125 0.000000 34 H 9.925574 2.578088 1.778482 0.000000 35 H 8.218941 3.061666 4.289300 4.727586 0.000000 36 H 9.955204 2.501238 4.743044 4.520135 1.775669 37 H 9.049732 2.483912 4.905945 4.855760 1.774302 38 H 8.613342 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310105 4.507687 4.621380 3.490809 40 H 13.895148 4.521077 6.126002 4.662601 6.452908 41 H 12.859395 5.808305 6.570002 6.159629 5.525930 42 H 11.905199 4.726799 3.641129 2.544267 6.711845 43 H 6.626689 5.172364 4.590706 5.262714 5.934191 44 H 11.147116 6.857672 4.779879 5.184206 7.047449 45 H 4.583095 6.842694 5.943353 7.047381 6.647491 46 H 4.597680 5.562933 4.412232 5.915259 3.817452 47 H 2.673675 8.957273 7.720342 9.090139 8.141650 48 H 2.673386 8.041527 6.636330 8.266535 6.066358 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671953 2.394814 0.000000 40 H 4.961522 6.181009 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501129 4.303173 42 H 6.195794 7.016029 4.496750 5.225014 4.233958 43 H 6.849210 5.674943 6.556672 8.261192 9.375903 44 H 7.091619 8.242642 3.648089 4.460364 6.723914 45 H 7.970097 6.712336 7.409537 9.223192 11.207069 46 H 5.513611 4.974513 4.242482 5.853896 9.416096 47 H 9.700362 8.515572 8.757387 10.637759 13.290271 48 H 7.821815 7.237751 6.324336 7.910286 11.839785 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432905 7.586892 0.000000 44 H 5.409544 4.166842 9.274835 0.000000 45 H 11.589671 9.337612 2.281340 10.236744 0.000000 46 H 8.334576 7.935161 4.777523 7.400629 4.298856 47 H 13.105025 11.246251 4.716265 11.429167 2.459481 48 H 10.351816 10.135751 6.332063 8.995434 4.963529 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933731790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391135186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2446 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2446 932. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001241 -0.000001730 -0.000001426 2 9 0.000000843 -0.000001195 0.000001008 3 9 -0.000000655 0.000000887 0.000002681 4 8 -0.000000558 0.000000779 0.000000570 5 7 0.000000434 -0.000000579 0.000002272 6 7 0.000000142 -0.000000165 -0.000001376 7 7 -0.000000218 0.000000203 0.000002660 8 7 0.000000288 -0.000000412 0.000003972 9 7 -0.000000794 0.000001229 -0.000003383 10 6 0.000000004 0.000000045 0.000000577 11 6 0.000000197 -0.000000213 -0.000000563 12 6 0.000000485 -0.000000728 0.000001183 13 6 -0.000000170 0.000000272 0.000001149 14 6 -0.000000375 0.000000555 -0.000001258 15 6 0.000000414 -0.000000618 -0.000001119 16 6 0.000000222 -0.000000381 0.000001412 17 6 -0.000000865 0.000001115 0.000001418 18 6 0.000000556 -0.000000690 -0.000001822 19 6 0.000000073 -0.000000170 0.000001833 20 6 -0.000000987 0.000001329 0.000002019 21 6 0.000000574 -0.000000887 0.000003170 22 6 0.000001157 -0.000001555 -0.000001944 23 6 -0.000000514 0.000000697 0.000002130 24 6 0.000000228 -0.000000302 -0.000002191 25 6 -0.000000225 0.000000184 0.000003749 26 6 0.000000573 -0.000000765 -0.000002807 27 6 -0.000000371 0.000000569 -0.000001870 28 6 0.000000316 -0.000000392 -0.000003070 29 6 -0.000000691 0.000000969 -0.000002215 30 6 -0.000000300 0.000000487 -0.000002792 31 6 -0.000000589 0.000000885 -0.000003120 32 1 0.000000517 -0.000000730 -0.000000579 33 1 0.000000556 -0.000000805 0.000000876 34 1 0.000000931 -0.000001351 0.000001116 35 1 -0.000000735 0.000001068 -0.000001315 36 1 -0.000000592 0.000000836 -0.000000896 37 1 -0.000000220 0.000000354 -0.000002075 38 1 -0.000000599 0.000000806 0.000001293 39 1 -0.000001157 0.000001608 0.000001336 40 1 0.000000450 -0.000000676 0.000001989 41 1 -0.000001448 0.000001996 0.000002281 42 1 0.000001012 -0.000001531 0.000003118 43 1 0.000001530 -0.000002106 -0.000002203 44 1 -0.000000573 0.000000704 0.000004228 45 1 0.000001067 -0.000001432 -0.000003035 46 1 -0.000000633 0.000000935 -0.000001431 47 1 0.000000582 -0.000000742 -0.000003573 48 1 -0.000001124 0.000001640 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000014 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= -4.37D-11 DEPred=-2.35D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.45009175D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84828 0.15172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 -0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 -0.00000 0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 0.00000 1.90091 A11 1.93595 0.00000 -0.00000 0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 0.00000 1.85777 A18 1.92589 0.00000 -0.00000 0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 0.00000 -0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 0.00000 2.14232 A28 2.10620 0.00000 -0.00000 0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 0.00000 2.03461 A30 1.92329 0.00000 -0.00000 0.00000 -0.00000 1.92329 A31 1.92853 0.00000 -0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 0.00000 2.12106 A38 2.17841 0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 0.00000 2.13214 A43 2.05809 -0.00000 -0.00000 0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 -0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 -0.00000 0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 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A73 2.07374 0.00000 0.00000 -0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 0.00000 2.10086 A75 2.08933 -0.00000 -0.00000 0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 -0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 -0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 0.00000 2.09581 A82 2.09323 0.00000 -0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 0.00000 -0.00000 0.00000 -0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 0.00000 3.14162 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 -0.00000 0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 -0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 -0.00000 -0.00000 -0.00000 3.12621 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.951137D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633125 2.627137 2 9 0 -3.562615 -1.017883 1.751503 3 9 0 -6.953656 -0.906176 -1.480698 4 8 0 -0.769904 0.275553 -1.203631 5 7 0 -2.138742 1.986178 0.763992 6 7 0 1.556314 -1.068447 0.257635 7 7 0 -1.855253 2.696683 -0.349367 8 7 0 -3.726379 3.486131 0.631537 9 7 0 8.613567 0.928106 -1.745829 10 6 0 -1.497813 -0.216166 -0.101791 11 6 0 -0.873094 -1.582565 0.305070 12 6 0 -1.381772 0.793726 1.068040 13 6 0 -2.971743 -0.418642 -0.466323 14 6 0 -0.802280 -2.536249 -0.888869 15 6 0 0.489297 -1.406005 0.914281 16 6 0 -3.934333 -0.803305 0.467790 17 6 0 -3.417791 -0.208299 -1.772192 18 6 0 2.655889 -0.964239 1.077972 19 6 0 -5.274496 -0.973792 0.158917 20 6 0 -4.752359 -0.368209 -2.134178 21 6 0 -3.260869 2.458879 1.325301 22 6 0 2.411824 -1.233732 2.402342 23 6 0 -5.660373 -0.748563 -1.155945 24 6 0 3.943021 -0.572129 0.491624 25 6 0 -2.836142 3.584628 -0.383372 26 6 0 5.139553 -0.645129 1.221762 27 6 0 3.982845 -0.109148 -0.832837 28 6 0 6.342447 -0.258826 0.652501 29 6 0 5.180360 0.278315 -1.413940 30 6 0 6.367811 0.206439 -0.671250 31 6 0 7.605531 0.604008 -1.263512 32 1 0 -1.531105 -2.008903 1.069148 33 1 0 -0.331252 1.063728 1.198443 34 1 0 -1.765291 0.383512 2.000836 35 1 0 -0.133752 -2.135246 -1.652110 36 1 0 -1.794009 -2.674817 -1.327440 37 1 0 -0.424514 -3.511291 -0.570396 38 1 0 -0.985363 1.225220 -1.278100 39 1 0 -2.686366 0.082958 -2.517841 40 1 0 -5.988726 -1.269221 0.918748 41 1 0 -5.088822 -0.202972 -3.151950 42 1 0 -3.686947 2.036002 2.224019 43 1 0 3.095116 -1.209381 3.239905 44 1 0 -2.900650 4.328059 -1.165787 45 1 0 5.137211 -1.017670 2.241101 46 1 0 3.057371 -0.055783 -1.396096 47 1 0 7.264102 -0.319629 1.222218 48 1 0 5.203997 0.638238 -2.437588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545745 4.266735 6.301749 0.000000 5 N 4.998351 3.467993 6.048781 2.944740 0.000000 6 N 2.562173 5.332694 8.687216 3.058255 4.820847 7 N 5.869882 4.596383 6.344622 2.787403 1.350834 8 N 7.094540 4.644059 5.845445 4.734595 2.188148 9 N 9.345254 12.817083 15.677159 9.421748 11.091928 10 C 3.815815 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593755 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952736 4.110529 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255103 9.944522 4.298704 5.638442 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883939 3.515761 5.730088 4.167411 1.340777 22 C 1.712540 6.013660 10.143841 5.040276 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623684 11.078773 5.079775 6.603556 25 C 7.016618 5.125286 6.190749 3.986494 2.087547 26 C 4.702805 8.726241 12.394238 6.453826 7.752864 27 C 4.966828 8.027364 10.984628 4.782689 6.664389 28 C 6.077176 9.994710 13.481690 7.369962 8.773998 29 C 6.285541 9.388278 12.191875 5.953980 7.824924 30 C 6.759532 10.294758 13.392334 7.157876 8.808452 31 C 8.184086 11.681110 14.638913 8.382088 10.048484 32 H 2.797449 2.361093 6.092765 3.311147 4.052532 33 H 3.241733 3.883386 7.410436 2.565852 2.075255 34 H 3.293177 2.292695 6.379930 3.357240 2.058589 35 H 4.400681 4.958848 6.931889 2.533333 5.181088 36 H 4.822416 3.918326 5.456513 3.125508 5.120333 37 H 3.893449 4.632059 7.088369 3.854928 5.911120 38 H 5.145232 4.566424 6.340696 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762141 5.369353 42 H 5.780649 3.092725 5.749151 4.832919 2.128638 43 H 2.449417 6.824763 11.106478 6.073584 6.613245 44 H 7.958339 6.125999 6.627461 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959355 8.009023 46 H 4.893291 7.393053 10.047437 3.846409 5.986249 47 H 6.780830 10.862112 14.484282 8.413337 9.692274 48 H 7.109437 9.856201 12.292656 6.110785 8.122984 6 7 8 9 10 6 N 0.000000 7 N 5.116975 0.000000 8 N 6.985042 2.255330 0.000000 9 N 7.602955 10.708602 12.824571 0.000000 10 C 3.191122 2.945122 4.383067 10.307872 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571664 2.419602 3.596771 10.384735 1.549791 13 C 4.631378 3.311416 4.125775 11.733298 1.531780 14 C 3.005308 5.365015 6.865206 10.069474 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501060 4.152136 4.297594 12.858759 2.570172 17 C 5.440751 3.592335 4.418365 12.084936 2.544919 18 C 1.375819 5.982478 7.793487 6.859209 4.382316 19 C 6.832179 5.042020 4.744571 14.146504 3.860738 20 C 6.783100 4.579556 4.853633 13.434255 3.840023 21 C 6.065244 2.199277 1.324105 12.360313 3.507252 22 C 2.314948 6.420904 7.942946 7.768042 4.753040 23 C 7.360781 5.196078 4.986789 14.384177 4.326846 24 C 2.448970 6.709126 8.678060 5.391744 5.484663 25 C 6.430836 1.323535 1.353612 11.832549 4.039361 26 C 3.734748 7.909706 9.799001 4.832229 6.781624 27 C 2.827975 6.495369 8.631486 4.832498 5.530235 28 C 4.870162 8.771605 10.742737 3.509812 7.876577 29 C 4.212083 7.515428 9.685249 3.509885 6.823800 30 C 5.063464 8.597889 10.693283 2.592093 7.897526 31 C 6.457866 9.732491 11.845253 1.163531 9.213749 32 H 3.327937 4.925423 5.933475 10.929981 2.141521 33 H 2.999031 2.717506 4.209074 9.417904 2.165549 34 H 4.022436 3.298834 3.917536 11.047840 2.202771 35 H 2.764328 5.292281 7.051375 9.268684 2.819046 36 H 4.039499 5.460164 6.747512 11.021513 2.763135 37 H 3.252200 6.374544 7.830126 10.137890 3.497058 38 H 3.752267 1.945368 4.033808 9.614910 1.929741 39 H 5.198974 3.496367 4.752031 11.357762 2.709138 40 H 7.576609 5.867036 5.273905 15.005172 4.724270 41 H 7.518786 5.168988 5.457152 13.820708 4.711580 42 H 6.402816 3.227060 2.154165 12.972655 3.908191 43 H 3.358825 7.255781 8.682408 7.738197 5.766143 44 H 7.142333 2.102566 2.149661 12.019706 4.873399 45 H 4.093842 8.330756 10.071651 5.636196 7.082027 46 H 2.452242 5.727616 7.916799 5.653465 4.738212 47 H 5.836951 9.732967 11.645745 3.491018 8.861990 48 H 4.845885 7.644009 9.863145 3.491092 7.148442 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665164 4.403776 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829124 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400927 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527316 6.982491 5.318026 3.578016 25 C 5.570224 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679941 8.288187 6.583044 4.722113 27 C 5.200570 5.762606 6.971113 5.365760 4.115719 28 C 7.344183 7.806670 9.382508 7.655691 5.970253 29 C 6.562177 7.034731 8.236535 6.632454 5.501238 30 C 7.522262 7.964048 9.362692 7.679837 6.298477 31 C 8.895428 9.286751 10.656457 8.982920 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187908 2.617944 34 H 2.745378 1.088794 2.861093 4.219335 3.076709 35 H 2.163940 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614357 4.907271 40 H 5.161829 5.049957 3.426965 5.636672 6.479468 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711433 6.238338 5.568109 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339644 6.866904 8.569955 6.883338 4.849161 46 H 4.546821 5.147778 6.111168 4.615939 3.708902 47 H 8.285536 8.718627 10.374657 8.627665 6.868262 48 H 7.027458 7.462302 8.476179 6.967873 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090589 6.840097 4.147092 4.710091 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602657 4.080861 7.279431 5.197965 4.728861 26 C 9.106530 9.076492 2.508205 10.473302 10.449350 27 C 8.053272 7.460672 2.478545 9.350377 8.835405 28 C 10.292851 10.057034 3.777479 11.649385 11.439941 29 C 9.369548 8.619358 3.758526 10.646392 9.979761 30 C 10.413989 9.856068 4.267157 11.731387 11.230697 31 C 11.753570 11.064910 5.695692 13.054036 12.426613 32 H 2.755105 3.856808 4.315359 3.989104 4.830077 33 H 4.123331 4.468719 3.612502 5.446813 5.718653 34 H 2.909211 4.161338 4.713273 4.189207 5.156161 35 H 4.551094 3.809522 4.075132 5.572795 4.968535 36 H 3.362498 2.986333 5.339820 4.149281 3.837069 37 H 4.553004 4.616685 4.323596 5.522058 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347716 4.591191 7.109602 3.980430 5.090109 43 H 7.567210 8.278964 2.219678 8.921793 9.548361 44 H 5.483426 4.605833 7.994873 5.958155 5.140188 45 H 9.245729 9.484180 2.740928 10.617959 10.833672 46 H 7.274393 6.487868 2.665989 8.525305 7.850749 47 H 11.234235 11.094220 4.655314 12.600594 12.476501 48 H 9.696821 8.688763 4.628169 10.915095 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711888 8.834997 0.000000 24 C 7.859901 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229694 8.000080 0.000000 26 C 8.956153 3.029971 11.059050 1.403609 9.169460 27 C 7.982713 3.768180 9.669794 1.403615 7.768177 28 C 10.003113 4.411596 12.148169 2.425137 10.004582 29 C 9.138525 4.951271 10.892315 2.425992 8.732587 30 C 10.088170 5.212570 12.075768 2.799652 9.808556 31 C 11.323478 6.617429 13.335113 4.228213 10.894369 32 H 4.797788 4.233791 4.856990 5.688929 5.924569 33 H 3.247337 3.775203 6.101400 4.630877 3.889929 34 H 2.645799 4.497219 5.139896 5.981287 4.132591 35 H 6.304746 4.871474 5.719494 4.864052 6.452097 36 H 5.961841 5.803191 4.323036 6.375249 6.415446 37 H 6.876155 4.697793 5.948929 5.370468 7.496865 38 H 3.671177 5.579693 5.076068 5.536366 3.129333 39 H 4.554645 7.206484 3.375042 7.309910 4.103667 40 H 4.637372 8.530625 2.164082 9.965338 5.932466 41 H 5.520202 9.390012 2.146713 9.746081 5.204373 42 H 1.080769 6.922281 4.803371 8.247420 3.149698 43 H 7.584220 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478647 5.778257 8.578734 1.081214 45 H 9.135253 2.738689 11.322552 2.164548 9.573054 46 H 7.324595 4.028949 8.748525 2.148134 7.000835 47 H 10.886034 5.076699 13.148448 3.409854 10.946966 48 H 9.440764 5.892828 11.027256 3.411061 8.805955 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731530 4.910516 6.825354 6.149738 7.007719 34 H 7.024381 6.427557 8.244151 7.740402 8.562636 35 H 6.187675 4.660757 7.125541 5.841385 6.979677 36 H 7.661092 6.340294 8.715452 7.574318 8.680295 37 H 6.510419 5.573892 7.606956 6.818159 7.743860 38 H 6.874744 5.163515 7.721814 6.239488 7.448177 39 H 8.704007 6.881462 9.575351 7.946203 9.241389 40 H 11.149883 10.190488 12.375364 11.514547 12.545504 41 H 11.133037 9.363879 12.047858 10.426333 11.729277 42 H 9.279013 8.530636 10.407913 9.744400 10.622054 43 H 2.927628 4.311126 4.259504 5.312227 5.292656 44 H 9.750787 8.196473 10.477621 9.042385 10.155623 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322565 3.301125 0.000000 34 H 9.925568 2.578088 1.778482 0.000000 35 H 8.218943 3.061666 4.289299 4.727586 0.000000 36 H 9.955206 2.501238 4.743043 4.520135 1.775669 37 H 9.049737 2.483911 4.905944 4.855760 1.774303 38 H 8.613337 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310104 4.507687 4.621380 3.490810 40 H 13.895146 4.521077 6.126002 4.662601 6.452909 41 H 12.859394 5.808305 6.570002 6.159629 5.525932 42 H 11.905190 4.726800 3.641128 2.544267 6.711846 43 H 6.626688 5.172364 4.590707 5.262714 5.934191 44 H 11.147105 6.857672 4.779880 5.184206 7.047449 45 H 4.583095 6.842694 5.943353 7.047381 6.647489 46 H 4.597680 5.562933 4.412222 5.915252 3.817457 47 H 2.673675 8.957273 7.720339 9.090137 8.141650 48 H 2.673386 8.041527 6.636320 8.266527 6.066362 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671953 2.394814 0.000000 40 H 4.961523 6.181010 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195796 7.016031 4.496750 5.225015 4.233961 43 H 6.849210 5.674943 6.556673 8.261193 9.375902 44 H 7.091619 8.242642 3.648089 4.460364 6.723915 45 H 7.970096 6.712336 7.409537 9.223192 11.207068 46 H 5.513614 4.974520 4.242474 5.853894 9.416093 47 H 9.700362 8.515573 8.757386 10.637759 13.290269 48 H 7.821819 7.237758 6.324329 7.910285 11.839782 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432905 7.586891 0.000000 44 H 5.409545 4.166842 9.274836 0.000000 45 H 11.589672 9.337611 2.281341 10.236744 0.000000 46 H 8.334576 7.935151 4.777523 7.400617 4.298856 47 H 13.105025 11.246247 4.716265 11.429162 2.459481 48 H 10.351815 10.135739 6.332062 8.995419 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934934701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392338117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2622 2161. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001235 -0.000001714 -0.000001440 2 9 0.000000843 -0.000001204 0.000001031 3 9 -0.000000619 0.000000887 0.000002690 4 8 -0.000000561 0.000000746 0.000000568 5 7 0.000000499 -0.000000560 0.000002243 6 7 0.000000097 -0.000000194 -0.000001385 7 7 -0.000000222 0.000000284 0.000002626 8 7 0.000000316 -0.000000426 0.000003931 9 7 -0.000000771 0.000001218 -0.000003396 10 6 0.000000052 0.000000062 0.000000568 11 6 0.000000261 -0.000000250 -0.000000564 12 6 0.000000510 -0.000000764 0.000001199 13 6 -0.000000108 0.000000285 0.000001138 14 6 -0.000000380 0.000000565 -0.000001246 15 6 0.000000371 -0.000000612 -0.000001112 16 6 0.000000186 -0.000000397 0.000001475 17 6 -0.000000931 0.000001128 0.000001325 18 6 0.000000657 -0.000000666 -0.000001786 19 6 0.000000019 -0.000000174 0.000001780 20 6 -0.000000996 0.000001323 0.000002062 21 6 0.000000449 -0.000000861 0.000003208 22 6 0.000001142 -0.000001554 -0.000001957 23 6 -0.000000499 0.000000701 0.000002115 24 6 0.000000220 -0.000000294 -0.000002197 25 6 -0.000000209 0.000000141 0.000003786 26 6 0.000000532 -0.000000753 -0.000002811 27 6 -0.000000375 0.000000542 -0.000001839 28 6 0.000000304 -0.000000391 -0.000003045 29 6 -0.000000714 0.000000957 -0.000002232 30 6 -0.000000265 0.000000492 -0.000002804 31 6 -0.000000612 0.000000892 -0.000003108 32 1 0.000000513 -0.000000728 -0.000000583 33 1 0.000000552 -0.000000800 0.000000876 34 1 0.000000922 -0.000001350 0.000001122 35 1 -0.000000735 0.000001072 -0.000001318 36 1 -0.000000599 0.000000834 -0.000000898 37 1 -0.000000223 0.000000358 -0.000002079 38 1 -0.000000612 0.000000823 0.000001300 39 1 -0.000001146 0.000001612 0.000001346 40 1 0.000000461 -0.000000681 0.000001996 41 1 -0.000001439 0.000001998 0.000002292 42 1 0.000001009 -0.000001547 0.000003129 43 1 0.000001529 -0.000002109 -0.000002204 44 1 -0.000000573 0.000000702 0.000004234 45 1 0.000001072 -0.000001420 -0.000003038 46 1 -0.000000628 0.000000931 -0.000001442 47 1 0.000000590 -0.000000736 -0.000003564 48 1 -0.000001123 0.000001631 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000027 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 Trust test= 0.00D+00 RLast= 9.43D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-9.64694126D-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= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 -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 0.000270 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-8.557680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761752 -1.633078 2.627143 2 9 0 -3.562623 -1.017909 1.751489 3 9 0 -6.953640 -0.906195 -1.480738 4 8 0 -0.769901 0.275593 -1.203604 5 7 0 -2.138775 1.986178 0.764027 6 7 0 1.556323 -1.068437 0.257635 7 7 0 -1.855281 2.696702 -0.349318 8 7 0 -3.726439 3.486101 0.631564 9 7 0 8.613594 0.928016 -1.745865 10 6 0 -1.497816 -0.216147 -0.101777 11 6 0 -0.873086 -1.582546 0.305071 12 6 0 -1.381793 0.793732 1.068067 13 6 0 -2.971740 -0.418632 -0.466324 14 6 0 -0.802267 -2.536217 -0.888878 15 6 0 0.489303 -1.405982 0.914282 16 6 0 -3.934333 -0.803318 0.467776 17 6 0 -3.417779 -0.208275 -1.772193 18 6 0 2.655897 -0.964219 1.077972 19 6 0 -5.274492 -0.973815 0.158890 20 6 0 -4.752342 -0.368195 -2.134192 21 6 0 -3.260922 2.458850 1.325323 22 6 0 2.411828 -1.233692 2.402345 23 6 0 -5.660361 -0.748573 -1.155972 24 6 0 3.943032 -0.572128 0.491619 25 6 0 -2.836186 3.584629 -0.383328 26 6 0 5.139557 -0.645082 1.221773 27 6 0 3.982867 -0.109215 -0.832865 28 6 0 6.342455 -0.258801 0.652504 29 6 0 5.180386 0.278226 -1.413976 30 6 0 6.367830 0.206395 -0.671271 31 6 0 7.605554 0.603940 -1.263542 32 1 0 -1.531095 -2.008896 1.069145 33 1 0 -0.331277 1.063744 1.198479 34 1 0 -1.765314 0.383503 2.000857 35 1 0 -0.133745 -2.135201 -1.652117 36 1 0 -1.793996 -2.674791 -1.327447 37 1 0 -0.424491 -3.511260 -0.570416 38 1 0 -0.985368 1.225258 -1.278064 39 1 0 -2.686352 0.082999 -2.517833 40 1 0 -5.988725 -1.269262 0.918711 41 1 0 -5.088800 -0.202947 -3.151964 42 1 0 -3.687006 2.035952 2.224028 43 1 0 3.095117 -1.209334 3.239910 44 1 0 -2.900695 4.328069 -1.165734 45 1 0 5.137208 -1.017567 2.241132 46 1 0 3.057399 -0.055885 -1.396137 47 1 0 7.264104 -0.319567 1.222234 48 1 0 5.204031 0.638095 -2.437643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454819 0.000000 3 F 8.770992 4.686018 0.000000 4 O 4.545724 4.266733 6.301750 0.000000 5 N 4.998327 3.467991 6.048778 2.944740 0.000000 6 N 2.562173 5.332706 8.687216 3.058260 4.820878 7 N 5.869853 4.596384 6.344623 2.787404 1.350834 8 N 7.094518 4.644047 5.845418 4.734588 2.188148 9 N 9.345257 12.817112 15.677161 9.421767 11.092011 10 C 3.815801 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105567 6.373358 2.395710 3.814238 12 C 3.593731 2.916354 6.358587 2.409018 1.444781 13 C 4.998337 2.372123 4.137907 2.423556 2.826784 14 C 3.952748 4.110519 6.391139 2.829554 4.997041 15 C 1.749198 4.155673 7.834750 2.983074 4.293731 16 C 5.234938 1.353564 3.594927 3.737805 3.330628 17 C 6.233193 3.618401 3.615846 2.751124 3.589414 18 C 2.536747 6.255118 9.944524 4.298700 5.638465 19 C 6.554627 2.338549 2.347869 4.869163 4.354363 20 C 7.394286 4.115346 2.358422 4.140084 4.557794 21 C 5.883919 3.515749 5.730067 4.167405 1.340777 22 C 1.712540 6.013671 10.143844 5.040259 5.810304 23 C 7.505854 3.595327 1.342716 4.996777 4.854568 24 C 3.975754 7.623702 11.078774 5.079779 6.603599 25 C 7.016591 5.125281 6.190738 3.986490 2.087546 26 C 4.702805 8.726255 12.394238 6.453820 7.752882 27 C 4.966830 8.027393 10.984630 4.782712 6.664477 28 C 6.077177 9.994727 13.481690 7.369961 8.774032 29 C 6.285543 9.388308 12.191878 5.954005 7.825019 30 C 6.759534 10.294783 13.392335 7.157889 8.808521 31 C 8.184089 11.681138 14.638914 8.382104 10.048561 32 H 2.797453 2.361092 6.092770 3.311147 4.052529 33 H 3.241703 3.883387 7.410435 2.565848 2.075255 34 H 3.293158 2.292697 6.379934 3.357240 2.058589 35 H 4.400694 4.958838 6.931867 2.533335 5.181087 36 H 4.822426 3.918309 5.456497 3.125520 5.120330 37 H 3.893471 4.632053 7.088359 3.854931 5.911120 38 H 5.145206 4.566424 6.340697 0.976644 2.465661 39 H 6.426906 4.495215 4.501535 2.331754 3.833085 40 H 6.972807 2.577338 2.611558 5.841825 5.044198 41 H 8.346994 5.199734 2.600997 4.762141 5.369349 42 H 5.780634 3.092706 5.749123 4.832911 2.128638 43 H 2.449415 6.824774 11.106481 6.073565 6.613239 44 H 7.958310 6.125995 6.627451 4.578677 3.128730 45 H 4.435367 8.713599 12.651218 6.959340 8.009011 46 H 4.893293 7.393086 10.047442 3.846450 5.986364 47 H 6.780830 10.862127 14.484282 8.413331 9.692293 48 H 7.109439 9.856236 12.292659 6.110820 8.123104 6 7 8 9 10 6 N 0.000000 7 N 5.117002 0.000000 8 N 6.985071 2.255330 0.000000 9 N 7.602954 10.708685 12.824679 0.000000 10 C 3.191134 2.945123 4.383058 10.307897 0.000000 11 C 2.483664 4.439020 5.825754 10.025286 1.556554 12 C 3.571694 2.419601 3.596770 10.384797 1.549791 13 C 4.631384 3.311417 4.125757 11.733314 1.531780 14 C 3.005297 5.365017 6.865192 10.069447 2.546771 15 C 1.297557 4.891399 6.464124 8.861604 2.529175 16 C 5.501068 4.152137 4.297576 12.858779 2.570171 17 C 5.440751 3.592335 4.418342 12.084941 2.544919 18 C 1.375820 5.982494 7.793513 6.859210 4.382322 19 C 6.832184 5.042022 4.744549 14.146519 3.860738 20 C 6.783099 4.579556 4.853605 13.434256 3.840023 21 C 6.065275 2.199278 1.324105 12.360411 3.507245 22 C 2.314947 6.420893 7.942949 7.768046 4.753035 23 C 7.360783 5.196080 4.986763 14.384183 4.326845 24 C 2.448969 6.709162 8.678110 5.391746 5.484675 25 C 6.430862 1.323535 1.353612 11.832648 4.039357 26 C 3.734750 7.909715 9.799026 4.832230 6.781628 27 C 2.827970 6.495457 8.631585 4.832499 5.530263 28 C 4.870164 8.771631 10.742782 3.509812 7.876586 29 C 4.212080 7.515526 9.685362 3.509886 6.823829 30 C 5.063463 8.597955 10.693368 2.592093 7.897546 31 C 6.457865 9.732567 11.845352 1.163531 9.213771 32 H 3.327936 4.925423 5.933466 10.929979 2.141522 33 H 2.999070 2.717502 4.209077 9.417978 2.165549 34 H 4.022465 3.298834 3.917536 11.047902 2.202772 35 H 2.764320 5.292283 7.051361 9.268659 2.819044 36 H 4.039491 5.460168 6.747493 11.021489 2.763136 37 H 3.252179 6.374546 7.830114 10.137841 3.497058 38 H 3.752279 1.945370 4.033802 9.614950 1.929741 39 H 5.198973 3.496367 4.752009 11.357763 2.709139 40 H 7.576615 5.867038 5.273886 15.005190 4.724269 41 H 7.518782 5.168988 5.457123 13.820701 4.711580 42 H 6.402846 3.227061 2.154165 12.972754 3.908181 43 H 3.358825 7.255765 8.682408 7.738204 5.766136 44 H 7.142358 2.102566 2.149661 12.019808 4.873395 45 H 4.093848 8.330734 10.071643 5.636195 7.082022 46 H 2.452234 5.727738 7.916925 5.653466 4.738252 47 H 5.836953 9.732976 11.645773 3.491017 8.861994 48 H 4.845880 7.644138 9.863289 3.491093 7.148479 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905643 3.060937 0.000000 15 C 1.502804 2.891953 3.854835 2.489371 0.000000 16 C 3.163053 3.070240 1.395389 3.827962 4.486773 17 C 3.560774 3.635428 1.395886 3.611159 4.890496 18 C 3.665164 4.403798 5.861128 4.277683 2.217223 19 C 4.445705 4.370804 2.449855 4.851775 5.829127 20 C 4.740599 4.792195 2.440261 4.674851 6.151833 21 C 4.803702 2.523870 3.401989 5.991525 5.400932 22 C 3.912917 4.503588 6.154380 4.781122 2.437235 23 C 5.074264 5.062726 2.795203 5.183444 6.522002 24 C 4.924504 5.527353 6.982499 5.318014 3.578016 25 C 5.570220 3.465676 4.006415 6.469711 6.135868 26 C 6.153946 6.679956 8.288190 6.583047 4.722116 27 C 5.200566 5.762677 6.971131 5.365723 4.115716 28 C 7.344185 7.806698 9.382513 7.655686 5.970254 29 C 6.562173 7.034805 8.236553 6.632416 5.501236 30 C 7.522261 7.964102 9.362704 7.679815 6.298477 31 C 8.895426 9.286810 10.656471 8.982896 7.708679 32 H 1.094787 2.806602 2.638572 2.154788 2.114118 33 H 2.845099 1.092474 3.455583 4.187913 2.617952 34 H 2.745380 1.088794 2.861095 4.219336 3.076719 35 H 2.163940 4.187561 3.522347 1.090994 2.739772 36 H 2.169375 4.235451 2.686795 1.093194 3.442191 37 H 2.165098 4.704679 4.007950 1.093088 2.733411 38 H 3.225320 2.418201 2.703141 3.785986 3.728869 39 H 3.745766 3.881455 2.131143 3.614356 4.907267 40 H 5.161827 5.049957 3.426965 5.636658 6.479472 41 H 5.623755 5.704728 3.426533 5.379598 7.006917 42 H 4.969313 2.862405 3.711412 6.238321 5.568116 43 H 4.949667 5.363945 7.153191 5.830704 3.498211 44 H 6.419489 4.448424 4.798479 7.183208 6.978389 45 H 6.339651 6.866897 8.569953 6.883359 4.849167 46 H 4.546814 5.147871 6.111191 4.615884 3.708897 47 H 8.285539 8.718643 10.374659 8.627668 6.868264 48 H 7.027452 7.462393 8.476203 6.967822 6.135333 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620375 6.751625 0.000000 19 C 1.385823 2.786130 7.983475 0.000000 20 C 2.762012 1.392004 8.096620 2.428506 0.000000 21 C 3.439565 4.090570 6.840126 4.147074 4.710070 22 C 6.648424 7.243105 1.373371 8.011251 8.523766 23 C 2.370385 2.387640 8.613778 1.388701 1.387840 24 C 7.880793 7.709655 1.467740 9.232270 9.085483 25 C 4.602649 4.080848 7.279450 5.197957 4.728847 26 C 9.106538 9.076488 2.508205 10.473309 10.449346 27 C 8.053292 7.460679 2.478544 9.350392 8.835407 28 C 10.292861 10.057032 3.777479 11.649393 11.439938 29 C 9.369569 8.619365 3.758526 10.646407 9.979762 30 C 10.414005 9.856071 4.267157 11.731399 11.230696 31 C 11.753588 11.064913 5.695693 13.054050 12.426612 32 H 2.755108 3.856814 4.315360 3.989108 4.830083 33 H 4.123331 4.468717 3.612529 5.446813 5.718651 34 H 2.909214 4.161340 4.713298 4.189211 5.156163 35 H 4.551080 3.809507 4.075131 5.572777 4.968516 36 H 3.362481 2.986331 5.339817 4.149261 3.837061 37 H 4.552998 4.616682 4.323585 5.522049 5.572661 38 H 3.982395 2.866323 4.858346 5.029647 4.178773 39 H 3.355127 1.084346 6.524271 3.870423 2.149203 40 H 2.154292 3.869938 8.651469 1.083857 3.414789 41 H 3.846525 2.167050 8.857326 3.404479 1.084606 42 H 3.347692 4.591168 7.109634 3.980403 5.090083 43 H 7.567215 8.278957 2.219678 8.921800 9.548356 44 H 5.483420 4.605821 7.994889 5.958148 5.140175 45 H 9.245732 9.484174 2.740929 10.617964 10.833668 46 H 7.274417 6.487879 2.665988 8.525322 7.850753 47 H 11.234243 11.094215 4.655315 12.600600 12.476495 48 H 9.696846 8.688773 4.628169 10.915113 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853826 0.000000 23 C 4.711867 8.834998 0.000000 24 C 7.859951 2.536361 9.745299 0.000000 25 C 2.089800 7.649695 5.229683 8.000122 0.000000 26 C 8.956179 3.029970 11.059051 1.403609 9.169475 27 C 7.982807 3.768183 9.669800 1.403615 7.768272 28 C 10.003157 4.411597 12.148171 2.425137 10.004616 29 C 9.138629 4.951274 10.892322 2.425993 8.732694 30 C 10.088250 5.212573 12.075772 2.799653 9.808633 31 C 11.323569 6.617432 13.335118 4.228214 10.894458 32 H 4.797779 4.233793 4.856995 5.688928 5.924564 33 H 3.247341 3.775199 6.101399 4.630923 3.889928 34 H 2.645799 4.497224 5.139899 5.981324 4.132591 35 H 6.304735 4.871480 5.719474 4.864043 6.452090 36 H 5.961822 5.803194 4.323020 6.375240 6.415439 37 H 6.876145 4.697800 5.948921 5.370444 7.496860 38 H 3.671173 5.579676 5.076069 5.536380 3.129330 39 H 4.554629 7.206474 3.375042 7.309906 4.103654 40 H 4.637355 8.530634 2.164082 9.965350 5.932459 41 H 5.520181 9.390005 2.146713 9.746075 5.204358 42 H 1.080769 6.922293 4.803343 8.247472 3.149698 43 H 7.584224 1.081200 9.807878 2.945860 8.443358 44 H 3.135141 8.478637 5.778247 8.578773 1.081214 45 H 9.135249 2.738686 11.322552 2.164548 9.573036 46 H 7.324712 4.028952 8.748534 2.148133 7.000961 47 H 10.886064 5.076698 13.148449 3.409854 10.946982 48 H 9.440894 5.892832 11.027264 3.411061 8.806098 26 27 28 29 30 26 C 0.000000 27 C 2.417978 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451564 1.428562 32 H 6.810351 6.134347 8.076460 7.512708 8.386273 33 H 5.731549 4.910605 6.825388 6.149829 7.007785 34 H 7.024400 6.427623 8.244181 7.740472 8.562689 35 H 6.187682 4.660718 7.125540 5.841346 6.979657 36 H 7.661096 6.340264 8.715449 7.574285 8.680276 37 H 6.510418 5.573831 7.606942 6.818096 7.743820 38 H 6.874741 5.163563 7.721821 6.239540 7.448208 39 H 8.703999 6.881465 9.575345 7.946205 9.241387 40 H 11.149892 10.190505 12.375375 11.514564 12.545519 41 H 11.133029 9.363875 12.047850 10.426327 11.729269 42 H 9.279045 8.530727 10.407962 9.744502 10.622135 43 H 2.927626 4.311132 4.259506 5.312235 5.292662 44 H 9.750799 8.196568 10.477652 9.042496 10.155700 45 H 1.085285 3.406914 2.133561 3.878242 3.390369 46 H 3.396466 1.084717 3.876815 2.149190 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322636 3.301122 0.000000 34 H 9.925626 2.578085 1.778482 0.000000 35 H 8.218920 3.061667 4.289309 4.727589 0.000000 36 H 9.955185 2.501236 4.743047 4.520132 1.775669 37 H 9.049691 2.483914 4.905949 4.855762 1.774302 38 H 8.613373 4.033232 2.566552 3.473929 3.486813 39 H 10.381135 4.310111 4.507685 4.621382 3.490799 40 H 13.895163 4.521079 6.126002 4.662604 6.452891 41 H 12.859387 5.808311 6.569999 6.159630 5.525913 42 H 11.905282 4.726786 3.641134 2.544267 6.711831 43 H 6.626695 5.172365 4.590698 5.262715 5.934198 44 H 11.147197 6.857669 4.779878 5.184206 7.047442 45 H 4.583094 6.842701 5.943342 7.047378 6.647514 46 H 4.597681 5.562926 4.412338 5.915335 3.817392 47 H 2.673675 8.957275 7.720358 9.090156 8.141658 48 H 2.673387 8.041520 6.636430 8.266611 6.066307 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983303 4.821820 0.000000 39 H 3.133485 4.671954 2.394813 0.000000 40 H 4.961501 6.181000 6.006832 4.954202 0.000000 41 H 4.504954 6.274162 4.731746 2.501128 4.303173 42 H 6.195770 7.016016 4.496745 5.224996 4.233934 43 H 6.849214 5.674952 6.556652 8.261182 9.375913 44 H 7.091614 8.242637 3.648086 4.460351 6.723909 45 H 7.970115 6.712362 7.409517 9.223183 11.207075 46 H 5.513567 4.974433 4.242550 5.853902 9.416112 47 H 9.700367 8.515572 8.757383 10.637751 13.290279 48 H 7.821773 7.237675 6.324401 7.910291 11.839802 41 42 43 44 45 41 H 0.000000 42 H 5.989907 0.000000 43 H 10.432898 7.586903 0.000000 44 H 5.409530 4.166842 9.274821 0.000000 45 H 11.589665 9.337614 2.281331 10.236721 0.000000 46 H 8.334573 7.935262 4.777531 7.400745 4.298856 47 H 13.105016 11.246283 4.716264 11.429176 2.459479 48 H 10.351810 10.135863 6.332071 8.995568 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865711 0.0628061 0.0601893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1930436611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1387839404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001132 -0.000001739 -0.000001532 2 9 0.000000710 -0.000001199 0.000000948 3 9 -0.000000711 0.000000863 0.000002684 4 8 -0.000000518 0.000000643 0.000000381 5 7 0.000000371 -0.000000804 0.000002571 6 7 0.000000328 0.000000026 -0.000001464 7 7 -0.000000117 0.000000147 0.000002673 8 7 0.000000507 -0.000000322 0.000004077 9 7 -0.000000884 0.000001254 -0.000003377 10 6 0.000000043 -0.000000154 0.000000745 11 6 0.000000001 0.000000008 -0.000000655 12 6 0.000000617 -0.000000555 0.000001244 13 6 -0.000000312 0.000000277 0.000000867 14 6 -0.000000366 0.000000365 -0.000001365 15 6 0.000000574 -0.000000728 -0.000000741 16 6 0.000000070 -0.000000437 0.000001456 17 6 -0.000000755 0.000001086 0.000001590 18 6 0.000000011 -0.000000899 -0.000002019 19 6 0.000000362 -0.000000162 0.000002045 20 6 -0.000001052 0.000001322 0.000002018 21 6 0.000000741 -0.000001037 0.000002960 22 6 0.000001229 -0.000001583 -0.000001696 23 6 -0.000000490 0.000000769 0.000002033 24 6 0.000000413 -0.000000259 -0.000002110 25 6 -0.000000740 0.000000393 0.000003758 26 6 0.000000917 -0.000000768 -0.000002719 27 6 -0.000000375 0.000000759 -0.000002348 28 6 0.000000235 -0.000000434 -0.000003027 29 6 -0.000000526 0.000000929 -0.000002041 30 6 -0.000000308 0.000000593 -0.000002995 31 6 -0.000000748 0.000000759 -0.000002981 32 1 0.000000601 -0.000000715 -0.000000586 33 1 0.000000537 -0.000000769 0.000000936 34 1 0.000000899 -0.000001398 0.000001021 35 1 -0.000000714 0.000001098 -0.000001309 36 1 -0.000000537 0.000000855 -0.000000847 37 1 -0.000000238 0.000000404 -0.000002054 38 1 -0.000000599 0.000000869 0.000001319 39 1 -0.000001117 0.000001592 0.000001375 40 1 0.000000421 -0.000000682 0.000001987 41 1 -0.000001496 0.000002003 0.000002198 42 1 0.000001036 -0.000001386 0.000002989 43 1 0.000001589 -0.000002073 -0.000002221 44 1 -0.000000529 0.000000720 0.000004173 45 1 0.000001026 -0.000001464 -0.000003005 46 1 -0.000000620 0.000000932 -0.000001404 47 1 0.000000572 -0.000000757 -0.000003545 48 1 -0.000001185 0.000001658 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004173 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000082 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= 2.27D-11 DEPred=-8.56D-12 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-8.07344161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24780 0.75220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 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-0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 -0.00000 0.00000 -3.13172 D102 0.02246 0.00000 0.00000 -0.00000 0.00000 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D106 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 -0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 -0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 -0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 -0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D121 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? 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=-3.369805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633113 2.627139 2 9 0 -3.562617 -1.017892 1.751499 3 9 0 -6.953652 -0.906182 -1.480710 4 8 0 -0.769903 0.275564 -1.203624 5 7 0 -2.138751 1.986178 0.764001 6 7 0 1.556316 -1.068444 0.257636 7 7 0 -1.855260 2.696688 -0.349355 8 7 0 -3.726394 3.486125 0.631544 9 7 0 8.613574 0.928082 -1.745840 10 6 0 -1.497814 -0.216161 -0.101787 11 6 0 -0.873091 -1.582560 0.305071 12 6 0 -1.381778 0.793727 1.068047 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802276 -2.536241 -0.888871 15 6 0 0.489299 -1.405999 0.914282 16 6 0 -3.934333 -0.803309 0.467786 17 6 0 -3.417788 -0.208292 -1.772192 18 6 0 2.655891 -0.964233 1.077972 19 6 0 -5.274495 -0.973799 0.158910 20 6 0 -4.752354 -0.368205 -2.134182 21 6 0 -3.260883 2.458872 1.325306 22 6 0 2.411826 -1.233722 2.402343 23 6 0 -5.660370 -0.748566 -1.155953 24 6 0 3.943024 -0.572128 0.491623 25 6 0 -2.836153 3.584628 -0.383361 26 6 0 5.139554 -0.645117 1.221764 27 6 0 3.982851 -0.109165 -0.832844 28 6 0 6.342449 -0.258820 0.652501 29 6 0 5.180366 0.278292 -1.413950 30 6 0 6.367816 0.206427 -0.671256 31 6 0 7.605537 0.603990 -1.263521 32 1 0 -1.531102 -2.008901 1.069147 33 1 0 -0.331259 1.063732 1.198454 34 1 0 -1.765299 0.383510 2.000841 35 1 0 -0.133750 -2.135234 -1.652111 36 1 0 -1.794005 -2.674811 -1.327441 37 1 0 -0.424507 -3.511283 -0.570400 38 1 0 -0.985364 1.225230 -1.278090 39 1 0 -2.686362 0.082969 -2.517839 40 1 0 -5.988726 -1.269233 0.918737 41 1 0 -5.088816 -0.202964 -3.151954 42 1 0 -3.686963 2.035991 2.224021 43 1 0 3.095117 -1.209369 3.239906 44 1 0 -2.900661 4.328062 -1.165773 45 1 0 5.137211 -1.017644 2.241108 46 1 0 3.057378 -0.055809 -1.396107 47 1 0 7.264102 -0.319614 1.222222 48 1 0 5.204005 0.638201 -2.437603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545740 4.266735 6.301749 0.000000 5 N 4.998345 3.467994 6.048780 2.944740 0.000000 6 N 2.562173 5.332697 8.687216 3.058256 4.820855 7 N 5.869875 4.596385 6.344622 2.787403 1.350834 8 N 7.094535 4.644059 5.845440 4.734594 2.188148 9 N 9.345255 12.817091 15.677159 9.421753 11.091950 10 C 3.815812 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593749 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423557 2.826787 14 C 3.952739 4.110526 6.391149 2.829551 4.997042 15 C 1.749197 4.155669 7.834750 2.983080 4.293728 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255107 9.944523 4.298703 5.638448 19 C 6.554625 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557796 21 C 5.883935 3.515760 5.730083 4.167409 1.340777 22 C 1.712540 6.013663 10.143843 5.040271 5.810307 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623689 11.078773 5.079776 6.603568 25 C 7.016612 5.125287 6.190747 3.986493 2.087547 26 C 4.702805 8.726246 12.394238 6.453824 7.752869 27 C 4.966829 8.027372 10.984628 4.782694 6.664412 28 C 6.077177 9.994715 13.481690 7.369961 8.774008 29 C 6.285541 9.388286 12.191875 5.953986 7.824949 30 C 6.759532 10.294765 13.392334 7.157879 8.808470 31 C 8.184087 11.681118 14.638913 8.382091 10.048505 32 H 2.797450 2.361092 6.092766 3.311147 4.052532 33 H 3.241725 3.883387 7.410436 2.565852 2.075255 34 H 3.293173 2.292695 6.379930 3.357240 2.058589 35 H 4.400684 4.958845 6.931884 2.533333 5.181088 36 H 4.822419 3.918321 5.456509 3.125512 5.120332 37 H 3.893454 4.632056 7.088366 3.854929 5.911120 38 H 5.145225 4.566425 6.340696 0.976644 2.465660 39 H 6.426913 4.495215 4.501535 2.331752 3.833087 40 H 6.972803 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369351 42 H 5.780646 3.092723 5.749145 4.832917 2.128638 43 H 2.449417 6.824767 11.106480 6.073579 6.613245 44 H 7.958332 6.126000 6.627460 4.578679 3.128731 45 H 4.435366 8.713594 12.651218 6.959351 8.009021 46 H 4.893291 7.393062 10.047438 3.846419 5.986279 47 H 6.780830 10.862117 14.484282 8.413335 9.692280 48 H 7.109438 9.856211 12.292656 6.110794 8.123016 6 7 8 9 10 6 N 0.000000 7 N 5.116982 0.000000 8 N 6.985050 2.255330 0.000000 9 N 7.602954 10.708624 12.824599 0.000000 10 C 3.191125 2.945122 4.383065 10.307879 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571673 2.419602 3.596771 10.384752 1.549791 13 C 4.631380 3.311417 4.125772 11.733302 1.531780 14 C 3.005305 5.365016 6.865203 10.069466 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152137 4.297592 12.858764 2.570172 17 C 5.440751 3.592335 4.418360 12.084937 2.544919 18 C 1.375819 5.982482 7.793494 6.859209 4.382318 19 C 6.832180 5.042021 4.744568 14.146508 3.860738 20 C 6.783100 4.579556 4.853626 13.434255 3.840023 21 C 6.065252 2.199277 1.324105 12.360339 3.507251 22 C 2.314948 6.420902 7.942947 7.768043 4.753039 23 C 7.360782 5.196079 4.986784 14.384178 4.326846 24 C 2.448970 6.709135 8.678073 5.391745 5.484666 25 C 6.430843 1.323535 1.353612 11.832575 4.039361 26 C 3.734748 7.909709 9.799007 4.832230 6.781625 27 C 2.827974 6.495391 8.631512 4.832498 5.530242 28 C 4.870163 8.771612 10.742749 3.509812 7.876579 29 C 4.212082 7.515453 9.685278 3.509885 6.823807 30 C 5.063464 8.597906 10.693305 2.592093 7.897531 31 C 6.457866 9.732511 11.845279 1.163531 9.213754 32 H 3.327937 4.925423 5.933474 10.929981 2.141521 33 H 2.999042 2.717505 4.209075 9.417924 2.165549 34 H 4.022444 3.298834 3.917536 11.047858 2.202771 35 H 2.764325 5.292281 7.051372 9.268676 2.819045 36 H 4.039497 5.460165 6.747508 11.021506 2.763135 37 H 3.252194 6.374544 7.830124 10.137876 3.497058 38 H 3.752270 1.945368 4.033806 9.614921 1.929741 39 H 5.198974 3.496366 4.752025 11.357762 2.709138 40 H 7.576611 5.867037 5.273903 15.005177 4.724270 41 H 7.518785 5.168987 5.457145 13.820706 4.711580 42 H 6.402824 3.227060 2.154165 12.972681 3.908189 43 H 3.358825 7.255778 8.682409 7.738199 5.766142 44 H 7.142339 2.102566 2.149661 12.019732 4.873398 45 H 4.093843 8.330751 10.071649 5.636196 7.082026 46 H 2.452240 5.727647 7.916832 5.653465 4.738222 47 H 5.836951 9.732970 11.645753 3.491018 8.861991 48 H 4.845884 7.644042 9.863182 3.491092 7.148451 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827970 4.486771 17 C 3.560774 3.635428 1.395886 3.611164 4.890498 18 C 3.665164 4.403782 5.861125 4.277686 2.217222 19 C 4.445706 4.370804 2.449854 4.851784 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402001 5.991534 5.400929 22 C 3.912917 4.503590 6.154381 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527327 6.982493 5.318023 3.578016 25 C 5.570223 3.465677 4.006423 6.469717 6.135867 26 C 6.153944 6.679946 8.288188 6.583044 4.722114 27 C 5.200569 5.762625 6.971118 5.365750 4.115718 28 C 7.344183 7.806678 9.382509 7.655689 5.970253 29 C 6.562176 7.034751 8.236540 6.632444 5.501238 30 C 7.522262 7.964063 9.362695 7.679830 6.298477 31 C 8.895427 9.286767 10.656460 8.982913 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088794 2.861093 4.219335 3.076713 35 H 2.163940 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093194 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728873 39 H 3.745765 3.881455 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636668 6.479470 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711429 6.238335 5.568112 43 H 4.949668 5.363950 7.153193 5.830700 3.498211 44 H 6.419492 4.448425 4.798485 7.183213 6.978389 45 H 6.339646 6.866903 8.569955 6.883343 4.849163 46 H 4.546819 5.147803 6.111174 4.615925 3.708900 47 H 8.285537 8.718632 10.374657 8.627665 6.868262 48 H 7.027457 7.462326 8.476185 6.967859 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090585 6.840105 4.147089 4.710086 22 C 6.648420 7.243110 1.373371 8.011247 8.523769 23 C 2.370386 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709655 1.467740 9.232263 9.085485 25 C 4.602657 4.080858 7.279436 5.197964 4.728858 26 C 9.106532 9.076491 2.508205 10.473304 10.449349 27 C 8.053277 7.460674 2.478545 9.350381 8.835405 28 C 10.292854 10.057033 3.777479 11.649387 11.439940 29 C 9.369554 8.619359 3.758526 10.646396 9.979761 30 C 10.413993 9.856069 4.267157 11.731390 11.230696 31 C 11.753575 11.064910 5.695692 13.054040 12.426612 32 H 2.755105 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612510 5.446813 5.718652 34 H 2.909211 4.161338 4.713281 4.189208 5.156161 35 H 4.551090 3.809518 4.075131 5.572790 4.968530 36 H 3.362493 2.986333 5.339819 4.149275 3.837068 37 H 4.553002 4.616685 4.323592 5.522055 5.572666 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347712 4.591186 7.109611 3.980425 5.090103 43 H 7.567212 8.278962 2.219678 8.921796 9.548360 44 H 5.483426 4.605830 7.994877 5.958154 5.140185 45 H 9.245730 9.484178 2.740928 10.617961 10.833671 46 H 7.274399 6.487871 2.665989 8.525309 7.850749 47 H 11.234237 11.094219 4.655314 12.600596 12.476499 48 H 9.696828 8.688765 4.628169 10.915099 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711883 8.834998 0.000000 24 C 7.859915 2.536360 9.745296 0.000000 25 C 2.089800 7.649701 5.229692 8.000091 0.000000 26 C 8.956160 3.029971 11.059050 1.403609 9.169464 27 C 7.982738 3.768180 9.669795 1.403615 7.768201 28 C 10.003125 4.411596 12.148170 2.425137 10.004591 29 C 9.138552 4.951272 10.892317 2.425992 8.732614 30 C 10.088191 5.212571 12.075769 2.799652 9.808576 31 C 11.323502 6.617430 13.335114 4.228213 10.894392 32 H 4.797787 4.233792 4.856991 5.688928 5.924568 33 H 3.247338 3.775203 6.101400 4.630890 3.889929 34 H 2.645799 4.497222 5.139895 5.981298 4.132591 35 H 6.304743 4.871475 5.719489 4.864049 6.452095 36 H 5.961837 5.803192 4.323032 6.375246 6.415445 37 H 6.876153 4.697794 5.948927 5.370461 7.496864 38 H 3.671176 5.579689 5.076068 5.536369 3.129332 39 H 4.554641 7.206482 3.375042 7.309909 4.103663 40 H 4.637370 8.530628 2.164082 9.965341 5.932466 41 H 5.520197 9.390010 2.146713 9.746079 5.204369 42 H 1.080769 6.922285 4.803365 8.247435 3.149698 43 H 7.584222 1.081200 9.807878 2.945859 8.443367 44 H 3.135141 8.478644 5.778256 8.578744 1.081214 45 H 9.135253 2.738688 11.322552 2.164548 9.573050 46 H 7.324625 4.028950 8.748527 2.148134 7.000867 47 H 10.886043 5.076699 13.148449 3.409854 10.946970 48 H 9.440798 5.892829 11.027257 3.411061 8.805992 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076459 7.512712 8.386274 33 H 5.731536 4.910540 6.825364 6.149763 7.007738 34 H 7.024388 6.427575 8.244161 7.740422 8.562652 35 H 6.187676 4.660746 7.125540 5.841375 6.979671 36 H 7.661093 6.340286 8.715450 7.574309 8.680290 37 H 6.510418 5.573876 7.606951 6.818142 7.743849 38 H 6.874743 5.163527 7.721816 6.239502 7.448185 39 H 8.704005 6.881462 9.575349 7.946203 9.241388 40 H 11.149886 10.190493 12.375367 11.514551 12.545508 41 H 11.133034 9.363878 12.047856 10.426331 11.729274 42 H 9.279022 8.530660 10.407927 9.744427 10.622076 43 H 2.927627 4.311127 4.259505 5.312229 5.292658 44 H 9.750790 8.196497 10.477629 9.042413 10.155643 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322585 3.301124 0.000000 34 H 9.925585 2.578087 1.778482 0.000000 35 H 8.218936 3.061666 4.289302 4.727587 0.000000 36 H 9.955200 2.501237 4.743044 4.520134 1.775669 37 H 9.049724 2.483912 4.905946 4.855761 1.774302 38 H 8.613347 4.033232 2.566555 3.473929 3.486812 39 H 10.381135 4.310106 4.507686 4.621380 3.490808 40 H 13.895150 4.521077 6.126002 4.662601 6.452904 41 H 12.859392 5.808307 6.570001 6.159628 5.525928 42 H 11.905214 4.726798 3.641129 2.544267 6.711843 43 H 6.626690 5.172364 4.590705 5.262716 5.934192 44 H 11.147128 6.857672 4.779879 5.184206 7.047447 45 H 4.583094 6.842696 5.943351 7.047382 6.647495 46 H 4.597680 5.562931 4.412253 5.915274 3.817440 47 H 2.673675 8.957274 7.720345 9.090144 8.141651 48 H 2.673386 8.041525 6.636350 8.266550 6.066348 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671954 2.394813 0.000000 40 H 4.961517 6.181007 6.006832 4.954202 0.000000 41 H 4.504958 6.274167 4.731746 2.501129 4.303173 42 H 6.195791 7.016028 4.496749 5.225010 4.233956 43 H 6.849211 5.674945 6.556668 8.261190 9.375906 44 H 7.091618 8.242641 3.648088 4.460360 6.723916 45 H 7.970100 6.712341 7.409532 9.223189 11.207071 46 H 5.513602 4.974497 4.242494 5.853896 9.416098 47 H 9.700363 8.515572 8.757386 10.637757 13.290272 48 H 7.821807 7.237736 6.324347 7.910286 11.839787 41 42 43 44 45 41 H 0.000000 42 H 5.989927 0.000000 43 H 10.432904 7.586896 0.000000 44 H 5.409541 4.166842 9.274832 0.000000 45 H 11.589670 9.337613 2.281338 10.236738 0.000000 46 H 8.334575 7.935180 4.777525 7.400649 4.298856 47 H 13.105022 11.246257 4.716265 11.429166 2.459480 48 H 10.351813 10.135772 6.332064 8.995457 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932820576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390223910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3346 2941. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001257 -0.000001732 -0.000001365 2 9 0.000000820 -0.000001195 0.000001015 3 9 -0.000000712 0.000000880 0.000002660 4 8 -0.000000567 0.000000752 0.000000554 5 7 0.000000182 -0.000000488 0.000002411 6 7 0.000000186 -0.000000154 -0.000001443 7 7 -0.000000118 0.000000144 0.000002707 8 7 0.000000209 -0.000000524 0.000004174 9 7 -0.000000836 0.000001203 -0.000003369 10 6 -0.000000093 0.000000008 0.000000610 11 6 0.000000099 -0.000000205 -0.000000652 12 6 0.000000501 -0.000000692 0.000001206 13 6 -0.000000294 0.000000239 0.000001106 14 6 -0.000000376 0.000000555 -0.000001283 15 6 0.000000491 -0.000000611 -0.000001084 16 6 0.000000282 -0.000000328 0.000001200 17 6 -0.000000717 0.000001101 0.000001633 18 6 0.000000449 -0.000000707 -0.000001891 19 6 0.000000158 -0.000000176 0.000001900 20 6 -0.000000954 0.000001349 0.000001962 21 6 0.000000729 -0.000001001 0.000003130 22 6 0.000001134 -0.000001570 -0.000001843 23 6 -0.000000549 0.000000671 0.000002227 24 6 0.000000288 -0.000000289 -0.000002171 25 6 -0.000000184 0.000000257 0.000003596 26 6 0.000000572 -0.000000765 -0.000002777 27 6 -0.000000392 0.000000571 -0.000001914 28 6 0.000000314 -0.000000379 -0.000003071 29 6 -0.000000639 0.000000957 -0.000002208 30 6 -0.000000320 0.000000500 -0.000002827 31 6 -0.000000544 0.000000903 -0.000003131 32 1 0.000000549 -0.000000732 -0.000000572 33 1 0.000000553 -0.000000800 0.000000888 34 1 0.000000954 -0.000001332 0.000001062 35 1 -0.000000747 0.000001060 -0.000001293 36 1 -0.000000560 0.000000841 -0.000000876 37 1 -0.000000219 0.000000354 -0.000002071 38 1 -0.000000576 0.000000825 0.000001280 39 1 -0.000001173 0.000001606 0.000001332 40 1 0.000000444 -0.000000680 0.000001979 41 1 -0.000001475 0.000002004 0.000002232 42 1 0.000001047 -0.000001463 0.000003007 43 1 0.000001531 -0.000002102 -0.000002211 44 1 -0.000000581 0.000000751 0.000004182 45 1 0.000001062 -0.000001425 -0.000003028 46 1 -0.000000641 0.000000926 -0.000001434 47 1 0.000000592 -0.000000736 -0.000003557 48 1 -0.000001133 0.000001630 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004182 RMS 0.000001454 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 0.000000025 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -1.09D-11 DEPred=-3.37D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.71242369D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82775 0.17225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83989 0.00000 -0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 -0.00000 0.00000 -0.00000 2.62427 R35 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 0.00000 2.61865 R44 2.05089 0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65197 0.00000 -0.00000 0.00000 -0.00000 2.65197 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 -0.00000 0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 -0.00000 0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 -0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 -0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 -0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 0.00000 1.88252 A24 1.89985 0.00000 -0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90664 0.00000 -0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 -0.00000 0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 0.00000 -0.00000 0.00000 -0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 -0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89372 0.00000 -0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 -0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 0.00000 -0.00000 0.00000 0.00000 2.13214 A43 2.05809 0.00000 0.00000 -0.00000 0.00000 2.05809 A44 2.09293 -0.00000 -0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 -0.00000 0.00000 -0.00000 2.00213 A46 2.07477 0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 -0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.425694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633111 2.627138 2 9 0 -3.562617 -1.017894 1.751497 3 9 0 -6.953651 -0.906181 -1.480711 4 8 0 -0.769904 0.275566 -1.203623 5 7 0 -2.138753 1.986178 0.764004 6 7 0 1.556317 -1.068444 0.257635 7 7 0 -1.855262 2.696689 -0.349350 8 7 0 -3.726397 3.486122 0.631549 9 7 0 8.613576 0.928075 -1.745841 10 6 0 -1.497814 -0.216160 -0.101787 11 6 0 -0.873091 -1.582559 0.305069 12 6 0 -1.381779 0.793727 1.068049 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802275 -2.536238 -0.888874 15 6 0 0.489299 -1.405998 0.914281 16 6 0 -3.934333 -0.803310 0.467785 17 6 0 -3.417788 -0.208290 -1.772192 18 6 0 2.655891 -0.964232 1.077972 19 6 0 -5.274495 -0.973801 0.158908 20 6 0 -4.752354 -0.368202 -2.134182 21 6 0 -3.260885 2.458870 1.325310 22 6 0 2.411825 -1.233719 2.402342 23 6 0 -5.660370 -0.748566 -1.155954 24 6 0 3.943024 -0.572128 0.491623 25 6 0 -2.836156 3.584629 -0.383356 26 6 0 5.139553 -0.645108 1.221767 27 6 0 3.982853 -0.109175 -0.832848 28 6 0 6.342449 -0.258812 0.652504 29 6 0 5.180369 0.278280 -1.413954 30 6 0 6.367817 0.206424 -0.671257 31 6 0 7.605539 0.603985 -1.263522 32 1 0 -1.531102 -2.008902 1.069145 33 1 0 -0.331260 1.063732 1.198456 34 1 0 -1.765299 0.383508 2.000842 35 1 0 -0.133749 -2.135230 -1.652113 36 1 0 -1.794004 -2.674809 -1.327443 37 1 0 -0.424506 -3.511281 -0.570404 38 1 0 -0.985364 1.225233 -1.278088 39 1 0 -2.686362 0.082974 -2.517838 40 1 0 -5.988726 -1.269236 0.918736 41 1 0 -5.088816 -0.202960 -3.151954 42 1 0 -3.686965 2.035987 2.224024 43 1 0 3.095116 -1.209367 3.239906 44 1 0 -2.900665 4.328063 -1.165767 45 1 0 5.137209 -1.017626 2.241115 46 1 0 3.057382 -0.055826 -1.396113 47 1 0 7.264101 -0.319599 1.222227 48 1 0 5.204010 0.638181 -2.437610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545738 4.266734 6.301749 0.000000 5 N 4.998343 3.467994 6.048780 2.944740 0.000000 6 N 2.562173 5.332698 8.687216 3.058257 4.820857 7 N 5.869872 4.596385 6.344622 2.787404 1.350834 8 N 7.094532 4.644058 5.845438 4.734594 2.188148 9 N 9.345255 12.817092 15.677161 9.421755 11.091956 10 C 3.815811 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593747 2.916355 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952740 4.110525 6.391149 2.829551 4.997042 15 C 1.749197 4.155669 7.834750 2.983080 4.293728 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233198 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255107 9.944523 4.298703 5.638449 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557796 21 C 5.883932 3.515760 5.730082 4.167409 1.340777 22 C 1.712540 6.013663 10.143842 5.040270 5.810305 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623690 11.078774 5.079777 6.603570 25 C 7.016609 5.125286 6.190746 3.986493 2.087547 26 C 4.702805 8.726245 12.394238 6.453823 7.752867 27 C 4.966829 8.027374 10.984629 4.782698 6.664421 28 C 6.077177 9.994715 13.481690 7.369961 8.774007 29 C 6.285542 9.388289 12.191877 5.953990 7.824958 30 C 6.759533 10.294766 13.392335 7.157880 8.808475 31 C 8.184087 11.681119 14.638914 8.382093 10.048510 32 H 2.797450 2.361092 6.092767 3.311147 4.052532 33 H 3.241723 3.883387 7.410436 2.565851 2.075255 34 H 3.293171 2.292696 6.379931 3.357240 2.058589 35 H 4.400685 4.958845 6.931883 2.533333 5.181088 36 H 4.822419 3.918320 5.456509 3.125512 5.120332 37 H 3.893456 4.632056 7.088367 3.854929 5.911120 38 H 5.145223 4.566425 6.340696 0.976644 2.465661 39 H 6.426912 4.495215 4.501535 2.331752 3.833087 40 H 6.972802 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369351 42 H 5.780643 3.092722 5.749144 4.832917 2.128638 43 H 2.449416 6.824766 11.106479 6.073578 6.613243 44 H 7.958329 6.126000 6.627459 4.578679 3.128731 45 H 4.435366 8.713593 12.651217 6.959349 8.009014 46 H 4.893292 7.393066 10.047440 3.846426 5.986293 47 H 6.780830 10.862116 14.484282 8.413334 9.692277 48 H 7.109438 9.856214 12.292658 6.110799 8.123029 6 7 8 9 10 6 N 0.000000 7 N 5.116984 0.000000 8 N 6.985052 2.255330 0.000000 9 N 7.602954 10.708630 12.824606 0.000000 10 C 3.191126 2.945122 4.383065 10.307881 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571674 2.419601 3.596771 10.384756 1.549791 13 C 4.631380 3.311417 4.125771 11.733304 1.531780 14 C 3.005305 5.365016 6.865202 10.069464 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152137 4.297591 12.858766 2.570172 17 C 5.440751 3.592334 4.418359 12.084938 2.544919 18 C 1.375819 5.982483 7.793494 6.859209 4.382318 19 C 6.832180 5.042021 4.744566 14.146509 3.860738 20 C 6.783100 4.579555 4.853625 13.434256 3.840023 21 C 6.065254 2.199277 1.324105 12.360345 3.507251 22 C 2.314948 6.420900 7.942946 7.768043 4.753038 23 C 7.360782 5.196079 4.986782 14.384180 4.326846 24 C 2.448970 6.709137 8.678076 5.391745 5.484667 25 C 6.430845 1.323535 1.353612 11.832582 4.039360 26 C 3.734749 7.909706 9.799005 4.832230 6.781625 27 C 2.827973 6.495401 8.631522 4.832498 5.530245 28 C 4.870163 8.771611 10.742748 3.509812 7.876579 29 C 4.212082 7.515464 9.685289 3.509885 6.823810 30 C 5.063464 8.597911 10.693310 2.592093 7.897533 31 C 6.457865 9.732517 11.845285 1.163531 9.213756 32 H 3.327937 4.925423 5.933473 10.929980 2.141522 33 H 2.999044 2.717505 4.209075 9.417929 2.165549 34 H 4.022445 3.298834 3.917536 11.047861 2.202771 35 H 2.764325 5.292281 7.051371 9.268674 2.819045 36 H 4.039496 5.460165 6.747508 11.021504 2.763135 37 H 3.252193 6.374544 7.830123 10.137873 3.497058 38 H 3.752271 1.945369 4.033807 9.614924 1.929741 39 H 5.198974 3.496366 4.752024 11.357763 2.709138 40 H 7.576611 5.867037 5.273902 15.005178 4.724269 41 H 7.518786 5.168987 5.457143 13.820707 4.711580 42 H 6.402825 3.227060 2.154165 12.972687 3.908189 43 H 3.358825 7.255776 8.682407 7.738200 5.766141 44 H 7.142341 2.102566 2.149661 12.019740 4.873398 45 H 4.093845 8.330744 10.071641 5.636196 7.082024 46 H 2.452239 5.727663 7.916847 5.653465 4.738228 47 H 5.836952 9.732966 11.645748 3.491018 8.861990 48 H 4.845883 7.644057 9.863198 3.491092 7.148455 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827970 4.486771 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403783 5.861125 4.277686 2.217222 19 C 4.445706 4.370804 2.449854 4.851784 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402001 5.991534 5.400929 22 C 3.912917 4.503589 6.154381 4.781119 2.437235 23 C 5.074266 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527328 6.982494 5.318022 3.578016 25 C 5.570223 3.465677 4.006422 6.469717 6.135867 26 C 6.153945 6.679944 8.288188 6.583046 4.722114 27 C 5.200569 5.762632 6.971120 5.365746 4.115718 28 C 7.344184 7.806677 9.382509 7.655690 5.970253 29 C 6.562175 7.034758 8.236542 6.632439 5.501237 30 C 7.522262 7.964066 9.362696 7.679829 6.298477 31 C 8.895427 9.286771 10.656462 8.982911 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088793 2.861093 4.219335 3.076713 35 H 2.163940 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745765 3.881455 2.131143 3.614358 4.907270 40 H 5.161829 5.049957 3.426965 5.636667 6.479470 41 H 5.623757 5.704729 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711428 6.238334 5.568112 43 H 4.949668 5.363948 7.153193 5.830700 3.498211 44 H 6.419492 4.448424 4.798485 7.183213 6.978389 45 H 6.339647 6.866898 8.569953 6.883348 4.849163 46 H 4.546818 5.147814 6.111177 4.615917 3.708900 47 H 8.285538 8.718630 10.374657 8.627668 6.868263 48 H 7.027456 7.462336 8.476188 6.967853 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090584 6.840106 4.147089 4.710085 22 C 6.648420 7.243109 1.373371 8.011246 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880785 7.709655 1.467740 9.232264 9.085485 25 C 4.602656 4.080857 7.279436 5.197964 4.728856 26 C 9.106532 9.076491 2.508205 10.473304 10.449349 27 C 8.053280 7.460676 2.478545 9.350383 8.835407 28 C 10.292854 10.057033 3.777479 11.649387 11.439940 29 C 9.369556 8.619361 3.758526 10.646398 9.979763 30 C 10.413994 9.856070 4.267157 11.731391 11.230697 31 C 11.753576 11.064912 5.695692 13.054041 12.426613 32 H 2.755106 3.856811 4.315359 3.989105 4.830080 33 H 4.123331 4.468718 3.612510 5.446813 5.718652 34 H 2.909211 4.161338 4.713281 4.189208 5.156161 35 H 4.551090 3.809518 4.075131 5.572790 4.968530 36 H 3.362493 2.986334 5.339819 4.149275 3.837068 37 H 4.553002 4.616685 4.323592 5.522055 5.572667 38 H 3.982395 2.866323 4.858345 5.029647 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347712 4.591185 7.109611 3.980424 5.090102 43 H 7.567212 8.278961 2.219678 8.921795 9.548360 44 H 5.483426 4.605829 7.994878 5.958154 5.140184 45 H 9.245729 9.484177 2.740928 10.617960 10.833671 46 H 7.274402 6.487874 2.665989 8.525312 7.850752 47 H 11.234237 11.094218 4.655314 12.600595 12.476499 48 H 9.696831 8.688768 4.628169 10.915102 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711882 8.834997 0.000000 24 C 7.859917 2.536360 9.745297 0.000000 25 C 2.089800 7.649699 5.229691 8.000093 0.000000 26 C 8.956158 3.029970 11.059050 1.403609 9.169461 27 C 7.982747 3.768181 9.669797 1.403615 7.768212 28 C 10.003124 4.411596 12.148170 2.425137 10.004590 29 C 9.138562 4.951272 10.892318 2.425992 8.732625 30 C 10.088196 5.212571 12.075770 2.799652 9.808581 31 C 11.323508 6.617430 13.335115 4.228214 10.894399 32 H 4.797786 4.233792 4.856992 5.688928 5.924568 33 H 3.247338 3.775201 6.101399 4.630892 3.889929 34 H 2.645799 4.497221 5.139896 5.981299 4.132591 35 H 6.304743 4.871476 5.719489 4.864049 6.452095 36 H 5.961836 5.803192 4.323032 6.375246 6.415445 37 H 6.876153 4.697795 5.948927 5.370460 7.496864 38 H 3.671176 5.579687 5.076068 5.536370 3.129333 39 H 4.554640 7.206481 3.375042 7.309909 4.103662 40 H 4.637369 8.530627 2.164082 9.965342 5.932465 41 H 5.520196 9.390010 2.146713 9.746080 5.204368 42 H 1.080769 6.922284 4.803364 8.247436 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443364 44 H 3.135141 8.478643 5.778255 8.578746 1.081214 45 H 9.135245 2.738687 11.322551 2.164548 9.573042 46 H 7.324639 4.028951 8.748529 2.148133 7.000884 47 H 10.886039 5.076698 13.148448 3.409854 10.946966 48 H 9.440811 5.892830 11.027260 3.411061 8.806008 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134349 8.076460 7.512711 8.386274 33 H 5.731533 4.910548 6.825363 6.149771 7.007741 34 H 7.024385 6.427581 8.244160 7.740427 8.562654 35 H 6.187679 4.660742 7.125542 5.841370 6.979670 36 H 7.661095 6.340282 8.715451 7.574305 8.680288 37 H 6.510420 5.573869 7.606953 6.818136 7.743846 38 H 6.874741 5.163533 7.721815 6.239507 7.448187 39 H 8.704005 6.881464 9.575349 7.946205 9.241389 40 H 11.149886 10.190494 12.375367 11.514553 12.545509 41 H 11.133035 9.363879 12.047856 10.426332 11.729275 42 H 9.279019 8.530668 10.407926 9.744436 10.622080 43 H 2.927626 4.311129 4.259504 5.312230 5.292658 44 H 9.750787 8.196508 10.477628 9.042425 10.155649 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322589 3.301124 0.000000 34 H 9.925588 2.578087 1.778482 0.000000 35 H 8.218934 3.061666 4.289302 4.727587 0.000000 36 H 9.955199 2.501237 4.743045 4.520134 1.775669 37 H 9.049721 2.483912 4.905946 4.855761 1.774302 38 H 8.613349 4.033232 2.566555 3.473929 3.486812 39 H 10.381136 4.310107 4.507686 4.621380 3.490808 40 H 13.895152 4.521077 6.126002 4.662601 6.452903 41 H 12.859393 5.808307 6.570001 6.159628 5.525928 42 H 11.905219 4.726797 3.641129 2.544267 6.711843 43 H 6.626690 5.172364 4.590703 5.262714 5.934193 44 H 11.147136 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842697 5.943344 7.047377 6.647500 46 H 4.597680 5.562930 4.412266 5.915283 3.817431 47 H 2.673675 8.957274 7.720342 9.090141 8.141654 48 H 2.673386 8.041524 6.636361 8.266558 6.066341 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821819 0.000000 39 H 3.133481 4.671955 2.394813 0.000000 40 H 4.961516 6.181007 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195790 7.016027 4.496749 5.225009 4.233956 43 H 6.849211 5.674946 6.556666 8.261190 9.375905 44 H 7.091618 8.242641 3.648088 4.460359 6.723915 45 H 7.970105 6.712348 7.409528 9.223189 11.207070 46 H 5.513595 4.974486 4.242504 5.853899 9.416101 47 H 9.700365 8.515575 8.757383 10.637757 13.290272 48 H 7.821801 7.237726 6.324356 7.910289 11.839790 41 42 43 44 45 41 H 0.000000 42 H 5.989926 0.000000 43 H 10.432903 7.586894 0.000000 44 H 5.409539 4.166842 9.274830 0.000000 45 H 11.589670 9.337606 2.281336 10.236730 0.000000 46 H 8.334576 7.935193 4.777527 7.400666 4.298856 47 H 13.105022 11.246253 4.716264 11.429162 2.459480 48 H 10.351815 10.135784 6.332066 8.995475 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932667277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390070595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3315 3005. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001238 -0.000001727 -0.000001428 2 9 0.000000819 -0.000001204 0.000001046 3 9 -0.000000698 0.000000881 0.000002664 4 8 -0.000000555 0.000000767 0.000000537 5 7 0.000000193 -0.000000484 0.000002390 6 7 0.000000209 -0.000000133 -0.000001407 7 7 -0.000000158 0.000000126 0.000002710 8 7 0.000000190 -0.000000470 0.000004195 9 7 -0.000000761 0.000001243 -0.000003404 10 6 -0.000000072 0.000000014 0.000000623 11 6 0.000000122 -0.000000204 -0.000000649 12 6 0.000000511 -0.000000670 0.000001200 13 6 -0.000000263 0.000000249 0.000001072 14 6 -0.000000380 0.000000543 -0.000001272 15 6 0.000000402 -0.000000639 -0.000001041 16 6 0.000000259 -0.000000331 0.000001239 17 6 -0.000000734 0.000001100 0.000001598 18 6 0.000000530 -0.000000695 -0.000001887 19 6 0.000000141 -0.000000176 0.000001911 20 6 -0.000000967 0.000001343 0.000001967 21 6 0.000000769 -0.000001034 0.000003106 22 6 0.000001143 -0.000001569 -0.000001873 23 6 -0.000000528 0.000000685 0.000002181 24 6 0.000000332 -0.000000285 -0.000002166 25 6 -0.000000163 0.000000260 0.000003567 26 6 0.000000521 -0.000000776 -0.000002813 27 6 -0.000000392 0.000000570 -0.000001872 28 6 0.000000292 -0.000000397 -0.000003080 29 6 -0.000000626 0.000000971 -0.000002177 30 6 -0.000000213 0.000000539 -0.000002892 31 6 -0.000000756 0.000000825 -0.000003027 32 1 0.000000553 -0.000000731 -0.000000573 33 1 0.000000550 -0.000000811 0.000000886 34 1 0.000000948 -0.000001347 0.000001077 35 1 -0.000000738 0.000001067 -0.000001303 36 1 -0.000000564 0.000000840 -0.000000879 37 1 -0.000000223 0.000000360 -0.000002072 38 1 -0.000000591 0.000000795 0.000001295 39 1 -0.000001178 0.000001600 0.000001333 40 1 0.000000441 -0.000000676 0.000001983 41 1 -0.000001471 0.000001997 0.000002248 42 1 0.000001028 -0.000001459 0.000003029 43 1 0.000001537 -0.000002103 -0.000002220 44 1 -0.000000587 0.000000746 0.000004195 45 1 0.000001072 -0.000001440 -0.000003051 46 1 -0.000000633 0.000000944 -0.000001432 47 1 0.000000595 -0.000000754 -0.000003559 48 1 -0.000001143 0.000001650 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004195 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000029 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= 1.91D-11 DEPred=-1.43D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.39821795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90960 -0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 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A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 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0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12115 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.542097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633160 2.627134 2 9 0 -3.562609 -1.017864 1.751514 3 9 0 -6.953670 -0.906168 -1.480666 4 8 0 -0.769908 0.275521 -1.203654 5 7 0 -2.138717 1.986180 0.763961 6 7 0 1.556306 -1.068451 0.257637 7 7 0 -1.855233 2.696668 -0.349411 8 7 0 -3.726331 3.486158 0.631513 9 7 0 8.613547 0.928174 -1.745801 10 6 0 -1.497812 -0.216180 -0.101802 11 6 0 -0.873099 -1.582578 0.305071 12 6 0 -1.381756 0.793724 1.068017 13 6 0 -2.971747 -0.418651 -0.466322 14 6 0 -0.802288 -2.536274 -0.888859 15 6 0 0.489292 -1.406020 0.914282 16 6 0 -3.934333 -0.803296 0.467802 17 6 0 -3.417801 -0.208320 -1.772191 18 6 0 2.655883 -0.964252 1.077973 19 6 0 -5.274499 -0.973777 0.158940 20 6 0 -4.752372 -0.368224 -2.134166 21 6 0 -3.260828 2.458906 1.325280 22 6 0 2.411823 -1.233762 2.402340 23 6 0 -5.660383 -0.748560 -1.155923 24 6 0 3.943012 -0.572128 0.491629 25 6 0 -2.836108 3.584628 -0.383411 26 6 0 5.139552 -0.645181 1.221749 27 6 0 3.982826 -0.109080 -0.832810 28 6 0 6.342444 -0.258861 0.652494 29 6 0 5.180339 0.278399 -1.413906 30 6 0 6.367797 0.206473 -0.671232 31 6 0 7.605514 0.604060 -1.263489 32 1 0 -1.531112 -2.008907 1.069152 33 1 0 -0.331233 1.063717 1.198413 34 1 0 -1.765276 0.383522 2.000818 35 1 0 -0.133755 -2.135282 -1.652101 36 1 0 -1.794017 -2.674839 -1.327431 37 1 0 -0.424530 -3.511316 -0.570375 38 1 0 -0.985360 1.225188 -1.278132 39 1 0 -2.686378 0.082922 -2.517847 40 1 0 -5.988727 -1.269192 0.918778 41 1 0 -5.088841 -0.202997 -3.151938 42 1 0 -3.686900 2.036048 2.224010 43 1 0 3.095117 -1.209416 3.239901 44 1 0 -2.900616 4.328051 -1.165834 45 1 0 5.137217 -1.017778 2.241067 46 1 0 3.057347 -0.055677 -1.396056 47 1 0 7.264104 -0.319704 1.222198 48 1 0 5.203968 0.638375 -2.437536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770987 4.686017 0.000000 4 O 4.545764 4.266737 6.301748 0.000000 5 N 4.998373 3.467998 6.048784 2.944742 0.000000 6 N 2.562173 5.332684 8.687216 3.058252 4.820823 7 N 5.869908 4.596386 6.344621 2.787403 1.350834 8 N 7.094560 4.644074 5.845472 4.734603 2.188149 9 N 9.345252 12.817061 15.677160 9.421736 11.091865 10 C 3.815827 2.888056 5.669544 1.409146 2.451672 11 C 2.840292 3.105570 6.373361 2.395711 3.814237 12 C 3.593776 2.916357 6.358587 2.409021 1.444781 13 C 4.998349 2.372124 4.137907 2.423556 2.826791 14 C 3.952725 4.110537 6.391164 2.829546 4.997044 15 C 1.749196 4.155662 7.834750 2.983089 4.293722 16 C 5.234938 1.353564 3.594927 3.737806 3.330634 17 C 6.233206 3.618401 3.615846 2.751122 3.589422 18 C 2.536747 6.255092 9.944522 4.298710 5.638426 19 C 6.554621 2.338548 2.347869 4.869163 4.354368 20 C 7.394293 4.115347 2.358422 4.140082 4.557801 21 C 5.883957 3.515775 5.730108 4.167417 1.340776 22 C 1.712541 6.013653 10.143841 5.040292 5.810312 23 C 7.505852 3.595327 1.342717 4.996776 4.854574 24 C 3.975753 7.623670 11.078773 5.079775 6.603525 25 C 7.016642 5.125295 6.190762 3.986499 2.087547 26 C 4.702805 8.726233 12.394239 6.453835 7.752859 27 C 4.966827 8.027342 10.984626 4.782670 6.664315 28 C 6.077175 9.994699 13.481692 7.369966 8.773980 29 C 6.285539 9.388254 12.191875 5.953961 7.824845 30 C 6.759530 10.294740 13.392334 7.157868 8.808401 31 C 8.184083 11.681090 14.638913 8.382077 10.048426 32 H 2.797446 2.361094 6.092761 3.311146 4.052535 33 H 3.241759 3.883387 7.410437 2.565856 2.075255 34 H 3.293195 2.292693 6.379926 3.357240 2.058588 35 H 4.400671 4.958857 6.931908 2.533331 5.181088 36 H 4.822408 3.918340 5.456528 3.125499 5.120335 37 H 3.893429 4.632063 7.088377 3.854926 5.911121 38 H 5.145254 4.566426 6.340695 0.976645 2.465661 39 H 6.426923 4.495215 4.501535 2.331749 3.833091 40 H 6.972795 2.577336 2.611557 5.841825 5.044203 41 H 8.347002 5.199735 2.600997 4.762139 5.369357 42 H 5.780663 3.092746 5.749178 4.832927 2.128638 43 H 2.449419 6.824757 11.106477 6.073602 6.613255 44 H 7.958364 6.126007 6.627474 4.578684 3.128731 45 H 4.435366 8.713590 12.651218 6.959372 8.009047 46 H 4.893289 7.393025 10.047435 3.846374 5.986145 47 H 6.780829 10.862105 14.484285 8.413347 9.692272 48 H 7.109435 9.856173 12.292655 6.110755 8.122880 6 7 8 9 10 6 N 0.000000 7 N 5.116955 0.000000 8 N 6.985020 2.255330 0.000000 9 N 7.602955 10.708540 12.824488 0.000000 10 C 3.191113 2.945122 4.383076 10.307854 0.000000 11 C 2.483664 4.439018 5.825769 10.025288 1.556553 12 C 3.571641 2.419602 3.596772 10.384687 1.549791 13 C 4.631374 3.311417 4.125794 11.733287 1.531781 14 C 3.005316 5.365014 6.865220 10.069493 2.546772 15 C 1.297557 4.891397 6.464120 8.861604 2.529176 16 C 5.501054 4.152137 4.297614 12.858745 2.570173 17 C 5.440751 3.592336 4.418388 12.084935 2.544920 18 C 1.375819 5.982468 7.793467 6.859208 4.382313 19 C 6.832175 5.042020 4.744594 14.146493 3.860739 20 C 6.783102 4.579556 4.853660 13.434257 3.840024 21 C 6.065220 2.199277 1.324105 12.360237 3.507260 22 C 2.314948 6.420917 7.942947 7.768039 4.753046 23 C 7.360781 5.196078 4.986815 14.384174 4.326846 24 C 2.448970 6.709100 8.678023 5.391743 5.484654 25 C 6.430816 1.323536 1.353611 11.832475 4.039367 26 C 3.734744 7.909710 9.798990 4.832229 6.781624 27 C 2.827979 6.495293 8.631401 4.832496 5.530212 28 C 4.870160 8.771594 10.742710 3.509812 7.876573 29 C 4.212086 7.515347 9.685154 3.509883 6.823776 30 C 5.063464 8.597840 10.693217 2.592092 7.897512 31 C 6.457866 9.732435 11.845177 1.163531 9.213732 32 H 3.327938 4.925424 5.933486 10.929982 2.141521 33 H 2.999001 2.717510 4.209071 9.417848 2.165550 34 H 4.022414 3.298835 3.917535 11.047795 2.202769 35 H 2.764333 5.292280 7.051389 9.268702 2.819047 36 H 4.039504 5.460161 6.747532 11.021530 2.763133 37 H 3.252216 6.374543 7.830138 10.137926 3.497058 38 H 3.752257 1.945367 4.033813 9.614882 1.929741 39 H 5.198975 3.496368 4.752051 11.357764 2.709137 40 H 7.576604 5.867036 5.273928 15.005159 4.724271 41 H 7.518790 5.168988 5.457179 13.820717 4.711581 42 H 6.402792 3.227060 2.154164 12.972578 3.908202 43 H 3.358825 7.255799 8.682411 7.738190 5.766151 44 H 7.142315 2.102566 2.149662 12.019628 4.873404 45 H 4.093835 8.330789 10.071673 5.636197 7.082035 46 H 2.452251 5.727504 7.916686 5.653463 4.738178 47 H 5.836948 9.732973 11.645736 3.491019 8.861991 48 H 4.845890 7.643896 9.863020 3.491090 7.148410 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060950 0.000000 15 C 1.502804 2.891942 3.854835 2.489372 0.000000 16 C 3.163055 3.070241 1.395390 3.827982 4.486767 17 C 3.560774 3.635430 1.395885 3.611170 4.890501 18 C 3.665163 4.403761 5.861122 4.277690 2.217222 19 C 4.445708 4.370804 2.449854 4.851799 5.829122 20 C 4.740601 4.792197 2.440261 4.674868 6.151837 21 C 4.803714 2.523871 3.402020 5.991548 5.400923 22 C 3.912917 4.503594 6.154385 4.781113 2.437235 23 C 5.074267 5.062726 2.795202 5.183467 6.522002 24 C 4.924504 5.527290 6.982487 5.318035 3.578016 25 C 5.570228 3.465679 4.006435 6.469725 6.135867 26 C 6.153940 6.679935 8.288188 6.583036 4.722111 27 C 5.200575 5.762546 6.971100 5.365792 4.115722 28 C 7.344181 7.806655 9.382507 7.655689 5.970251 29 C 6.562181 7.034670 8.236522 6.632487 5.501241 30 C 7.522263 7.964008 9.362683 7.679853 6.298477 31 C 8.895428 9.286707 10.656447 8.982938 7.708679 32 H 1.094787 2.806608 2.638564 2.154788 2.114117 33 H 2.845094 1.092474 3.455586 4.187904 2.617938 34 H 2.745375 1.088793 2.861090 4.219335 3.076703 35 H 2.163939 4.187556 3.522369 1.090994 2.739769 36 H 2.169375 4.235452 2.686808 1.093193 3.442191 37 H 2.165098 4.704676 4.007956 1.093087 2.733413 38 H 3.225319 2.418202 2.703141 3.785980 3.728878 39 H 3.745763 3.881456 2.131142 3.614358 4.907274 40 H 5.161831 5.049958 3.426965 5.636683 6.479465 41 H 5.623757 5.704731 3.426533 5.379614 7.006924 42 H 4.969332 2.862408 3.711453 6.238355 5.568106 43 H 4.949668 5.363958 7.153198 5.830693 3.498211 44 H 6.419496 4.448426 4.798496 7.183220 6.978391 45 H 6.339636 6.866921 8.569960 6.883313 4.849155 46 H 4.546830 5.147696 6.111147 4.615993 3.708908 47 H 8.285533 8.718624 10.374659 8.627655 6.868259 48 H 7.027465 7.462225 8.476161 6.967920 6.135341 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620360 6.751630 0.000000 19 C 1.385823 2.786129 7.983463 0.000000 20 C 2.762013 1.392004 8.096625 2.428507 0.000000 21 C 3.439599 4.090607 6.840076 4.147112 4.710111 22 C 6.648416 7.243117 1.373371 8.011241 8.523775 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880773 7.709657 1.467741 9.232255 9.085488 25 C 4.602667 4.080874 7.279418 5.197976 4.728875 26 C 9.106526 9.076497 2.508204 10.473299 10.449356 27 C 8.053257 7.460668 2.478545 9.350366 8.835405 28 C 10.292846 10.057039 3.777478 11.649381 11.439947 29 C 9.369532 8.619354 3.758526 10.646381 9.979762 30 C 10.413977 9.856069 4.267156 11.731378 11.230700 31 C 11.753557 11.064909 5.695690 13.054027 12.426616 32 H 2.755102 3.856804 4.315358 3.989101 4.830073 33 H 4.123331 4.468721 3.612482 5.446813 5.718655 34 H 2.909207 4.161335 4.713256 4.189203 5.156157 35 H 4.551106 3.809535 4.075132 5.572810 4.968551 36 H 3.362512 2.986336 5.339821 4.149297 3.837077 37 H 4.553010 4.616688 4.323602 5.522065 5.572673 38 H 3.982395 2.866323 4.858346 5.029645 4.178772 39 H 3.355127 1.084346 6.524281 3.870423 2.149204 40 H 2.154292 3.869938 8.651452 1.083857 3.414789 41 H 3.846527 2.167050 8.857337 3.404480 1.084607 42 H 3.347741 4.591212 7.109578 3.980457 5.090134 43 H 7.567208 8.278971 2.219677 8.921789 9.548366 44 H 5.483436 4.605846 7.994862 5.958165 5.140202 45 H 9.245729 9.484187 2.740926 10.617958 10.833678 46 H 7.274372 6.487859 2.665990 8.525290 7.850745 47 H 11.234232 11.094227 4.655314 12.600592 12.476508 48 H 9.696801 8.688756 4.628170 10.915081 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711908 8.834997 0.000000 24 C 7.859864 2.536359 9.745295 0.000000 25 C 2.089800 7.649711 5.229706 8.000050 0.000000 26 C 8.956140 3.029972 11.059051 1.403609 9.169459 27 C 7.982633 3.768177 9.669789 1.403615 7.768096 28 C 10.003086 4.411595 12.148170 2.425136 10.004565 29 C 9.138438 4.951267 10.892312 2.425992 8.732496 30 C 10.088108 5.212567 12.075766 2.799651 9.808498 31 C 11.323408 6.617425 13.335111 4.228212 10.894301 32 H 4.797798 4.233790 4.856986 5.688929 5.924575 33 H 3.247333 3.775210 6.101401 4.630843 3.889931 34 H 2.645798 4.497219 5.139891 5.981260 4.132591 35 H 6.304756 4.871468 5.719511 4.864059 6.452105 36 H 5.961858 5.803187 4.323049 6.375255 6.415455 37 H 6.876164 4.697785 5.948936 5.370485 7.496872 38 H 3.671180 5.579710 5.076067 5.536358 3.129337 39 H 4.554660 7.206494 3.375042 7.309915 4.103680 40 H 4.637390 8.530618 2.164082 9.965330 5.932476 41 H 5.520221 9.390018 2.146713 9.746087 5.204388 42 H 1.080769 6.922274 4.803398 8.247381 3.149697 43 H 7.584220 1.081200 9.807877 2.945856 8.443381 44 H 3.135141 8.478658 5.778270 8.578705 1.081214 45 H 9.135270 2.738692 11.322553 2.164547 9.573085 46 H 7.324488 4.028945 8.748518 2.148134 7.000720 47 H 10.886023 5.076699 13.148451 3.409853 10.946967 48 H 9.440651 5.892824 11.027250 3.411061 8.805831 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385728 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717246 2.451728 2.451562 1.428561 32 H 6.810345 6.134356 8.076457 7.512717 8.386275 33 H 5.731524 4.910441 6.825336 6.149663 7.007671 34 H 7.024374 6.427502 8.244135 7.740346 8.562597 35 H 6.187664 4.660791 7.125537 5.841420 6.979692 36 H 7.661084 6.340322 8.715449 7.574347 8.680309 37 H 6.510411 5.573946 7.606958 6.818214 7.743890 38 H 6.874753 5.163474 7.721815 6.239446 7.448156 39 H 8.704016 6.881461 9.575359 7.946202 9.241392 40 H 11.149878 10.190476 12.375357 11.514533 12.545493 41 H 11.133045 9.363884 12.047867 10.426339 11.729285 42 H 9.278996 8.530558 10.407882 9.744315 10.621991 43 H 2.927630 4.311119 4.259503 5.312219 5.292650 44 H 9.750789 8.196390 10.477606 9.042292 10.155565 45 H 1.085285 3.406915 2.133563 3.878243 3.390370 46 H 3.396468 1.084717 3.876817 2.149190 3.398996 47 H 2.149339 3.877397 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085339 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322512 3.301127 0.000000 34 H 9.925525 2.578090 1.778482 0.000000 35 H 8.218960 3.061666 4.289292 4.727584 0.000000 36 H 9.955223 2.501239 4.743040 4.520137 1.775669 37 H 9.049770 2.483910 4.905940 4.855759 1.774303 38 H 8.613312 4.033231 2.566560 3.473929 3.486810 39 H 10.381139 4.310099 4.507689 4.621377 3.490820 40 H 13.895134 4.521075 6.126002 4.662597 6.452924 41 H 12.859403 5.808300 6.570004 6.159625 5.525949 42 H 11.905119 4.726815 3.641123 2.544267 6.711860 43 H 6.626681 5.172363 4.590717 5.262718 5.934183 44 H 11.147036 6.857677 4.779881 5.184206 7.047457 45 H 4.583095 6.842685 5.943375 7.047395 6.647460 46 H 4.597679 5.562941 4.412119 5.915179 3.817519 47 H 2.673675 8.957269 7.720335 9.090131 8.141637 48 H 2.673386 8.041534 6.636226 8.266456 6.066413 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983286 4.821817 0.000000 39 H 3.133471 4.671953 2.394813 0.000000 40 H 4.961541 6.181018 6.006831 4.954202 0.000000 41 H 4.504964 6.274172 4.731746 2.501130 4.303173 42 H 6.195821 7.016045 4.496755 5.225032 4.233988 43 H 6.849206 5.674933 6.556692 8.261204 9.375895 44 H 7.091625 8.242648 3.648092 4.460377 6.723925 45 H 7.970072 6.712301 7.409562 9.223202 11.207065 46 H 5.513661 4.974601 4.242405 5.853887 9.416078 47 H 9.700352 8.515563 8.757397 10.637770 13.290265 48 H 7.821862 7.237833 6.324267 7.910280 11.839767 41 42 43 44 45 41 H 0.000000 42 H 5.989957 0.000000 43 H 10.432913 7.586885 0.000000 44 H 5.409560 4.166841 9.274851 0.000000 45 H 11.589679 9.337622 2.281352 10.236778 0.000000 46 H 8.334579 7.935052 4.777514 7.400499 4.298857 47 H 13.105035 11.246230 4.716267 11.429167 2.459482 48 H 10.351821 10.135632 6.332052 8.995288 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0628068 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934563848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391968027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000003 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2450. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2285 1752. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2450. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001479 -0.000001731 -0.000001123 2 9 0.000001020 -0.000001175 0.000001067 3 9 -0.000000636 0.000000920 0.000002648 4 8 -0.000000614 0.000000944 0.000000848 5 7 0.000000248 -0.000000277 0.000002111 6 7 -0.000000155 -0.000000428 -0.000001395 7 7 -0.000000156 0.000000230 0.000002533 8 7 0.000000041 -0.000000778 0.000004002 9 7 -0.000000888 0.000001123 -0.000003286 10 6 -0.000000196 0.000000254 0.000000321 11 6 0.000000264 -0.000000467 -0.000000519 12 6 0.000000303 -0.000000996 0.000001075 13 6 -0.000000151 0.000000223 0.000001622 14 6 -0.000000377 0.000000824 -0.000001158 15 6 0.000000555 -0.000000398 -0.000001710 16 6 0.000000461 -0.000000241 0.000001032 17 6 -0.000000792 0.000001137 0.000001469 18 6 0.000000787 -0.000000500 -0.000001631 19 6 -0.000000144 -0.000000169 0.000001620 20 6 -0.000000885 0.000001362 0.000001911 21 6 0.000000385 -0.000000591 0.000003385 22 6 0.000001010 -0.000001576 -0.000002021 23 6 -0.000000637 0.000000540 0.000002456 24 6 -0.000000062 -0.000000368 -0.000002284 25 6 0.000000363 0.000000028 0.000003713 26 6 0.000000497 -0.000000753 -0.000002743 27 6 -0.000000351 0.000000435 -0.000001594 28 6 0.000000514 -0.000000189 -0.000003461 29 6 -0.000000570 0.000001011 -0.000002321 30 6 -0.000000477 0.000000287 -0.000002425 31 6 -0.000000207 0.000001107 -0.000003386 32 1 0.000000420 -0.000000762 -0.000000551 33 1 0.000000617 -0.000000832 0.000000803 34 1 0.000000996 -0.000001262 0.000001210 35 1 -0.000000780 0.000001012 -0.000001290 36 1 -0.000000634 0.000000814 -0.000000943 37 1 -0.000000188 0.000000277 -0.000002092 38 1 -0.000000570 0.000000759 0.000001235 39 1 -0.000001219 0.000001637 0.000001251 40 1 0.000000485 -0.000000664 0.000001955 41 1 -0.000001415 0.000001998 0.000002321 42 1 0.000001043 -0.000001679 0.000003171 43 1 0.000001457 -0.000002141 -0.000002163 44 1 -0.000000612 0.000000692 0.000004266 45 1 0.000001067 -0.000001406 -0.000002996 46 1 -0.000000733 0.000000906 -0.000001443 47 1 0.000000523 -0.000000719 -0.000003607 48 1 -0.000001084 0.000001583 -0.000001885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004266 RMS 0.000001463 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 0.000000106 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.05D-11 DEPred=-1.54D-11 R=-6.78D-01 Trust test=-6.78D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.38082931D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25557 0.74443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 0.00000 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3.13663 D78 -0.00259 0.00000 -0.00000 0.00000 -0.00000 -0.00259 D79 0.00293 -0.00000 -0.00000 0.00000 -0.00000 0.00293 D80 -3.13630 -0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 -0.00000 0.00000 0.00000 0.00083 D82 -3.14085 -0.00000 -0.00000 0.00000 0.00000 -3.14085 D83 3.13572 0.00000 -0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D85 0.00296 0.00000 -0.00000 0.00000 -0.00000 0.00296 D86 -3.12641 -0.00000 -0.00001 0.00000 -0.00001 -3.12641 D87 3.13050 0.00000 0.00000 0.00000 0.00001 3.13050 D88 0.00113 0.00000 -0.00000 0.00000 -0.00000 0.00113 D89 -2.96766 -0.00000 -0.00004 0.00000 -0.00004 -2.96769 D90 0.17598 -0.00000 -0.00004 0.00000 -0.00004 0.17594 D91 0.18852 -0.00000 -0.00005 0.00000 -0.00004 0.18847 D92 -2.95104 -0.00000 -0.00005 0.00000 -0.00004 -2.95108 D93 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00001 0.00000 -0.00001 0.02247 D103 0.00785 -0.00000 -0.00000 0.00000 -0.00000 0.00784 D104 -3.12115 -0.00000 -0.00001 0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 -0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 -0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.833519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633118 2.627138 2 9 0 -3.562616 -1.017885 1.751502 3 9 0 -6.953655 -0.906181 -1.480702 4 8 0 -0.769905 0.275557 -1.203629 5 7 0 -2.138746 1.986179 0.763995 6 7 0 1.556315 -1.068444 0.257635 7 7 0 -1.855257 2.696685 -0.349364 8 7 0 -3.726386 3.486129 0.631540 9 7 0 8.613571 0.928094 -1.745833 10 6 0 -1.497814 -0.216163 -0.101790 11 6 0 -0.873093 -1.582562 0.305070 12 6 0 -1.381774 0.793728 1.068042 13 6 0 -2.971744 -0.418641 -0.466323 14 6 0 -0.802277 -2.536245 -0.888870 15 6 0 0.489298 -1.406001 0.914281 16 6 0 -3.934333 -0.803306 0.467789 17 6 0 -3.417790 -0.208298 -1.772192 18 6 0 2.655890 -0.964235 1.077972 19 6 0 -5.274496 -0.973796 0.158915 20 6 0 -4.752358 -0.368210 -2.134179 21 6 0 -3.260875 2.458877 1.325302 22 6 0 2.411825 -1.233726 2.402342 23 6 0 -5.660372 -0.748566 -1.155947 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836148 3.584628 -0.383369 26 6 0 5.139554 -0.645130 1.221761 27 6 0 3.982847 -0.109149 -0.832838 28 6 0 6.342449 -0.258830 0.652500 29 6 0 5.180363 0.278311 -1.413942 30 6 0 6.367814 0.206434 -0.671251 31 6 0 7.605535 0.603999 -1.263515 32 1 0 -1.531104 -2.008902 1.069148 33 1 0 -0.331255 1.063731 1.198446 34 1 0 -1.765294 0.383512 2.000837 35 1 0 -0.133750 -2.135241 -1.652110 36 1 0 -1.794006 -2.674815 -1.327440 37 1 0 -0.424510 -3.511287 -0.570396 38 1 0 -0.985364 1.225224 -1.278098 39 1 0 -2.686365 0.082960 -2.517841 40 1 0 -5.988726 -1.269226 0.918745 41 1 0 -5.088821 -0.202972 -3.151951 42 1 0 -3.686953 2.035998 2.224019 43 1 0 3.095117 -1.209375 3.239906 44 1 0 -2.900657 4.328060 -1.165783 45 1 0 5.137212 -1.017670 2.241101 46 1 0 3.057374 -0.055783 -1.396097 47 1 0 7.264104 -0.319634 1.222217 48 1 0 5.204000 0.638233 -2.437591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545744 4.266735 6.301749 0.000000 5 N 4.998349 3.467993 6.048781 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820851 7 N 5.869880 4.596384 6.344622 2.787404 1.350834 8 N 7.094538 4.644058 5.845444 4.734595 2.188148 9 N 9.345254 12.817086 15.677161 9.421752 11.091939 10 C 3.815814 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593753 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826788 14 C 3.952737 4.110529 6.391152 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983082 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615847 2.751123 3.589418 18 C 2.536747 6.255105 9.944523 4.298705 5.638445 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883937 3.515760 5.730087 4.167411 1.340777 22 C 1.712540 6.013661 10.143842 5.040275 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623686 11.078774 5.079777 6.603562 25 C 7.016616 5.125286 6.190749 3.986495 2.087547 26 C 4.702805 8.726244 12.394239 6.453828 7.752870 27 C 4.966828 8.027367 10.984629 4.782692 6.664397 28 C 6.077176 9.994713 13.481691 7.369964 8.774006 29 C 6.285541 9.388281 12.191877 5.953984 7.824933 30 C 6.759532 10.294762 13.392335 7.157879 8.808461 31 C 8.184086 11.681114 14.638915 8.382091 10.048494 32 H 2.797449 2.361093 6.092765 3.311146 4.052532 33 H 3.241731 3.883386 7.410436 2.565852 2.075255 34 H 3.293175 2.292695 6.379931 3.357240 2.058589 35 H 4.400683 4.958848 6.931888 2.533333 5.181088 36 H 4.822417 3.918325 5.456512 3.125509 5.120333 37 H 3.893450 4.632059 7.088368 3.854928 5.911120 38 H 5.145230 4.566425 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762140 5.369353 42 H 5.780647 3.092723 5.749149 4.832918 2.128638 43 H 2.449417 6.824765 11.106479 6.073584 6.613246 44 H 7.958337 6.126000 6.627462 4.578681 3.128731 45 H 4.435366 8.713594 12.651218 6.959356 8.009028 46 H 4.893291 7.393056 10.047439 3.846413 5.986257 47 H 6.780830 10.862115 14.484284 8.413339 9.692282 48 H 7.109437 9.856205 12.292658 6.110789 8.122995 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985046 2.255330 0.000000 9 N 7.602955 10.708614 12.824585 0.000000 10 C 3.191124 2.945122 4.383066 10.307876 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571668 2.419601 3.596771 10.384743 1.549791 13 C 4.631379 3.311417 4.125775 11.733301 1.531780 14 C 3.005307 5.365016 6.865205 10.069470 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501061 4.152136 4.297593 12.858762 2.570172 17 C 5.440751 3.592336 4.418364 12.084939 2.544919 18 C 1.375819 5.982481 7.793490 6.859209 4.382318 19 C 6.832179 5.042020 4.744570 14.146507 3.860738 20 C 6.783100 4.579557 4.853632 13.434257 3.840023 21 C 6.065247 2.199277 1.324105 12.360325 3.507252 22 C 2.314948 6.420904 7.942947 7.768042 4.753040 23 C 7.360782 5.196079 4.986788 14.384179 4.326846 24 C 2.448970 6.709131 8.678067 5.391744 5.484665 25 C 6.430840 1.323535 1.353612 11.832563 4.039362 26 C 3.734747 7.909712 9.799008 4.832229 6.781626 27 C 2.827975 6.495377 8.631495 4.832498 5.530238 28 C 4.870162 8.771613 10.742746 3.509812 7.876579 29 C 4.212083 7.515438 9.685260 3.509884 6.823803 30 C 5.063464 8.597899 10.693294 2.592093 7.897530 31 C 6.457866 9.732502 11.845266 1.163531 9.213752 32 H 3.327937 4.925424 5.933475 10.929981 2.141521 33 H 2.999036 2.717505 4.209074 9.417913 2.165549 34 H 4.022439 3.298834 3.917536 11.047848 2.202771 35 H 2.764327 5.292282 7.051374 9.268680 2.819046 36 H 4.039498 5.460165 6.747512 11.021510 2.763135 37 H 3.252197 6.374544 7.830125 10.137883 3.497058 38 H 3.752269 1.945369 4.033808 9.614917 1.929741 39 H 5.198974 3.496368 4.752030 11.357764 2.709138 40 H 7.576610 5.867036 5.273904 15.005175 4.724270 41 H 7.518786 5.168989 5.457151 13.820710 4.711580 42 H 6.402819 3.227060 2.154165 12.972667 3.908191 43 H 3.358825 7.255781 8.682409 7.738197 5.766143 44 H 7.142337 2.102566 2.149662 12.019720 4.873399 45 H 4.093842 8.330761 10.071657 5.636196 7.082028 46 H 2.452243 5.727624 7.916808 5.653464 4.738216 47 H 5.836950 9.732974 11.645754 3.491018 8.861992 48 H 4.845885 7.644020 9.863157 3.491092 7.148445 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403779 5.861125 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527321 6.982493 5.318025 3.578016 25 C 5.570224 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679945 8.288189 6.583042 4.722113 27 C 5.200571 5.762612 6.971116 5.365758 4.115719 28 C 7.344183 7.806676 9.382510 7.655688 5.970253 29 C 6.562177 7.034738 8.236538 6.632451 5.501238 30 C 7.522262 7.964055 9.362694 7.679834 6.298477 31 C 8.895428 9.286758 10.656459 8.982917 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076710 35 H 2.163939 4.187558 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568110 43 H 4.949668 5.363951 7.153194 5.830699 3.498211 44 H 6.419493 4.448425 4.798487 7.183214 6.978390 45 H 6.339644 6.866908 8.569956 6.883337 4.849161 46 H 4.546822 5.147785 6.111170 4.615937 3.708902 47 H 8.285536 8.718633 10.374659 8.627662 6.868261 48 H 7.027459 7.462310 8.476182 6.967870 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096623 2.428506 0.000000 21 C 3.439580 4.090588 6.840101 4.147091 4.710090 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709656 1.467740 9.232262 9.085486 25 C 4.602657 4.080861 7.279434 5.197965 4.728861 26 C 9.106532 9.076493 2.508205 10.473304 10.449351 27 C 8.053275 7.460674 2.478545 9.350379 8.835406 28 C 10.292853 10.057036 3.777479 11.649387 11.439943 29 C 9.369551 8.619360 3.758526 10.646394 9.979763 30 C 10.413991 9.856070 4.267157 11.731389 11.230698 31 C 11.753573 11.064912 5.695692 13.054039 12.426615 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468719 3.612506 5.446813 5.718653 34 H 2.909211 4.161338 4.713276 4.189208 5.156161 35 H 4.551093 3.809521 4.075131 5.572794 4.968533 36 H 3.362497 2.986333 5.339819 4.149280 3.837069 37 H 4.553004 4.616685 4.323594 5.522057 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591189 7.109605 3.980428 5.090108 43 H 7.567211 8.278963 2.219678 8.921794 9.548361 44 H 5.483426 4.605834 7.994876 5.958155 5.140189 45 H 9.245730 9.484180 2.740927 10.617961 10.833673 46 H 7.274395 6.487870 2.665989 8.525307 7.850750 47 H 11.234237 11.094221 4.655314 12.600596 12.476502 48 H 9.696824 8.688765 4.628169 10.915098 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859907 2.536360 9.745297 0.000000 25 C 2.089800 7.649702 5.229694 8.000086 0.000000 26 C 8.956159 3.029971 11.059051 1.403609 9.169467 27 C 7.982721 3.768180 9.669795 1.403615 7.768186 28 C 10.003121 4.411596 12.148171 2.425137 10.004591 29 C 9.138535 4.951271 10.892317 2.425992 8.732598 30 C 10.088180 5.212570 12.075770 2.799652 9.808567 31 C 11.323489 6.617429 13.335115 4.228213 10.894382 32 H 4.797788 4.233791 4.856990 5.688928 5.924569 33 H 3.247337 3.775204 6.101400 4.630883 3.889929 34 H 2.645798 4.497220 5.139896 5.981291 4.132591 35 H 6.304745 4.871474 5.719493 4.864051 6.452097 36 H 5.961839 5.803191 4.323035 6.375248 6.415447 37 H 6.876154 4.697793 5.948928 5.370464 7.496866 38 H 3.671177 5.579692 5.076068 5.536369 3.129334 39 H 4.554644 7.206484 3.375042 7.309911 4.103667 40 H 4.637371 8.530626 2.164082 9.965340 5.932466 41 H 5.520201 9.390012 2.146713 9.746081 5.204373 42 H 1.080769 6.922282 4.803369 8.247426 3.149698 43 H 7.584221 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478647 5.778258 8.578740 1.081214 45 H 9.135258 2.738689 11.322552 2.164548 9.573059 46 H 7.324602 4.028949 8.748527 2.148134 7.000844 47 H 10.886043 5.076699 13.148450 3.409854 10.946975 48 H 9.440775 5.892828 11.027258 3.411061 8.805967 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731536 4.910523 6.825361 6.149746 7.007728 34 H 7.024385 6.427562 8.244156 7.740409 8.562643 35 H 6.187674 4.660755 7.125539 5.841383 6.979675 36 H 7.661091 6.340293 8.715449 7.574316 8.680293 37 H 6.510415 5.573888 7.606951 6.818154 7.743855 38 H 6.874747 5.163519 7.721818 6.239494 7.448182 39 H 8.704008 6.881463 9.575352 7.946204 9.241390 40 H 11.149885 10.190491 12.375366 11.514549 12.545506 41 H 11.133037 9.363880 12.047859 10.426334 11.729278 42 H 9.279019 8.530643 10.407921 9.744410 10.622064 43 H 2.927628 4.311126 4.259504 5.312227 5.292656 44 H 9.750794 8.196482 10.477630 9.042396 10.155635 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322574 3.301125 0.000000 34 H 9.925575 2.578087 1.778482 0.000000 35 H 8.218940 3.061666 4.289300 4.727586 0.000000 36 H 9.955204 2.501238 4.743044 4.520135 1.775669 37 H 9.049730 2.483912 4.905945 4.855760 1.774302 38 H 8.613343 4.033232 2.566555 3.473929 3.486811 39 H 10.381138 4.310105 4.507687 4.621380 3.490809 40 H 13.895149 4.521077 6.126002 4.662601 6.452907 41 H 12.859396 5.808305 6.570002 6.159629 5.525931 42 H 11.905201 4.726799 3.641128 2.544267 6.711845 43 H 6.626688 5.172364 4.590707 5.262715 5.934191 44 H 11.147119 6.857673 4.779879 5.184206 7.047450 45 H 4.583094 6.842693 5.943357 7.047385 6.647488 46 H 4.597680 5.562934 4.412229 5.915257 3.817455 47 H 2.673675 8.957272 7.720346 9.090142 8.141648 48 H 2.673386 8.041527 6.636329 8.266534 6.066360 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133478 4.671953 2.394814 0.000000 40 H 4.961522 6.181009 6.006832 4.954202 0.000000 41 H 4.504958 6.274167 4.731747 2.501129 4.303173 42 H 6.195794 7.016030 4.496750 5.225014 4.233959 43 H 6.849210 5.674943 6.556672 8.261193 9.375903 44 H 7.091620 8.242643 3.648090 4.460365 6.723916 45 H 7.970094 6.712332 7.409539 9.223192 11.207070 46 H 5.513613 4.974516 4.242479 5.853896 9.416096 47 H 9.700360 8.515568 8.757390 10.637760 13.290271 48 H 7.821817 7.237753 6.324335 7.910287 11.839785 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432905 7.586893 0.000000 44 H 5.409545 4.166842 9.274836 0.000000 45 H 11.589672 9.337617 2.281341 10.236749 0.000000 46 H 8.334577 7.935158 4.777523 7.400625 4.298856 47 H 13.105026 11.246255 4.716266 11.429172 2.459481 48 H 10.351816 10.135749 6.332062 8.995432 4.963529 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933058931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390462360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2521 2077. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001249 -0.000001734 -0.000001406 2 9 0.000000856 -0.000001191 0.000001001 3 9 -0.000000650 0.000000891 0.000002681 4 8 -0.000000555 0.000000804 0.000000593 5 7 0.000000479 -0.000000587 0.000002241 6 7 0.000000141 -0.000000170 -0.000001352 7 7 -0.000000238 0.000000197 0.000002637 8 7 0.000000313 -0.000000406 0.000003924 9 7 -0.000000804 0.000001232 -0.000003372 10 6 -0.000000003 0.000000058 0.000000551 11 6 0.000000201 -0.000000217 -0.000000541 12 6 0.000000462 -0.000000743 0.000001162 13 6 -0.000000150 0.000000274 0.000001190 14 6 -0.000000377 0.000000563 -0.000001245 15 6 0.000000435 -0.000000610 -0.000001168 16 6 0.000000227 -0.000000387 0.000001433 17 6 -0.000000878 0.000001116 0.000001388 18 6 0.000000546 -0.000000684 -0.000001802 19 6 0.000000056 -0.000000168 0.000001818 20 6 -0.000000991 0.000001327 0.000002016 21 6 0.000000541 -0.000000842 0.000003179 22 6 0.000001161 -0.000001554 -0.000001983 23 6 -0.000000510 0.000000695 0.000002126 24 6 0.000000183 -0.000000314 -0.000002197 25 6 -0.000000227 0.000000176 0.000003791 26 6 0.000000593 -0.000000770 -0.000002798 27 6 -0.000000367 0.000000573 -0.000001870 28 6 0.000000328 -0.000000384 -0.000003102 29 6 -0.000000694 0.000000975 -0.000002211 30 6 -0.000000325 0.000000468 -0.000002754 31 6 -0.000000541 0.000000900 -0.000003149 32 1 0.000000505 -0.000000732 -0.000000579 33 1 0.000000567 -0.000000807 0.000000869 34 1 0.000000929 -0.000001352 0.000001139 35 1 -0.000000730 0.000001070 -0.000001322 36 1 -0.000000601 0.000000834 -0.000000903 37 1 -0.000000218 0.000000350 -0.000002076 38 1 -0.000000603 0.000000794 0.000001290 39 1 -0.000001159 0.000001609 0.000001330 40 1 0.000000451 -0.000000673 0.000001987 41 1 -0.000001441 0.000001994 0.000002294 42 1 0.000001005 -0.000001553 0.000003147 43 1 0.000001525 -0.000002108 -0.000002197 44 1 -0.000000571 0.000000688 0.000004244 45 1 0.000001064 -0.000001435 -0.000003031 46 1 -0.000000637 0.000000935 -0.000001426 47 1 0.000000575 -0.000000744 -0.000003577 48 1 -0.000001123 0.000001642 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000024 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -1.96D-11 DEPred=-5.83D-11 R= 3.35D-01 Trust test= 3.35D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.65725251D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80859 0.19141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 -0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 -0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 -0.00000 0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 0.00000 1.90091 A11 1.93595 0.00000 -0.00000 0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 -0.00000 0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 -0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 0.00000 1.90176 A23 1.88252 0.00000 -0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 0.00000 2.14232 A28 2.10620 0.00000 -0.00000 0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 0.00000 2.03461 A30 1.92329 0.00000 -0.00000 0.00000 -0.00000 1.92329 A31 1.92853 0.00000 -0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 -0.00000 0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 0.00000 1.89372 A36 1.98367 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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 0.000011 0.000004 NO Predicted change in Energy=-2.895096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633131 2.627136 2 9 0 -3.562614 -1.017879 1.751505 3 9 0 -6.953658 -0.906175 -1.480693 4 8 0 -0.769905 0.275548 -1.203635 5 7 0 -2.138737 1.986178 0.763987 6 7 0 1.556312 -1.068448 0.257636 7 7 0 -1.855249 2.696680 -0.349374 8 7 0 -3.726371 3.486134 0.631532 9 7 0 8.613564 0.928118 -1.745824 10 6 0 -1.497813 -0.216168 -0.101793 11 6 0 -0.873095 -1.582567 0.305070 12 6 0 -1.381769 0.793726 1.068036 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802281 -2.536253 -0.888868 15 6 0 0.489296 -1.406008 0.914281 16 6 0 -3.934333 -0.803303 0.467792 17 6 0 -3.417792 -0.208302 -1.772192 18 6 0 2.655888 -0.964241 1.077972 19 6 0 -5.274496 -0.973789 0.158921 20 6 0 -4.752361 -0.368212 -2.134176 21 6 0 -3.260862 2.458883 1.325297 22 6 0 2.411824 -1.233737 2.402341 23 6 0 -5.660375 -0.748562 -1.155941 24 6 0 3.943019 -0.572129 0.491625 25 6 0 -2.836136 3.584627 -0.383379 26 6 0 5.139552 -0.645138 1.221759 27 6 0 3.982842 -0.109136 -0.832832 28 6 0 6.342447 -0.258832 0.652500 29 6 0 5.180356 0.278330 -1.413934 30 6 0 6.367808 0.206445 -0.671247 31 6 0 7.605528 0.604017 -1.263508 32 1 0 -1.531107 -2.008904 1.069148 33 1 0 -0.331248 1.063726 1.198438 34 1 0 -1.765288 0.383514 2.000833 35 1 0 -0.133753 -2.135252 -1.652108 36 1 0 -1.794011 -2.674821 -1.327438 37 1 0 -0.424518 -3.511296 -0.570392 38 1 0 -0.985362 1.225214 -1.278105 39 1 0 -2.686368 0.082952 -2.517842 40 1 0 -5.988726 -1.269215 0.918753 41 1 0 -5.088825 -0.202976 -3.151948 42 1 0 -3.686939 2.036009 2.224017 43 1 0 3.095116 -1.209387 3.239904 44 1 0 -2.900644 4.328057 -1.165795 45 1 0 5.137212 -1.017689 2.241095 46 1 0 3.057367 -0.055765 -1.396090 47 1 0 7.264102 -0.319642 1.222214 48 1 0 5.203992 0.638262 -2.437579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545748 4.266735 6.301749 0.000000 5 N 4.998355 3.467993 6.048781 2.944740 0.000000 6 N 2.562173 5.332692 8.687216 3.058255 4.820843 7 N 5.869886 4.596383 6.344622 2.787403 1.350834 8 N 7.094543 4.644060 5.845448 4.734596 2.188148 9 N 9.345254 12.817079 15.677159 9.421746 11.091917 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593758 2.916355 6.358587 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110531 6.391154 2.829549 4.997042 15 C 1.749197 4.155666 7.834750 2.983083 4.293725 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255101 9.944522 4.298705 5.638439 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883941 3.515762 5.730090 4.167411 1.340777 22 C 1.712540 6.013658 10.143841 5.040278 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623681 11.078773 5.079775 6.603550 25 C 7.016622 5.125286 6.190750 3.986494 2.087547 26 C 4.702805 8.726240 12.394238 6.453827 7.752863 27 C 4.966828 8.027360 10.984627 4.782685 6.664376 28 C 6.077176 9.994708 13.481690 7.369962 8.773995 29 C 6.285540 9.388274 12.191875 5.953977 7.824910 30 C 6.759532 10.294755 13.392334 7.157874 8.808443 31 C 8.184086 11.681106 14.638913 8.382085 10.048474 32 H 2.797449 2.361093 6.092764 3.311147 4.052533 33 H 3.241737 3.883386 7.410436 2.565852 2.075255 34 H 3.293179 2.292694 6.379930 3.357240 2.058589 35 H 4.400680 4.958850 6.931892 2.533333 5.181088 36 H 4.822415 3.918329 5.456515 3.125507 5.120333 37 H 3.893446 4.632060 7.088370 3.854928 5.911120 38 H 5.145235 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331751 3.833089 40 H 6.972799 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780651 3.092726 5.749154 4.832919 2.128638 43 H 2.449417 6.824762 11.106477 6.073587 6.613246 44 H 7.958342 6.126000 6.627463 4.578680 3.128731 45 H 4.435366 8.713591 12.651217 6.959358 8.009027 46 H 4.893290 7.393048 10.047437 3.846403 5.986231 47 H 6.780830 10.862111 14.484283 8.413338 9.692274 48 H 7.109437 9.856196 12.292655 6.110779 8.122966 6 7 8 9 10 6 N 0.000000 7 N 5.116972 0.000000 8 N 6.985038 2.255330 0.000000 9 N 7.602955 10.708591 12.824557 0.000000 10 C 3.191121 2.945122 4.383068 10.307869 0.000000 11 C 2.483664 4.439018 5.825762 10.025288 1.556553 12 C 3.571661 2.419601 3.596771 10.384726 1.549791 13 C 4.631377 3.311416 4.125777 11.733296 1.531780 14 C 3.005310 5.365015 6.865207 10.069477 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501059 4.152136 4.297596 12.858757 2.570172 17 C 5.440751 3.592335 4.418368 12.084936 2.544919 18 C 1.375819 5.982476 7.793483 6.859209 4.382316 19 C 6.832178 5.042020 4.744573 14.146502 3.860738 20 C 6.783100 4.579556 4.853636 13.434255 3.840023 21 C 6.065240 2.199277 1.324105 12.360300 3.507253 22 C 2.314948 6.420906 7.942946 7.768042 4.753041 23 C 7.360781 5.196078 4.986792 14.384177 4.326846 24 C 2.448970 6.709121 8.678054 5.391744 5.484661 25 C 6.430833 1.323535 1.353612 11.832536 4.039362 26 C 3.734747 7.909706 9.798999 4.832229 6.781624 27 C 2.827975 6.495355 8.631471 4.832498 5.530231 28 C 4.870162 8.771603 10.742732 3.509812 7.876576 29 C 4.212084 7.515414 9.685233 3.509885 6.823795 30 C 5.063464 8.597880 10.693271 2.592093 7.897524 31 C 6.457866 9.732481 11.845240 1.163531 9.213746 32 H 3.327937 4.925423 5.933476 10.929982 2.141521 33 H 2.999026 2.717506 4.209074 9.417894 2.165549 34 H 4.022432 3.298834 3.917536 11.047832 2.202771 35 H 2.764329 5.292281 7.051376 9.268687 2.819046 36 H 4.039500 5.460163 6.747514 11.021516 2.763134 37 H 3.252203 6.374544 7.830127 10.137896 3.497058 38 H 3.752265 1.945368 4.033808 9.614905 1.929741 39 H 5.198974 3.496368 4.752033 11.357762 2.709138 40 H 7.576608 5.867036 5.273907 15.005170 4.724270 41 H 7.518787 5.168988 5.457155 13.820710 4.711580 42 H 6.402811 3.227060 2.154165 12.972642 3.908192 43 H 3.358825 7.255783 8.682408 7.738196 5.766144 44 H 7.142330 2.102566 2.149661 12.019692 4.873399 45 H 4.093841 8.330761 10.071655 5.636196 7.082028 46 H 2.452244 5.727596 7.916780 5.653464 4.738206 47 H 5.836950 9.732967 11.645743 3.491018 8.861989 48 H 4.845886 7.643989 9.863124 3.491092 7.148436 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560773 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403773 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851790 5.829124 20 C 4.740600 4.792197 2.440261 4.674861 6.151835 21 C 4.803709 2.523871 3.402006 5.991538 5.400926 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074266 5.062726 2.795202 5.183458 6.522002 24 C 4.924504 5.527312 6.982490 5.318028 3.578016 25 C 5.570224 3.465678 4.006425 6.469719 6.135867 26 C 6.153943 6.679939 8.288187 6.583043 4.722113 27 C 5.200571 5.762595 6.971111 5.365766 4.115719 28 C 7.344183 7.806667 9.382508 7.655691 5.970253 29 C 6.562178 7.034720 8.236533 6.632460 5.501238 30 C 7.522263 7.964041 9.362690 7.679840 6.298477 31 C 8.895428 9.286743 10.656455 8.982924 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088794 2.861093 4.219335 3.076708 35 H 2.163940 4.187558 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161830 5.049957 3.426965 5.636674 6.479468 41 H 5.623756 5.704730 3.426533 5.379607 7.006921 42 H 4.969323 2.862406 3.711435 6.238340 5.568108 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798487 7.183214 6.978389 45 H 6.339643 6.866907 8.569956 6.883334 4.849160 46 H 4.546823 5.147764 6.111164 4.615949 3.708902 47 H 8.285536 8.718626 10.374657 8.627663 6.868261 48 H 7.027460 7.462289 8.476176 6.967881 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439583 4.090591 6.840093 4.147094 4.710093 22 C 6.648418 7.243112 1.373371 8.011244 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880779 7.709655 1.467740 9.232260 9.085485 25 C 4.602658 4.080863 7.279428 5.197966 4.728863 26 C 9.106529 9.076493 2.508205 10.473302 10.449351 27 C 8.053269 7.460671 2.478545 9.350375 8.835405 28 C 10.292850 10.057035 3.777479 11.649384 11.439942 29 C 9.369545 8.619357 3.758526 10.646390 9.979761 30 C 10.413986 9.856068 4.267157 11.731385 11.230697 31 C 11.753567 11.064909 5.695692 13.054034 12.426613 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612498 5.446813 5.718653 34 H 2.909210 4.161338 4.713269 4.189207 5.156161 35 H 4.551096 3.809524 4.075132 5.572797 4.968537 36 H 3.362501 2.986333 5.339820 4.149284 3.837070 37 H 4.553005 4.616685 4.323597 5.522059 5.572668 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347718 4.591193 7.109597 3.980432 5.090112 43 H 7.567209 8.278964 2.219678 8.921792 9.548361 44 H 5.483427 4.605835 7.994871 5.958156 5.140190 45 H 9.245729 9.484181 2.740927 10.617959 10.833673 46 H 7.274389 6.487866 2.665989 8.525302 7.850748 47 H 11.234234 11.094221 4.655314 12.600593 12.476502 48 H 9.696818 8.688761 4.628169 10.915092 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711890 8.834996 0.000000 24 C 7.859895 2.536360 9.745295 0.000000 25 C 2.089800 7.649703 5.229695 8.000075 0.000000 26 C 8.956151 3.029971 11.059050 1.403609 9.169459 27 C 7.982700 3.768179 9.669793 1.403615 7.768163 28 C 10.003108 4.411596 12.148169 2.425137 10.004579 29 C 9.138510 4.951270 10.892315 2.425992 8.732571 30 C 10.088159 5.212569 12.075767 2.799652 9.808546 31 C 11.323466 6.617428 13.335113 4.228213 10.894357 32 H 4.797789 4.233791 4.856989 5.688929 5.924570 33 H 3.247337 3.775204 6.101400 4.630871 3.889929 34 H 2.645799 4.497218 5.139895 5.981281 4.132591 35 H 6.304747 4.871473 5.719497 4.864054 6.452098 36 H 5.961843 5.803191 4.323038 6.375250 6.415447 37 H 6.876156 4.697792 5.948930 5.370471 7.496866 38 H 3.671177 5.579695 5.076068 5.536364 3.129334 39 H 4.554647 7.206486 3.375042 7.309911 4.103669 40 H 4.637373 8.530623 2.164082 9.965337 5.932467 41 H 5.520205 9.390012 2.146713 9.746082 5.204375 42 H 1.080769 6.922279 4.803374 8.247413 3.149698 43 H 7.584219 1.081200 9.807876 2.945858 8.443370 44 H 3.135141 8.478648 5.778259 8.578729 1.081214 45 H 9.135256 2.738689 11.322552 2.164548 9.573059 46 H 7.324576 4.028948 8.748523 2.148134 7.000815 47 H 10.886032 5.076699 13.148449 3.409854 10.946965 48 H 9.440744 5.892827 11.027255 3.411061 8.805933 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512714 8.386275 33 H 5.731528 4.910502 6.825350 6.149725 7.007710 34 H 7.024379 6.427547 8.244147 7.740392 8.562629 35 H 6.187673 4.660763 7.125541 5.841392 6.979680 36 H 7.661091 6.340299 8.715451 7.574323 8.680298 37 H 6.510418 5.573902 7.606957 6.818169 7.743866 38 H 6.874745 5.163507 7.721814 6.239480 7.448173 39 H 8.704008 6.881462 9.575352 7.946202 9.241389 40 H 11.149882 10.190486 12.375362 11.514544 12.545502 41 H 11.133038 9.363880 12.047859 10.426333 11.729278 42 H 9.279010 8.530622 10.407908 9.744386 10.622043 43 H 2.927628 4.311124 4.259504 5.312226 5.292655 44 H 9.750787 8.196458 10.477618 9.042369 10.155613 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322555 3.301126 0.000000 34 H 9.925560 2.578088 1.778482 0.000000 35 H 8.218946 3.061666 4.289298 4.727586 0.000000 36 H 9.955210 2.501238 4.743043 4.520136 1.775669 37 H 9.049743 2.483911 4.905944 4.855760 1.774303 38 H 8.613332 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310103 4.507687 4.621380 3.490812 40 H 13.895144 4.521076 6.126002 4.662600 6.452911 41 H 12.859395 5.808304 6.570002 6.159629 5.525935 42 H 11.905178 4.726802 3.641128 2.544267 6.711848 43 H 6.626687 5.172364 4.590708 5.262713 5.934190 44 H 11.147093 6.857673 4.779880 5.184206 7.047450 45 H 4.583095 6.842693 5.943356 7.047383 6.647485 46 H 4.597680 5.562935 4.412204 5.915239 3.817468 47 H 2.673674 8.957273 7.720338 9.090135 8.141648 48 H 2.673386 8.041528 6.636303 8.266514 6.066371 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671953 2.394814 0.000000 40 H 4.961526 6.181011 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731747 2.501129 4.303173 42 H 6.195799 7.016032 4.496751 5.225017 4.233963 43 H 6.849210 5.674942 6.556675 8.261195 9.375900 44 H 7.091619 8.242643 3.648089 4.460366 6.723916 45 H 7.970092 6.712330 7.409541 9.223194 11.207068 46 H 5.513622 4.974534 4.242462 5.853893 9.416091 47 H 9.700361 8.515572 8.757387 10.637761 13.290268 48 H 7.821826 7.237771 6.324318 7.910284 11.839779 41 42 43 44 45 41 H 0.000000 42 H 5.989936 0.000000 43 H 10.432906 7.586889 0.000000 44 H 5.409547 4.166842 9.274837 0.000000 45 H 11.589673 9.337613 2.281343 10.236749 0.000000 46 H 8.334576 7.935134 4.777521 7.400596 4.298856 47 H 13.105026 11.246244 4.716266 11.429163 2.459481 48 H 10.351816 10.135721 6.332060 8.995396 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935886625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393290087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2422 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2394 720. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001259 -0.000001727 -0.000001331 2 9 0.000000836 -0.000001200 0.000001007 3 9 -0.000000687 0.000000882 0.000002663 4 8 -0.000000544 0.000000769 0.000000597 5 7 0.000000360 -0.000000472 0.000002293 6 7 0.000000120 -0.000000196 -0.000001366 7 7 -0.000000200 0.000000208 0.000002687 8 7 0.000000260 -0.000000477 0.000004025 9 7 -0.000000853 0.000001191 -0.000003353 10 6 -0.000000077 0.000000074 0.000000558 11 6 0.000000191 -0.000000287 -0.000000617 12 6 0.000000499 -0.000000744 0.000001195 13 6 -0.000000196 0.000000244 0.000001159 14 6 -0.000000394 0.000000583 -0.000001234 15 6 0.000000473 -0.000000575 -0.000001202 16 6 0.000000273 -0.000000353 0.000001328 17 6 -0.000000801 0.000001116 0.000001479 18 6 0.000000575 -0.000000672 -0.000001824 19 6 0.000000055 -0.000000176 0.000001812 20 6 -0.000000980 0.000001341 0.000001999 21 6 0.000000564 -0.000000938 0.000003193 22 6 0.000001130 -0.000001556 -0.000001950 23 6 -0.000000495 0.000000675 0.000002218 24 6 0.000000201 -0.000000299 -0.000002186 25 6 -0.000000146 0.000000185 0.000003686 26 6 0.000000538 -0.000000756 -0.000002795 27 6 -0.000000382 0.000000537 -0.000001840 28 6 0.000000317 -0.000000390 -0.000003038 29 6 -0.000000735 0.000000965 -0.000002258 30 6 -0.000000374 0.000000449 -0.000002742 31 6 -0.000000388 0.000000969 -0.000003219 32 1 0.000000525 -0.000000730 -0.000000576 33 1 0.000000558 -0.000000806 0.000000875 34 1 0.000000943 -0.000001333 0.000001111 35 1 -0.000000735 0.000001069 -0.000001314 36 1 -0.000000583 0.000000836 -0.000000891 37 1 -0.000000218 0.000000351 -0.000002081 38 1 -0.000000605 0.000000812 0.000001280 39 1 -0.000001173 0.000001612 0.000001332 40 1 0.000000457 -0.000000680 0.000001989 41 1 -0.000001453 0.000002003 0.000002267 42 1 0.000001026 -0.000001522 0.000003084 43 1 0.000001519 -0.000002115 -0.000002206 44 1 -0.000000586 0.000000730 0.000004216 45 1 0.000001073 -0.000001419 -0.000003037 46 1 -0.000000632 0.000000926 -0.000001440 47 1 0.000000599 -0.000000735 -0.000003561 48 1 -0.000001116 0.000001629 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004216 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000022 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 2.64D-11 DEPred=-2.90D-12 R=-9.11D+00 Trust test=-9.11D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.06024365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 0.00000 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-3.14085 D83 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D85 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D86 -3.12641 -0.00000 0.00000 -0.00001 -0.00001 -3.12642 D87 3.13050 0.00000 0.00000 0.00001 0.00001 3.13051 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96769 -0.00000 0.00000 -0.00005 -0.00005 -2.96773 D90 0.17595 -0.00000 0.00000 -0.00005 -0.00005 0.17590 D91 0.18848 -0.00000 0.00000 -0.00005 -0.00005 0.18843 D92 -2.95107 -0.00000 0.00000 -0.00005 -0.00005 -2.95113 D93 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.363388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633072 2.627143 2 9 0 -3.562623 -1.017910 1.751487 3 9 0 -6.953639 -0.906198 -1.480741 4 8 0 -0.769902 0.275598 -1.203602 5 7 0 -2.138779 1.986179 0.764031 6 7 0 1.556324 -1.068436 0.257634 7 7 0 -1.855284 2.696705 -0.349313 8 7 0 -3.726446 3.486098 0.631568 9 7 0 8.613598 0.928006 -1.745867 10 6 0 -1.497816 -0.216145 -0.101776 11 6 0 -0.873086 -1.582544 0.305070 12 6 0 -1.381795 0.793732 1.068069 13 6 0 -2.971740 -0.418631 -0.466324 14 6 0 -0.802265 -2.536214 -0.888880 15 6 0 0.489304 -1.405980 0.914281 16 6 0 -3.934333 -0.803318 0.467775 17 6 0 -3.417779 -0.208273 -1.772194 18 6 0 2.655898 -0.964217 1.077972 19 6 0 -5.274492 -0.973818 0.158888 20 6 0 -4.752342 -0.368194 -2.134193 21 6 0 -3.260927 2.458846 1.325325 22 6 0 2.411828 -1.233687 2.402345 23 6 0 -5.660360 -0.748574 -1.155974 24 6 0 3.943033 -0.572128 0.491619 25 6 0 -2.836191 3.584629 -0.383323 26 6 0 5.139557 -0.645076 1.221774 27 6 0 3.982871 -0.109223 -0.832868 28 6 0 6.342456 -0.258797 0.652505 29 6 0 5.180389 0.278215 -1.413980 30 6 0 6.367832 0.206390 -0.671272 31 6 0 7.605558 0.603932 -1.263544 32 1 0 -1.531094 -2.008896 1.069143 33 1 0 -0.331279 1.063746 1.198482 34 1 0 -1.765314 0.383503 2.000859 35 1 0 -0.133745 -2.135195 -1.652119 36 1 0 -1.793995 -2.674788 -1.327449 37 1 0 -0.424488 -3.511256 -0.570419 38 1 0 -0.985369 1.225263 -1.278061 39 1 0 -2.686352 0.083003 -2.517833 40 1 0 -5.988724 -1.269266 0.918709 41 1 0 -5.088798 -0.202945 -3.151965 42 1 0 -3.687012 2.035946 2.224029 43 1 0 3.095116 -1.209329 3.239910 44 1 0 -2.900701 4.328071 -1.165728 45 1 0 5.137208 -1.017554 2.241136 46 1 0 3.057403 -0.055897 -1.396142 47 1 0 7.264104 -0.319560 1.222238 48 1 0 5.204036 0.638078 -2.437649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454819 0.000000 3 F 8.770992 4.686018 0.000000 4 O 4.545721 4.266732 6.301750 0.000000 5 N 4.998323 3.467989 6.048778 2.944740 0.000000 6 N 2.562173 5.332707 8.687216 3.058261 4.820881 7 N 5.869849 4.596382 6.344624 2.787405 1.350834 8 N 7.094514 4.644044 5.845415 4.734587 2.188148 9 N 9.345257 12.817115 15.677163 9.421770 11.092021 10 C 3.815800 2.888051 5.669543 1.409145 2.451670 11 C 2.840294 3.105567 6.373358 2.395710 3.814238 12 C 3.593728 2.916353 6.358587 2.409018 1.444781 13 C 4.998336 2.372122 4.137907 2.423556 2.826784 14 C 3.952750 4.110518 6.391138 2.829555 4.997041 15 C 1.749198 4.155674 7.834750 2.983074 4.293732 16 C 5.234937 1.353564 3.594928 3.737805 3.330627 17 C 6.233192 3.618400 3.615847 2.751124 3.589414 18 C 2.536747 6.255118 9.944525 4.298700 5.638468 19 C 6.554626 2.338549 2.347870 4.869163 4.354362 20 C 7.394285 4.115346 2.358422 4.140084 4.557794 21 C 5.883916 3.515746 5.730065 4.167404 1.340777 22 C 1.712540 6.013670 10.143844 5.040257 5.810303 23 C 7.505853 3.595327 1.342716 4.996777 4.854568 24 C 3.975754 7.623704 11.078775 5.079780 6.603603 25 C 7.016587 5.125279 6.190737 3.986489 2.087546 26 C 4.702805 8.726255 12.394239 6.453820 7.752883 27 C 4.966830 8.027395 10.984632 4.782716 6.664487 28 C 6.077177 9.994728 13.481691 7.369962 8.774035 29 C 6.285543 9.388311 12.191879 5.954009 7.825030 30 C 6.759534 10.294786 13.392337 7.157891 8.808529 31 C 8.184089 11.681140 14.638916 8.382107 10.048570 32 H 2.797453 2.361092 6.092770 3.311147 4.052529 33 H 3.241700 3.883386 7.410436 2.565847 2.075255 34 H 3.293154 2.292697 6.379935 3.357239 2.058589 35 H 4.400695 4.958837 6.931865 2.533335 5.181087 36 H 4.822427 3.918308 5.456495 3.125521 5.120330 37 H 3.893474 4.632053 7.088358 3.854931 5.911120 38 H 5.145204 4.566423 6.340698 0.976644 2.465661 39 H 6.426905 4.495215 4.501535 2.331754 3.833086 40 H 6.972806 2.577338 2.611559 5.841825 5.044197 41 H 8.346993 5.199734 2.600997 4.762142 5.369349 42 H 5.780631 3.092702 5.749120 4.832909 2.128637 43 H 2.449415 6.824774 11.106481 6.073563 6.613237 44 H 7.958307 6.125993 6.627450 4.578677 3.128730 45 H 4.435367 8.713599 12.651218 6.959339 8.009009 46 H 4.893293 7.393090 10.047443 3.846455 5.986378 47 H 6.780830 10.862127 14.484282 8.413332 9.692295 48 H 7.109440 9.856240 12.292661 6.110826 8.123119 6 7 8 9 10 6 N 0.000000 7 N 5.117005 0.000000 8 N 6.985075 2.255331 0.000000 9 N 7.602955 10.708695 12.824692 0.000000 10 C 3.191136 2.945123 4.383056 10.307901 0.000000 11 C 2.483664 4.439020 5.825753 10.025287 1.556554 12 C 3.571698 2.419601 3.596770 10.384804 1.549791 13 C 4.631385 3.311417 4.125755 11.733317 1.531779 14 C 3.005296 5.365018 6.865190 10.069445 2.546771 15 C 1.297556 4.891399 6.464124 8.861604 2.529175 16 C 5.501069 4.152137 4.297573 12.858782 2.570170 17 C 5.440752 3.592336 4.418339 12.084943 2.544919 18 C 1.375820 5.982495 7.793516 6.859210 4.382323 19 C 6.832184 5.042022 4.744546 14.146521 3.860737 20 C 6.783099 4.579557 4.853603 13.434258 3.840022 21 C 6.065278 2.199278 1.324105 12.360422 3.507243 22 C 2.314947 6.420891 7.942948 7.768046 4.753034 23 C 7.360783 5.196081 4.986760 14.384185 4.326845 24 C 2.448969 6.709166 8.678116 5.391746 5.484677 25 C 6.430866 1.323535 1.353612 11.832660 4.039356 26 C 3.734750 7.909716 9.799028 4.832230 6.781629 27 C 2.827970 6.495468 8.631597 4.832499 5.530267 28 C 4.870164 8.771634 10.742787 3.509812 7.876587 29 C 4.212079 7.515538 9.685375 3.509886 6.823833 30 C 5.063463 8.597963 10.693378 2.592093 7.897549 31 C 6.457866 9.732576 11.845364 1.163531 9.213775 32 H 3.327936 4.925423 5.933464 10.929979 2.141522 33 H 2.999074 2.717501 4.209077 9.417985 2.165548 34 H 4.022467 3.298834 3.917536 11.047908 2.202772 35 H 2.764319 5.292283 7.051359 9.268657 2.819044 36 H 4.039491 5.460169 6.747491 11.021488 2.763136 37 H 3.252177 6.374546 7.830112 10.137836 3.497058 38 H 3.752281 1.945370 4.033802 9.614956 1.929741 39 H 5.198974 3.496368 4.752007 11.357765 2.709139 40 H 7.576616 5.867038 5.273883 15.005192 4.724268 41 H 7.518782 5.168989 5.457121 13.820703 4.711579 42 H 6.402849 3.227061 2.154165 12.972765 3.908179 43 H 3.358825 7.255762 8.682407 7.738205 5.766135 44 H 7.142361 2.102566 2.149661 12.019821 4.873394 45 H 4.093849 8.330731 10.071641 5.636195 7.082022 46 H 2.452233 5.727753 7.916940 5.653466 4.738257 47 H 5.836953 9.732977 11.645776 3.491017 8.861994 48 H 4.845879 7.644154 9.863306 3.491094 7.148484 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529711 3.905643 3.060936 0.000000 15 C 1.502804 2.891954 3.854835 2.489371 0.000000 16 C 3.163053 3.070240 1.395389 3.827961 4.486773 17 C 3.560774 3.635428 1.395885 3.611158 4.890495 18 C 3.665164 4.403800 5.861128 4.277683 2.217223 19 C 4.445705 4.370804 2.449854 4.851774 5.829127 20 C 4.740599 4.792196 2.440261 4.674849 6.151832 21 C 4.803701 2.523870 3.401986 5.991523 5.400932 22 C 3.912917 4.503587 6.154379 4.781122 2.437235 23 C 5.074264 5.062726 2.795203 5.183443 6.522002 24 C 4.924504 5.527356 6.982500 5.318013 3.578016 25 C 5.570220 3.465676 4.006414 6.469711 6.135868 26 C 6.153947 6.679957 8.288190 6.583048 4.722116 27 C 5.200566 5.762684 6.971133 5.365720 4.115716 28 C 7.344185 7.806700 9.382514 7.655686 5.970255 29 C 6.562173 7.034813 8.236556 6.632412 5.501236 30 C 7.522262 7.964107 9.362706 7.679813 6.298477 31 C 8.895427 9.286816 10.656474 8.982894 7.708679 32 H 1.094787 2.806602 2.638572 2.154788 2.114118 33 H 2.845100 1.092474 3.455583 4.187913 2.617952 34 H 2.745380 1.088793 2.861096 4.219336 3.076719 35 H 2.163940 4.187561 3.522346 1.090994 2.739772 36 H 2.169375 4.235451 2.686795 1.093194 3.442191 37 H 2.165098 4.704679 4.007949 1.093088 2.733411 38 H 3.225320 2.418201 2.703141 3.785986 3.728868 39 H 3.745766 3.881456 2.131143 3.614356 4.907267 40 H 5.161827 5.049957 3.426965 5.636656 6.479472 41 H 5.623755 5.704729 3.426532 5.379597 7.006916 42 H 4.969312 2.862405 3.711410 6.238318 5.568115 43 H 4.949667 5.363943 7.153190 5.830705 3.498211 44 H 6.419489 4.448424 4.798478 7.183208 6.978389 45 H 6.339652 6.866895 8.569952 6.883362 4.849168 46 H 4.546813 5.147882 6.111195 4.615877 3.708896 47 H 8.285540 8.718644 10.374659 8.627669 6.868264 48 H 7.027452 7.462403 8.476206 6.967817 6.135333 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620375 6.751625 0.000000 19 C 1.385823 2.786130 7.983476 0.000000 20 C 2.762011 1.392004 8.096620 2.428506 0.000000 21 C 3.439562 4.090569 6.840129 4.147071 4.710068 22 C 6.648423 7.243104 1.373371 8.011250 8.523765 23 C 2.370385 2.387640 8.613778 1.388701 1.387840 24 C 7.880794 7.709655 1.467740 9.232271 9.085484 25 C 4.602648 4.080847 7.279452 5.197956 4.728847 26 C 9.106538 9.076488 2.508205 10.473309 10.449346 27 C 8.053294 7.460681 2.478544 9.350394 8.835408 28 C 10.292862 10.057032 3.777479 11.649394 11.439938 29 C 9.369572 8.619367 3.758526 10.646410 9.979764 30 C 10.414007 9.856072 4.267158 11.731401 11.230697 31 C 11.753591 11.064915 5.695693 13.054052 12.426614 32 H 2.755108 3.856814 4.315360 3.989107 4.830083 33 H 4.123331 4.468716 3.612532 5.446813 5.718650 34 H 2.909215 4.161341 4.713299 4.189212 5.156164 35 H 4.551078 3.809505 4.075131 5.572775 4.968513 36 H 3.362480 2.986330 5.339817 4.149260 3.837060 37 H 4.552997 4.616681 4.323584 5.522048 5.572660 38 H 3.982395 2.866324 4.858347 5.029647 4.178774 39 H 3.355127 1.084346 6.524271 3.870423 2.149203 40 H 2.154292 3.869938 8.651469 1.083857 3.414789 41 H 3.846525 2.167050 8.857326 3.404479 1.084606 42 H 3.347689 4.591166 7.109637 3.980399 5.090080 43 H 7.567215 8.278955 2.219678 8.921799 9.548355 44 H 5.483419 4.605821 7.994892 5.958147 5.140175 45 H 9.245732 9.484173 2.740929 10.617964 10.833668 46 H 7.274420 6.487882 2.665988 8.525325 7.850755 47 H 11.234243 11.094215 4.655315 12.600601 12.476496 48 H 9.696850 8.688776 4.628169 10.915116 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853825 0.000000 23 C 4.711865 8.834998 0.000000 24 C 7.859956 2.536361 9.745299 0.000000 25 C 2.089801 7.649694 5.229682 8.000127 0.000000 26 C 8.956181 3.029970 11.059051 1.403609 9.169476 27 C 7.982818 3.768183 9.669802 1.403615 7.768284 28 C 10.003161 4.411597 12.148172 2.425137 10.004620 29 C 9.138641 4.951275 10.892324 2.425993 8.732708 30 C 10.088259 5.212573 12.075774 2.799653 9.808642 31 C 11.323579 6.617433 13.335120 4.228215 10.894469 32 H 4.797778 4.233793 4.856995 5.688928 5.924564 33 H 3.247342 3.775199 6.101399 4.630927 3.889928 34 H 2.645799 4.497222 5.139900 5.981326 4.132591 35 H 6.304733 4.871481 5.719472 4.864042 6.452089 36 H 5.961820 5.803195 4.323018 6.375239 6.415438 37 H 6.876144 4.697801 5.948920 5.370441 7.496859 38 H 3.671173 5.579674 5.076070 5.536382 3.129330 39 H 4.554628 7.206473 3.375042 7.309907 4.103653 40 H 4.637352 8.530634 2.164082 9.965351 5.932458 41 H 5.520179 9.390004 2.146713 9.746075 5.204358 42 H 1.080769 6.922293 4.803340 8.247477 3.149699 43 H 7.584223 1.081200 9.807878 2.945861 8.443356 44 H 3.135141 8.478635 5.778247 8.578779 1.081214 45 H 9.135247 2.738685 11.322552 2.164548 9.573033 46 H 7.324726 4.028953 8.748536 2.148133 7.000977 47 H 10.886066 5.076698 13.148449 3.409854 10.946984 48 H 9.440909 5.892833 11.027266 3.411061 8.806115 26 27 28 29 30 26 C 0.000000 27 C 2.417978 0.000000 28 C 1.385729 2.792194 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411176 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451564 1.428562 32 H 6.810351 6.134346 8.076460 7.512708 8.386273 33 H 5.731550 4.910614 6.825390 6.149838 7.007791 34 H 7.024400 6.427629 8.244182 7.740478 8.562694 35 H 6.187684 4.660714 7.125541 5.841342 6.979655 36 H 7.661097 6.340261 8.715449 7.574282 8.680275 37 H 6.510418 5.573824 7.606941 6.818089 7.743815 38 H 6.874741 5.163570 7.721822 6.239547 7.448212 39 H 8.704000 6.881467 9.575345 7.946208 9.241389 40 H 11.149893 10.190507 12.375375 11.514566 12.545521 41 H 11.133029 9.363876 12.047850 10.426328 11.729270 42 H 9.279047 8.530737 10.407966 9.744513 10.622144 43 H 2.927626 4.311133 4.259506 5.312236 5.292663 44 H 9.750800 8.196580 10.477656 9.042510 10.155710 45 H 1.085285 3.406914 2.133561 3.878242 3.390369 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322643 3.301123 0.000000 34 H 9.925631 2.578085 1.778482 0.000000 35 H 8.218918 3.061667 4.289309 4.727589 0.000000 36 H 9.955183 2.501236 4.743047 4.520132 1.775669 37 H 9.049687 2.483914 4.905950 4.855762 1.774302 38 H 8.613378 4.033232 2.566551 3.473929 3.486813 39 H 10.381137 4.310111 4.507684 4.621383 3.490798 40 H 13.895165 4.521079 6.126002 4.662605 6.452889 41 H 12.859388 5.808311 6.569999 6.159632 5.525911 42 H 11.905291 4.726784 3.641135 2.544267 6.711829 43 H 6.626696 5.172365 4.590696 5.262713 5.934199 44 H 11.147209 6.857668 4.779877 5.184206 7.047442 45 H 4.583094 6.842702 5.943340 7.047375 6.647518 46 H 4.597681 5.562925 4.412351 5.915343 3.817385 47 H 2.673675 8.957276 7.720359 9.090156 8.141659 48 H 2.673387 8.041519 6.636442 8.266620 6.066301 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983304 4.821820 0.000000 39 H 3.133485 4.671953 2.394814 0.000000 40 H 4.961499 6.180999 6.006832 4.954202 0.000000 41 H 4.504953 6.274161 4.731747 2.501128 4.303173 42 H 6.195767 7.016014 4.496745 5.224994 4.233930 43 H 6.849215 5.674953 6.556650 8.261181 9.375912 44 H 7.091614 8.242637 3.648086 4.460351 6.723908 45 H 7.970118 6.712365 7.409515 9.223183 11.207075 46 H 5.513562 4.974423 4.242560 5.853905 9.416115 47 H 9.700368 8.515573 8.757383 10.637751 13.290279 48 H 7.821768 7.237666 6.324410 7.910294 11.839805 41 42 43 44 45 41 H 0.000000 42 H 5.989904 0.000000 43 H 10.432897 7.586903 0.000000 44 H 5.409530 4.166842 9.274819 0.000000 45 H 11.589665 9.337613 2.281329 10.236719 0.000000 46 H 8.334575 7.935274 4.777532 7.400761 4.298856 47 H 13.105016 11.246285 4.716264 11.429178 2.459479 48 H 10.351812 10.135878 6.332072 8.995587 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865713 0.0628060 0.0601893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1930167646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1387570352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001050 -0.000001732 -0.000001672 2 9 0.000000694 -0.000001214 0.000000967 3 9 -0.000000634 0.000000863 0.000002720 4 8 -0.000000492 0.000000603 0.000000318 5 7 0.000000669 -0.000000953 0.000002430 6 7 0.000000316 0.000000051 -0.000001385 7 7 -0.000000230 0.000000244 0.000002685 8 7 0.000000575 -0.000000117 0.000003891 9 7 -0.000000841 0.000001278 -0.000003408 10 6 0.000000204 -0.000000171 0.000000810 11 6 0.000000081 0.000000075 -0.000000598 12 6 0.000000658 -0.000000537 0.000001276 13 6 -0.000000165 0.000000336 0.000000766 14 6 -0.000000351 0.000000312 -0.000001378 15 6 0.000000465 -0.000000778 -0.000000653 16 6 -0.000000062 -0.000000517 0.000001753 17 6 -0.000000941 0.000001099 0.000001349 18 6 0.000000077 -0.000000920 -0.000002024 19 6 0.000000307 -0.000000167 0.000002023 20 6 -0.000001103 0.000001295 0.000002108 21 6 0.000000638 -0.000001030 0.000002968 22 6 0.000001293 -0.000001562 -0.000001737 23 6 -0.000000443 0.000000831 0.000001848 24 6 0.000000454 -0.000000247 -0.000002096 25 6 -0.000000849 0.000000318 0.000003882 26 6 0.000000906 -0.000000759 -0.000002761 27 6 -0.000000371 0.000000770 -0.000002365 28 6 0.000000185 -0.000000497 -0.000002882 29 6 -0.000000629 0.000000916 -0.000002048 30 6 -0.000000288 0.000000623 -0.000003044 31 6 -0.000000790 0.000000731 -0.000002944 32 1 0.000000594 -0.000000708 -0.000000591 33 1 0.000000513 -0.000000771 0.000000941 34 1 0.000000865 -0.000001431 0.000001030 35 1 -0.000000704 0.000001112 -0.000001323 36 1 -0.000000556 0.000000854 -0.000000853 37 1 -0.000000249 0.000000425 -0.000002052 38 1 -0.000000632 0.000000875 0.000001351 39 1 -0.000001085 0.000001591 0.000001399 40 1 0.000000421 -0.000000685 0.000002006 41 1 -0.000001478 0.000001997 0.000002237 42 1 0.000000984 -0.000001413 0.000003083 43 1 0.000001610 -0.000002066 -0.000002223 44 1 -0.000000521 0.000000686 0.000004204 45 1 0.000001032 -0.000001466 -0.000003019 46 1 -0.000000586 0.000000940 -0.000001404 47 1 0.000000590 -0.000000758 -0.000003546 48 1 -0.000001180 0.000001674 -0.000002038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004204 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000101 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 1.82D-12 DEPred=-1.36D-11 R=-1.33D-01 Trust test=-1.33D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.22599901D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25563 0.74437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 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0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 -0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 -0.00000 0.00000 2.07477 A47 2.20620 -0.00000 -0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 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0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 -0.00000 0.00000 2.10086 A75 2.08933 -0.00000 -0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 -0.00000 0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 -0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 -0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 -0.00000 0.00000 -0.00000 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 0.00000 -0.76850 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0.00293 D80 -3.13630 0.00000 0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 0.00000 0.00000 -0.00000 0.00000 0.00083 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 0.00000 0.00000 -0.00000 0.00000 3.13572 D84 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D85 0.00296 -0.00000 -0.00000 0.00000 -0.00000 0.00296 D86 -3.12642 0.00000 0.00000 -0.00000 0.00000 -3.12642 D87 3.13051 -0.00000 -0.00001 0.00000 -0.00001 3.13050 D88 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D89 -2.96773 0.00000 0.00003 -0.00000 0.00003 -2.96770 D90 0.17590 0.00000 0.00004 -0.00000 0.00003 0.17593 D91 0.18843 0.00000 0.00004 -0.00000 0.00004 0.18847 D92 -2.95113 0.00000 0.00004 -0.00000 0.00004 -2.95109 D93 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 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3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.222851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633116 2.627138 2 9 0 -3.562616 -1.017889 1.751500 3 9 0 -6.953653 -0.906181 -1.480706 4 8 0 -0.769904 0.275561 -1.203626 5 7 0 -2.138749 1.986179 0.763998 6 7 0 1.556315 -1.068444 0.257635 7 7 0 -1.855258 2.696687 -0.349359 8 7 0 -3.726389 3.486127 0.631542 9 7 0 8.613572 0.928089 -1.745836 10 6 0 -1.497814 -0.216162 -0.101789 11 6 0 -0.873092 -1.582561 0.305070 12 6 0 -1.381776 0.793727 1.068045 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802277 -2.536243 -0.888871 15 6 0 0.489298 -1.406001 0.914281 16 6 0 -3.934333 -0.803308 0.467787 17 6 0 -3.417789 -0.208294 -1.772192 18 6 0 2.655891 -0.964235 1.077972 19 6 0 -5.274495 -0.973798 0.158912 20 6 0 -4.752356 -0.368207 -2.134180 21 6 0 -3.260879 2.458875 1.325304 22 6 0 2.411825 -1.233724 2.402342 23 6 0 -5.660371 -0.748566 -1.155950 24 6 0 3.943023 -0.572128 0.491623 25 6 0 -2.836150 3.584629 -0.383364 26 6 0 5.139554 -0.645122 1.221763 27 6 0 3.982849 -0.109159 -0.832842 28 6 0 6.342449 -0.258823 0.652501 29 6 0 5.180365 0.278299 -1.413947 30 6 0 6.367815 0.206430 -0.671254 31 6 0 7.605536 0.603995 -1.263518 32 1 0 -1.531103 -2.008902 1.069147 33 1 0 -0.331257 1.063731 1.198450 34 1 0 -1.765296 0.383511 2.000840 35 1 0 -0.133750 -2.135237 -1.652111 36 1 0 -1.794006 -2.674812 -1.327441 37 1 0 -0.424509 -3.511285 -0.570399 38 1 0 -0.985364 1.225227 -1.278093 39 1 0 -2.686364 0.082966 -2.517839 40 1 0 -5.988726 -1.269231 0.918741 41 1 0 -5.088818 -0.202967 -3.151952 42 1 0 -3.686958 2.035995 2.224021 43 1 0 3.095116 -1.209372 3.239906 44 1 0 -2.900658 4.328061 -1.165778 45 1 0 5.137211 -1.017653 2.241106 46 1 0 3.057376 -0.055800 -1.396103 47 1 0 7.264102 -0.319620 1.222221 48 1 0 5.204003 0.638213 -2.437598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545741 4.266734 6.301749 0.000000 5 N 4.998347 3.467994 6.048781 2.944740 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820853 7 N 5.869877 4.596385 6.344623 2.787403 1.350834 8 N 7.094536 4.644059 5.845442 4.734594 2.188148 9 N 9.345255 12.817089 15.677160 9.421752 11.091944 10 C 3.815813 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593751 2.916355 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110527 6.391150 2.829551 4.997042 15 C 1.749197 4.155668 7.834750 2.983081 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330631 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255106 9.944523 4.298704 5.638447 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883936 3.515761 5.730085 4.167410 1.340777 22 C 1.712540 6.013662 10.143842 5.040273 5.810307 23 C 7.505853 3.595327 1.342716 4.996777 4.854571 24 C 3.975753 7.623687 11.078773 5.079776 6.603565 25 C 7.016613 5.125287 6.190749 3.986493 2.087547 26 C 4.702805 8.726244 12.394238 6.453825 7.752869 27 C 4.966829 8.027370 10.984628 4.782693 6.664405 28 C 6.077177 9.994714 13.481691 7.369962 8.774006 29 C 6.285541 9.388284 12.191876 5.953985 7.824942 30 C 6.759532 10.294763 13.392334 7.157879 8.808466 31 C 8.184087 11.681116 14.638914 8.382091 10.048499 32 H 2.797450 2.361092 6.092766 3.311147 4.052532 33 H 3.241727 3.883386 7.410436 2.565851 2.075255 34 H 3.293174 2.292695 6.379930 3.357240 2.058589 35 H 4.400684 4.958846 6.931885 2.533333 5.181088 36 H 4.822418 3.918322 5.456510 3.125511 5.120332 37 H 3.893453 4.632057 7.088367 3.854929 5.911120 38 H 5.145227 4.566425 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833088 40 H 6.972801 2.577337 2.611558 5.841825 5.044201 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780647 3.092724 5.749147 4.832918 2.128638 43 H 2.449417 6.824765 11.106479 6.073581 6.613245 44 H 7.958334 6.126001 6.627461 4.578680 3.128731 45 H 4.435366 8.713593 12.651218 6.959353 8.009022 46 H 4.893291 7.393059 10.047438 3.846417 5.986270 47 H 6.780830 10.862116 14.484283 8.413337 9.692279 48 H 7.109438 9.856208 12.292657 6.110792 8.123007 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985048 2.255330 0.000000 9 N 7.602955 10.708618 12.824591 0.000000 10 C 3.191125 2.945122 4.383066 10.307877 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571670 2.419601 3.596771 10.384747 1.549791 13 C 4.631379 3.311417 4.125773 11.733302 1.531780 14 C 3.005306 5.365015 6.865204 10.069469 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501062 4.152137 4.297593 12.858763 2.570172 17 C 5.440751 3.592335 4.418362 12.084938 2.544919 18 C 1.375819 5.982481 7.793492 6.859209 4.382318 19 C 6.832180 5.042021 4.744569 14.146507 3.860738 20 C 6.783100 4.579556 4.853629 13.434256 3.840023 21 C 6.065250 2.199277 1.324105 12.360332 3.507251 22 C 2.314948 6.420902 7.942947 7.768043 4.753039 23 C 7.360782 5.196079 4.986786 14.384179 4.326846 24 C 2.448970 6.709133 8.678070 5.391745 5.484665 25 C 6.430841 1.323535 1.353612 11.832568 4.039361 26 C 3.734748 7.909709 9.799006 4.832230 6.781626 27 C 2.827974 6.495385 8.631504 4.832498 5.530240 28 C 4.870162 8.771611 10.742746 3.509812 7.876579 29 C 4.212082 7.515446 9.685270 3.509885 6.823805 30 C 5.063464 8.597902 10.693299 2.592093 7.897530 31 C 6.457866 9.732506 11.845272 1.163531 9.213754 32 H 3.327937 4.925423 5.933474 10.929981 2.141521 33 H 2.999039 2.717505 4.209075 9.417919 2.165549 34 H 4.022442 3.298834 3.917536 11.047853 2.202771 35 H 2.764326 5.292281 7.051373 9.268679 2.819045 36 H 4.039497 5.460165 6.747510 11.021508 2.763135 37 H 3.252196 6.374544 7.830124 10.137880 3.497058 38 H 3.752269 1.945368 4.033807 9.614918 1.929741 39 H 5.198974 3.496367 4.752027 11.357763 2.709138 40 H 7.576610 5.867038 5.273905 15.005176 4.724270 41 H 7.518786 5.168988 5.457147 13.820708 4.711580 42 H 6.402822 3.227060 2.154165 12.972674 3.908190 43 H 3.358825 7.255779 8.682408 7.738199 5.766142 44 H 7.142338 2.102566 2.149661 12.019725 4.873398 45 H 4.093843 8.330753 10.071650 5.636196 7.082027 46 H 2.452241 5.727638 7.916822 5.653465 4.738220 47 H 5.836951 9.732970 11.645751 3.491018 8.861991 48 H 4.845884 7.644032 9.863171 3.491092 7.148449 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403780 5.861125 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803708 2.523871 3.402003 5.991535 5.400928 22 C 3.912917 4.503590 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527324 6.982493 5.318024 3.578016 25 C 5.570223 3.465677 4.006424 6.469717 6.135867 26 C 6.153944 6.679945 8.288188 6.583044 4.722114 27 C 5.200570 5.762619 6.971117 5.365753 4.115718 28 C 7.344183 7.806676 9.382509 7.655689 5.970253 29 C 6.562176 7.034745 8.236539 6.632447 5.501238 30 C 7.522262 7.964059 9.362694 7.679832 6.298477 31 C 8.895428 9.286763 10.656460 8.982915 7.708679 32 H 1.094787 2.806605 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088794 2.861093 4.219336 3.076712 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745765 3.881455 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711430 6.238336 5.568111 43 H 4.949668 5.363950 7.153193 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183213 6.978389 45 H 6.339645 6.866904 8.569955 6.883341 4.849162 46 H 4.546820 5.147796 6.111172 4.615929 3.708901 47 H 8.285537 8.718631 10.374658 8.627665 6.868262 48 H 7.027457 7.462319 8.476184 6.967864 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090586 6.840103 4.147091 4.710088 22 C 6.648420 7.243110 1.373371 8.011246 8.523770 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232263 9.085485 25 C 4.602657 4.080859 7.279434 5.197966 4.728859 26 C 9.106532 9.076492 2.508205 10.473304 10.449350 27 C 8.053276 7.460674 2.478545 9.350380 8.835406 28 C 10.292853 10.057034 3.777479 11.649387 11.439941 29 C 9.369552 8.619360 3.758526 10.646395 9.979762 30 C 10.413992 9.856069 4.267157 11.731389 11.230697 31 C 11.753574 11.064911 5.695692 13.054039 12.426613 32 H 2.755105 3.856810 4.315359 3.989104 4.830078 33 H 4.123331 4.468718 3.612507 5.446813 5.718653 34 H 2.909211 4.161338 4.713278 4.189208 5.156161 35 H 4.551091 3.809519 4.075132 5.572791 4.968531 36 H 3.362495 2.986333 5.339819 4.149277 3.837068 37 H 4.553003 4.616685 4.323593 5.522056 5.572666 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347714 4.591187 7.109608 3.980427 5.090105 43 H 7.567211 8.278963 2.219678 8.921795 9.548360 44 H 5.483427 4.605832 7.994876 5.958156 5.140187 45 H 9.245730 9.484179 2.740928 10.617960 10.833672 46 H 7.274397 6.487871 2.665989 8.525308 7.850750 47 H 11.234237 11.094220 4.655314 12.600595 12.476500 48 H 9.696826 8.688765 4.628169 10.915099 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711885 8.834997 0.000000 24 C 7.859911 2.536360 9.745296 0.000000 25 C 2.089800 7.649701 5.229693 8.000088 0.000000 26 C 8.956159 3.029971 11.059050 1.403609 9.169464 27 C 7.982731 3.768180 9.669795 1.403615 7.768194 28 C 10.003122 4.411596 12.148170 2.425137 10.004589 29 C 9.138545 4.951271 10.892317 2.425992 8.732606 30 C 10.088185 5.212570 12.075769 2.799652 9.808571 31 C 11.323496 6.617430 13.335115 4.228214 10.894386 32 H 4.797788 4.233792 4.856991 5.688928 5.924569 33 H 3.247338 3.775203 6.101400 4.630886 3.889929 34 H 2.645799 4.497221 5.139896 5.981295 4.132591 35 H 6.304744 4.871475 5.719490 4.864050 6.452096 36 H 5.961838 5.803192 4.323033 6.375247 6.415446 37 H 6.876154 4.697794 5.948927 5.370463 7.496865 38 H 3.671176 5.579690 5.076068 5.536369 3.129333 39 H 4.554642 7.206483 3.375042 7.309910 4.103664 40 H 4.637371 8.530627 2.164082 9.965340 5.932467 41 H 5.520199 9.390011 2.146713 9.746080 5.204371 42 H 1.080769 6.922284 4.803367 8.247430 3.149698 43 H 7.584221 1.081200 9.807877 2.945858 8.443367 44 H 3.135141 8.478645 5.778257 8.578741 1.081214 45 H 9.135253 2.738688 11.322552 2.164548 9.573052 46 H 7.324616 4.028949 8.748527 2.148134 7.000858 47 H 10.886041 5.076699 13.148449 3.409854 10.946970 48 H 9.440788 5.892829 11.027258 3.411061 8.805981 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076459 7.512712 8.386274 33 H 5.731535 4.910533 6.825362 6.149756 7.007733 34 H 7.024386 6.427570 8.244158 7.740416 8.562647 35 H 6.187676 4.660749 7.125540 5.841378 6.979673 36 H 7.661092 6.340289 8.715450 7.574312 8.680291 37 H 6.510417 5.573881 7.606952 6.818147 7.743852 38 H 6.874744 5.163524 7.721816 6.239498 7.448183 39 H 8.704006 6.881463 9.575351 7.946204 9.241389 40 H 11.149885 10.190492 12.375366 11.514550 12.545507 41 H 11.133036 9.363879 12.047857 10.426332 11.729276 42 H 9.279020 8.530653 10.407923 9.744419 10.622070 43 H 2.927627 4.311127 4.259504 5.312228 5.292657 44 H 9.750790 8.196490 10.477627 9.042405 10.155638 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322579 3.301124 0.000000 34 H 9.925580 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501237 4.743044 4.520134 1.775669 37 H 9.049727 2.483912 4.905945 4.855761 1.774302 38 H 8.613345 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310106 4.507686 4.621380 3.490809 40 H 13.895150 4.521077 6.126002 4.662601 6.452905 41 H 12.859394 5.808306 6.570001 6.159628 5.525929 42 H 11.905208 4.726799 3.641129 2.544267 6.711844 43 H 6.626689 5.172364 4.590705 5.262715 5.934192 44 H 11.147122 6.857672 4.779879 5.184206 7.047448 45 H 4.583095 6.842695 5.943352 7.047382 6.647493 46 H 4.597680 5.562932 4.412244 5.915267 3.817445 47 H 2.673675 8.957273 7.720344 9.090142 8.141650 48 H 2.673386 8.041526 6.636341 8.266543 6.066352 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133479 4.671954 2.394813 0.000000 40 H 4.961519 6.181007 6.006832 4.954202 0.000000 41 H 4.504958 6.274167 4.731746 2.501129 4.303173 42 H 6.195793 7.016029 4.496750 5.225012 4.233958 43 H 6.849211 5.674944 6.556669 8.261191 9.375904 44 H 7.091619 8.242642 3.648088 4.460362 6.723917 45 H 7.970099 6.712339 7.409534 9.223191 11.207070 46 H 5.513606 4.974504 4.242488 5.853896 9.416097 47 H 9.700363 8.515572 8.757387 10.637758 13.290272 48 H 7.821811 7.237743 6.324342 7.910286 11.839786 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432904 7.586894 0.000000 44 H 5.409543 4.166842 9.274833 0.000000 45 H 11.589671 9.337613 2.281339 10.236741 0.000000 46 H 8.334576 7.935171 4.777524 7.400639 4.298856 47 H 13.105024 11.246255 4.716265 11.429166 2.459480 48 H 10.351815 10.135762 6.332063 8.995446 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933054957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390458340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2297 2032. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001252 -0.000001723 -0.000001404 2 9 0.000000833 -0.000001204 0.000001051 3 9 -0.000000663 0.000000884 0.000002674 4 8 -0.000000548 0.000000733 0.000000546 5 7 0.000000241 -0.000000535 0.000002418 6 7 0.000000137 -0.000000168 -0.000001435 7 7 -0.000000099 0.000000220 0.000002615 8 7 0.000000265 -0.000000553 0.000004143 9 7 -0.000000838 0.000001197 -0.000003369 10 6 -0.000000038 0.000000007 0.000000603 11 6 0.000000141 -0.000000209 -0.000000637 12 6 0.000000529 -0.000000743 0.000001211 13 6 -0.000000225 0.000000266 0.000001116 14 6 -0.000000369 0.000000559 -0.000001280 15 6 0.000000455 -0.000000611 -0.000001083 16 6 0.000000207 -0.000000350 0.000001265 17 6 -0.000000789 0.000001111 0.000001526 18 6 0.000000498 -0.000000702 -0.000001876 19 6 0.000000122 -0.000000173 0.000001855 20 6 -0.000000980 0.000001337 0.000001998 21 6 0.000000600 -0.000000906 0.000003135 22 6 0.000001128 -0.000001573 -0.000001833 23 6 -0.000000540 0.000000679 0.000002204 24 6 0.000000302 -0.000000284 -0.000002172 25 6 -0.000000226 0.000000235 0.000003663 26 6 0.000000573 -0.000000756 -0.000002783 27 6 -0.000000382 0.000000569 -0.000001918 28 6 0.000000307 -0.000000382 -0.000003055 29 6 -0.000000648 0.000000954 -0.000002216 30 6 -0.000000336 0.000000496 -0.000002822 31 6 -0.000000534 0.000000911 -0.000003134 32 1 0.000000539 -0.000000731 -0.000000569 33 1 0.000000557 -0.000000795 0.000000884 34 1 0.000000941 -0.000001337 0.000001075 35 1 -0.000000748 0.000001061 -0.000001295 36 1 -0.000000570 0.000000839 -0.000000881 37 1 -0.000000222 0.000000359 -0.000002072 38 1 -0.000000597 0.000000836 0.000001293 39 1 -0.000001160 0.000001610 0.000001333 40 1 0.000000453 -0.000000679 0.000001980 41 1 -0.000001464 0.000002003 0.000002246 42 1 0.000001048 -0.000001480 0.000003024 43 1 0.000001537 -0.000002102 -0.000002210 44 1 -0.000000573 0.000000733 0.000004194 45 1 0.000001063 -0.000001423 -0.000003029 46 1 -0.000000642 0.000000925 -0.000001438 47 1 0.000000593 -0.000000734 -0.000003559 48 1 -0.000001130 0.000001629 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004194 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 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= -2.00D-11 DEPred=-5.22D-11 R= 3.83D-01 Trust test= 3.83D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.97629676D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79277 0.20723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 0.00000 -0.00000 0.00000 -0.00000 1.84559 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83989 0.00000 -0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 -0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 0.00000 2.62264 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 -0.00000 0.00000 2.69959 A1 1.56206 0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 0.00000 1.85977 A3 2.09164 0.00000 -0.00000 0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 -0.00000 0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 -0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90091 0.00000 -0.00000 0.00000 -0.00000 1.90091 A11 1.93595 -0.00000 0.00000 -0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90960 0.00000 -0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 -0.00000 0.00000 1.88358 A21 1.91744 0.00000 -0.00000 0.00000 -0.00000 1.91744 A22 1.90176 -0.00000 -0.00000 0.00000 -0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 0.00000 -0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90664 0.00000 -0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 -0.00000 0.00000 -0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 -0.00000 -0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 -0.00000 0.00000 -0.00000 1.89845 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89372 0.00000 -0.00000 0.00000 -0.00000 1.89372 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12106 0.00000 -0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 0.00000 2.17841 A39 2.08190 0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 -0.00000 0.00000 2.15534 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 0.00000 2.05809 A44 2.09293 0.00000 -0.00000 0.00000 -0.00000 2.09293 A45 2.00213 0.00000 -0.00000 0.00000 -0.00000 2.00213 A46 2.07477 0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 0.00000 2.20620 A48 2.04856 0.00000 -0.00000 0.00000 -0.00000 2.04856 A49 2.11127 0.00000 -0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12226 0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09464 0.00000 -0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 -0.00000 0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 -0.00000 0.00000 -0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 0.00000 1.92152 A58 2.10888 0.00000 -0.00000 0.00000 -0.00000 2.10888 A59 2.25273 -0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 -0.00000 0.00000 2.06872 A61 2.08503 0.00000 -0.00000 0.00000 -0.00000 2.08503 A62 2.12943 -0.00000 -0.00000 0.00000 -0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 0.00000 -0.00000 0.00000 -0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 0.00000 2.12246 A68 2.15720 0.00000 -0.00000 0.00000 -0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A71 2.07534 0.00000 -0.00000 0.00000 -0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 0.00000 2.10858 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.890264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633111 2.627138 2 9 0 -3.562617 -1.017893 1.751497 3 9 0 -6.953651 -0.906181 -1.480711 4 8 0 -0.769904 0.275566 -1.203623 5 7 0 -2.138753 1.986178 0.764004 6 7 0 1.556316 -1.068444 0.257635 7 7 0 -1.855262 2.696689 -0.349351 8 7 0 -3.726397 3.486122 0.631548 9 7 0 8.613576 0.928076 -1.745841 10 6 0 -1.497814 -0.216160 -0.101787 11 6 0 -0.873091 -1.582559 0.305069 12 6 0 -1.381779 0.793727 1.068049 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802275 -2.536238 -0.888874 15 6 0 0.489299 -1.405998 0.914281 16 6 0 -3.934333 -0.803310 0.467785 17 6 0 -3.417788 -0.208290 -1.772192 18 6 0 2.655891 -0.964232 1.077972 19 6 0 -5.274495 -0.973800 0.158908 20 6 0 -4.752354 -0.368203 -2.134182 21 6 0 -3.260885 2.458870 1.325309 22 6 0 2.411825 -1.233720 2.402342 23 6 0 -5.660370 -0.748565 -1.155953 24 6 0 3.943024 -0.572128 0.491623 25 6 0 -2.836156 3.584628 -0.383356 26 6 0 5.139553 -0.645109 1.221767 27 6 0 3.982853 -0.109174 -0.832848 28 6 0 6.342449 -0.258813 0.652504 29 6 0 5.180369 0.278281 -1.413953 30 6 0 6.367817 0.206425 -0.671256 31 6 0 7.605539 0.603985 -1.263522 32 1 0 -1.531102 -2.008902 1.069146 33 1 0 -0.331260 1.063732 1.198455 34 1 0 -1.765299 0.383508 2.000842 35 1 0 -0.133749 -2.135231 -1.652113 36 1 0 -1.794004 -2.674809 -1.327443 37 1 0 -0.424506 -3.511281 -0.570404 38 1 0 -0.985365 1.225232 -1.278088 39 1 0 -2.686362 0.082973 -2.517838 40 1 0 -5.988726 -1.269235 0.918736 41 1 0 -5.088816 -0.202961 -3.151954 42 1 0 -3.686964 2.035987 2.224024 43 1 0 3.095116 -1.209367 3.239906 44 1 0 -2.900665 4.328063 -1.165768 45 1 0 5.137209 -1.017628 2.241114 46 1 0 3.057382 -0.055824 -1.396113 47 1 0 7.264101 -0.319601 1.222227 48 1 0 5.204010 0.638183 -2.437609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545738 4.266734 6.301749 0.000000 5 N 4.998343 3.467993 6.048780 2.944740 0.000000 6 N 2.562173 5.332698 8.687216 3.058257 4.820857 7 N 5.869872 4.596384 6.344622 2.787404 1.350834 8 N 7.094532 4.644057 5.845438 4.734594 2.188148 9 N 9.345255 12.817092 15.677161 9.421755 11.091955 10 C 3.815811 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593747 2.916355 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952740 4.110525 6.391149 2.829551 4.997042 15 C 1.749197 4.155669 7.834750 2.983080 4.293728 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233198 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255107 9.944523 4.298703 5.638449 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557796 21 C 5.883932 3.515759 5.730082 4.167409 1.340777 22 C 1.712540 6.013663 10.143842 5.040270 5.810305 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623689 11.078774 5.079777 6.603569 25 C 7.016609 5.125286 6.190746 3.986493 2.087547 26 C 4.702805 8.726245 12.394238 6.453823 7.752867 27 C 4.966829 8.027374 10.984629 4.782698 6.664420 28 C 6.077177 9.994715 13.481690 7.369961 8.774007 29 C 6.285542 9.388288 12.191877 5.953990 7.824957 30 C 6.759533 10.294766 13.392335 7.157880 8.808474 31 C 8.184087 11.681119 14.638914 8.382093 10.048509 32 H 2.797450 2.361092 6.092767 3.311147 4.052531 33 H 3.241723 3.883387 7.410436 2.565851 2.075255 34 H 3.293170 2.292696 6.379931 3.357240 2.058589 35 H 4.400685 4.958845 6.931884 2.533333 5.181088 36 H 4.822419 3.918321 5.456509 3.125512 5.120332 37 H 3.893456 4.632056 7.088367 3.854929 5.911120 38 H 5.145224 4.566425 6.340696 0.976644 2.465661 39 H 6.426912 4.495215 4.501535 2.331752 3.833087 40 H 6.972802 2.577337 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369351 42 H 5.780643 3.092722 5.749144 4.832917 2.128638 43 H 2.449416 6.824766 11.106479 6.073578 6.613243 44 H 7.958329 6.125999 6.627458 4.578679 3.128731 45 H 4.435366 8.713593 12.651217 6.959349 8.009015 46 H 4.893292 7.393065 10.047440 3.846425 5.986292 47 H 6.780830 10.862116 14.484282 8.413334 9.692277 48 H 7.109438 9.856214 12.292658 6.110798 8.123028 6 7 8 9 10 6 N 0.000000 7 N 5.116984 0.000000 8 N 6.985051 2.255330 0.000000 9 N 7.602955 10.708630 12.824606 0.000000 10 C 3.191126 2.945122 4.383065 10.307881 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571674 2.419601 3.596771 10.384755 1.549791 13 C 4.631380 3.311416 4.125771 11.733304 1.531780 14 C 3.005305 5.365016 6.865202 10.069465 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152137 4.297590 12.858766 2.570171 17 C 5.440751 3.592334 4.418358 12.084939 2.544919 18 C 1.375819 5.982483 7.793494 6.859210 4.382318 19 C 6.832180 5.042021 4.744566 14.146509 3.860738 20 C 6.783100 4.579555 4.853625 13.434256 3.840023 21 C 6.065253 2.199277 1.324105 12.360345 3.507251 22 C 2.314948 6.420900 7.942946 7.768044 4.753038 23 C 7.360782 5.196078 4.986782 14.384180 4.326846 24 C 2.448970 6.709137 8.678076 5.391745 5.484667 25 C 6.430844 1.323535 1.353612 11.832582 4.039360 26 C 3.734749 7.909707 9.799005 4.832230 6.781625 27 C 2.827973 6.495400 8.631521 4.832498 5.530245 28 C 4.870163 8.771611 10.742748 3.509812 7.876579 29 C 4.212082 7.515463 9.685288 3.509885 6.823810 30 C 5.063464 8.597911 10.693310 2.592093 7.897533 31 C 6.457866 9.732516 11.845285 1.163531 9.213756 32 H 3.327937 4.925423 5.933473 10.929981 2.141522 33 H 2.999043 2.717505 4.209075 9.417928 2.165549 34 H 4.022445 3.298834 3.917536 11.047861 2.202771 35 H 2.764325 5.292282 7.051371 9.268675 2.819045 36 H 4.039496 5.460165 6.747508 11.021505 2.763135 37 H 3.252193 6.374544 7.830123 10.137873 3.497058 38 H 3.752271 1.945369 4.033806 9.614924 1.929741 39 H 5.198974 3.496366 4.752024 11.357763 2.709138 40 H 7.576611 5.867037 5.273901 15.005178 4.724269 41 H 7.518786 5.168987 5.457143 13.820707 4.711580 42 H 6.402825 3.227060 2.154165 12.972686 3.908189 43 H 3.358825 7.255776 8.682407 7.738200 5.766141 44 H 7.142341 2.102566 2.149661 12.019739 4.873398 45 H 4.093845 8.330745 10.071642 5.636196 7.082024 46 H 2.452239 5.727661 7.916846 5.653465 4.738227 47 H 5.836952 9.732966 11.645749 3.491018 8.861990 48 H 4.845883 7.644056 9.863197 3.491092 7.148455 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827970 4.486771 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403782 5.861125 4.277686 2.217222 19 C 4.445706 4.370804 2.449854 4.851784 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402001 5.991534 5.400929 22 C 3.912917 4.503589 6.154381 4.781119 2.437235 23 C 5.074265 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527328 6.982494 5.318022 3.578016 25 C 5.570223 3.465677 4.006422 6.469716 6.135867 26 C 6.153945 6.679944 8.288188 6.583046 4.722114 27 C 5.200569 5.762631 6.971120 5.365746 4.115718 28 C 7.344184 7.806677 9.382510 7.655690 5.970253 29 C 6.562176 7.034757 8.236542 6.632440 5.501237 30 C 7.522262 7.964066 9.362696 7.679829 6.298477 31 C 8.895427 9.286770 10.656462 8.982912 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088793 2.861093 4.219335 3.076712 35 H 2.163940 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745765 3.881455 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636667 6.479470 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969320 2.862406 3.711428 6.238334 5.568111 43 H 4.949668 5.363948 7.153193 5.830700 3.498211 44 H 6.419491 4.448424 4.798484 7.183212 6.978389 45 H 6.339647 6.866898 8.569953 6.883347 4.849163 46 H 4.546819 5.147813 6.111177 4.615918 3.708900 47 H 8.285538 8.718630 10.374657 8.627668 6.868263 48 H 7.027456 7.462335 8.476188 6.967854 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090584 6.840106 4.147088 4.710085 22 C 6.648420 7.243109 1.373371 8.011246 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880785 7.709655 1.467740 9.232264 9.085485 25 C 4.602655 4.080857 7.279436 5.197963 4.728856 26 C 9.106532 9.076491 2.508205 10.473304 10.449349 27 C 8.053279 7.460676 2.478545 9.350382 8.835407 28 C 10.292854 10.057034 3.777479 11.649387 11.439941 29 C 9.369556 8.619361 3.758526 10.646398 9.979763 30 C 10.413994 9.856070 4.267157 11.731391 11.230697 31 C 11.753576 11.064912 5.695692 13.054041 12.426614 32 H 2.755106 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612510 5.446813 5.718652 34 H 2.909211 4.161338 4.713281 4.189208 5.156161 35 H 4.551090 3.809518 4.075131 5.572790 4.968530 36 H 3.362493 2.986334 5.339819 4.149275 3.837068 37 H 4.553002 4.616685 4.323592 5.522055 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347711 4.591185 7.109611 3.980423 5.090102 43 H 7.567212 8.278961 2.219678 8.921795 9.548360 44 H 5.483425 4.605829 7.994878 5.958153 5.140184 45 H 9.245729 9.484177 2.740928 10.617960 10.833671 46 H 7.274402 6.487873 2.665989 8.525312 7.850752 47 H 11.234237 11.094218 4.655315 12.600595 12.476499 48 H 9.696831 8.688768 4.628169 10.915102 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711882 8.834997 0.000000 24 C 7.859916 2.536360 9.745297 0.000000 25 C 2.089800 7.649699 5.229690 8.000093 0.000000 26 C 8.956158 3.029970 11.059050 1.403609 9.169462 27 C 7.982746 3.768181 9.669797 1.403615 7.768211 28 C 10.003124 4.411596 12.148170 2.425137 10.004590 29 C 9.138561 4.951272 10.892318 2.425992 8.732625 30 C 10.088195 5.212571 12.075770 2.799652 9.808581 31 C 11.323507 6.617430 13.335116 4.228214 10.894398 32 H 4.797786 4.233792 4.856992 5.688928 5.924568 33 H 3.247338 3.775201 6.101399 4.630891 3.889929 34 H 2.645799 4.497220 5.139896 5.981298 4.132591 35 H 6.304743 4.871476 5.719489 4.864049 6.452095 36 H 5.961836 5.803192 4.323032 6.375246 6.415445 37 H 6.876152 4.697795 5.948927 5.370460 7.496864 38 H 3.671176 5.579687 5.076068 5.536370 3.129333 39 H 4.554640 7.206481 3.375042 7.309910 4.103662 40 H 4.637368 8.530627 2.164082 9.965342 5.932465 41 H 5.520196 9.390010 2.146713 9.746080 5.204368 42 H 1.080769 6.922284 4.803364 8.247436 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443365 44 H 3.135141 8.478643 5.778254 8.578746 1.081214 45 H 9.135246 2.738687 11.322551 2.164548 9.573043 46 H 7.324638 4.028951 8.748529 2.148133 7.000882 47 H 10.886039 5.076698 13.148448 3.409854 10.946967 48 H 9.440810 5.892830 11.027260 3.411061 8.806007 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512711 8.386274 33 H 5.731533 4.910547 6.825363 6.149770 7.007741 34 H 7.024385 6.427580 8.244159 7.740426 8.562654 35 H 6.187679 4.660742 7.125542 5.841371 6.979670 36 H 7.661095 6.340283 8.715452 7.574306 8.680289 37 H 6.510420 5.573870 7.606953 6.818137 7.743847 38 H 6.874741 5.163532 7.721815 6.239507 7.448187 39 H 8.704005 6.881464 9.575350 7.946205 9.241389 40 H 11.149886 10.190494 12.375367 11.514553 12.545509 41 H 11.133035 9.363879 12.047856 10.426332 11.729275 42 H 9.279019 8.530667 10.407925 9.744435 10.622080 43 H 2.927626 4.311129 4.259504 5.312230 5.292658 44 H 9.750788 8.196507 10.477628 9.042424 10.155648 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322588 3.301124 0.000000 34 H 9.925587 2.578087 1.778482 0.000000 35 H 8.218935 3.061666 4.289302 4.727587 0.000000 36 H 9.955199 2.501237 4.743044 4.520134 1.775669 37 H 9.049721 2.483912 4.905946 4.855761 1.774302 38 H 8.613349 4.033232 2.566554 3.473929 3.486812 39 H 10.381137 4.310107 4.507686 4.621380 3.490808 40 H 13.895152 4.521077 6.126002 4.662601 6.452903 41 H 12.859393 5.808307 6.570001 6.159629 5.525928 42 H 11.905219 4.726797 3.641129 2.544267 6.711843 43 H 6.626691 5.172364 4.590703 5.262714 5.934193 44 H 11.147135 6.857672 4.779879 5.184206 7.047448 45 H 4.583094 6.842697 5.943345 7.047377 6.647500 46 H 4.597680 5.562930 4.412265 5.915282 3.817432 47 H 2.673675 8.957274 7.720342 9.090141 8.141654 48 H 2.673386 8.041524 6.636359 8.266557 6.066342 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821819 0.000000 39 H 3.133481 4.671954 2.394813 0.000000 40 H 4.961517 6.181007 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195790 7.016027 4.496749 5.225010 4.233955 43 H 6.849212 5.674946 6.556666 8.261190 9.375905 44 H 7.091618 8.242641 3.648088 4.460360 6.723914 45 H 7.970104 6.712348 7.409528 9.223189 11.207070 46 H 5.513596 4.974487 4.242503 5.853899 9.416101 47 H 9.700365 8.515575 8.757383 10.637757 13.290272 48 H 7.821802 7.237728 6.324355 7.910289 11.839790 41 42 43 44 45 41 H 0.000000 42 H 5.989926 0.000000 43 H 10.432903 7.586893 0.000000 44 H 5.409539 4.166842 9.274831 0.000000 45 H 11.589670 9.337606 2.281336 10.236731 0.000000 46 H 8.334576 7.935192 4.777526 7.400665 4.298856 47 H 13.105022 11.246254 4.716264 11.429162 2.459480 48 H 10.351815 10.135783 6.332066 8.995473 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932850031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390253324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3116. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2423 721. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001231 -0.000001729 -0.000001434 2 9 0.000000816 -0.000001200 0.000001025 3 9 -0.000000679 0.000000883 0.000002673 4 8 -0.000000556 0.000000746 0.000000526 5 7 0.000000325 -0.000000570 0.000002389 6 7 0.000000145 -0.000000147 -0.000001404 7 7 -0.000000175 0.000000194 0.000002643 8 7 0.000000298 -0.000000447 0.000004069 9 7 -0.000000794 0.000001231 -0.000003389 10 6 -0.000000013 0.000000007 0.000000622 11 6 0.000000159 -0.000000204 -0.000000617 12 6 0.000000527 -0.000000707 0.000001199 13 6 -0.000000210 0.000000262 0.000001091 14 6 -0.000000379 0.000000537 -0.000001266 15 6 0.000000459 -0.000000621 -0.000001062 16 6 0.000000212 -0.000000367 0.000001344 17 6 -0.000000808 0.000001111 0.000001492 18 6 0.000000467 -0.000000717 -0.000001865 19 6 0.000000121 -0.000000169 0.000001875 20 6 -0.000000986 0.000001334 0.000002001 21 6 0.000000632 -0.000000930 0.000003115 22 6 0.000001144 -0.000001571 -0.000001856 23 6 -0.000000512 0.000000696 0.000002155 24 6 0.000000281 -0.000000289 -0.000002180 25 6 -0.000000269 0.000000239 0.000003692 26 6 0.000000646 -0.000000766 -0.000002774 27 6 -0.000000374 0.000000604 -0.000001972 28 6 0.000000309 -0.000000369 -0.000003148 29 6 -0.000000575 0.000000964 -0.000002147 30 6 -0.000000257 0.000000520 -0.000002854 31 6 -0.000000738 0.000000831 -0.000003038 32 1 0.000000543 -0.000000728 -0.000000578 33 1 0.000000549 -0.000000798 0.000000887 34 1 0.000000932 -0.000001350 0.000001088 35 1 -0.000000735 0.000001072 -0.000001308 36 1 -0.000000576 0.000000839 -0.000000884 37 1 -0.000000224 0.000000360 -0.000002074 38 1 -0.000000598 0.000000818 0.000001296 39 1 -0.000001157 0.000001602 0.000001341 40 1 0.000000448 -0.000000677 0.000001989 41 1 -0.000001460 0.000001997 0.000002258 42 1 0.000001025 -0.000001490 0.000003068 43 1 0.000001547 -0.000002102 -0.000002210 44 1 -0.000000573 0.000000720 0.000004210 45 1 0.000001057 -0.000001447 -0.000003031 46 1 -0.000000644 0.000000938 -0.000001426 47 1 0.000000572 -0.000000753 -0.000003561 48 1 -0.000001151 0.000001643 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004210 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000021 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= 2.77D-11 DEPred=-2.89D-12 R=-9.60D+00 Trust test=-9.60D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-9.27341215D-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= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92268 A13 1.90960 -0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95497 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 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2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.154866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633158 2.627134 2 9 0 -3.562610 -1.017867 1.751513 3 9 0 -6.953668 -0.906166 -1.480671 4 8 0 -0.769907 0.275524 -1.203651 5 7 0 -2.138720 1.986179 0.763966 6 7 0 1.556307 -1.068451 0.257637 7 7 0 -1.855234 2.696669 -0.349404 8 7 0 -3.726335 3.486155 0.631516 9 7 0 8.613548 0.928167 -1.745806 10 6 0 -1.497812 -0.216179 -0.101801 11 6 0 -0.873098 -1.582577 0.305071 12 6 0 -1.381758 0.793723 1.068020 13 6 0 -2.971746 -0.418650 -0.466322 14 6 0 -0.802288 -2.536271 -0.888861 15 6 0 0.489292 -1.406020 0.914282 16 6 0 -3.934333 -0.803297 0.467800 17 6 0 -3.417799 -0.208317 -1.772191 18 6 0 2.655884 -0.964251 1.077973 19 6 0 -5.274499 -0.973778 0.158936 20 6 0 -4.752370 -0.368221 -2.134168 21 6 0 -3.260833 2.458902 1.325283 22 6 0 2.411823 -1.233760 2.402340 23 6 0 -5.660382 -0.748559 -1.155927 24 6 0 3.943013 -0.572128 0.491628 25 6 0 -2.836111 3.584628 -0.383405 26 6 0 5.139551 -0.645170 1.221751 27 6 0 3.982828 -0.109092 -0.832815 28 6 0 6.342443 -0.258852 0.652496 29 6 0 5.180341 0.278386 -1.413912 30 6 0 6.367798 0.206470 -0.671235 31 6 0 7.605515 0.604055 -1.263492 32 1 0 -1.531112 -2.008907 1.069152 33 1 0 -0.331235 1.063717 1.198418 34 1 0 -1.765278 0.383520 2.000821 35 1 0 -0.133755 -2.135278 -1.652102 36 1 0 -1.794017 -2.674837 -1.327432 37 1 0 -0.424529 -3.511314 -0.570378 38 1 0 -0.985360 1.225192 -1.278127 39 1 0 -2.686375 0.082927 -2.517846 40 1 0 -5.988727 -1.269195 0.918773 41 1 0 -5.088838 -0.202991 -3.151940 42 1 0 -3.686905 2.036042 2.224012 43 1 0 3.095117 -1.209414 3.239902 44 1 0 -2.900618 4.328052 -1.165827 45 1 0 5.137216 -1.017758 2.241073 46 1 0 3.057350 -0.055697 -1.396063 47 1 0 7.264103 -0.319687 1.222201 48 1 0 5.203971 0.638353 -2.437545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686017 0.000000 4 O 4.545761 4.266737 6.301748 0.000000 5 N 4.998371 3.467997 6.048783 2.944741 0.000000 6 N 2.562173 5.332686 8.687216 3.058252 4.820825 7 N 5.869904 4.596386 6.344621 2.787403 1.350834 8 N 7.094558 4.644072 5.845468 4.734602 2.188149 9 N 9.345252 12.817063 15.677158 9.421735 11.091871 10 C 3.815826 2.888056 5.669544 1.409146 2.451672 11 C 2.840292 3.105570 6.373361 2.395711 3.814237 12 C 3.593773 2.916357 6.358587 2.409021 1.444781 13 C 4.998348 2.372124 4.137907 2.423556 2.826790 14 C 3.952726 4.110536 6.391162 2.829547 4.997043 15 C 1.749196 4.155663 7.834750 2.983088 4.293723 16 C 5.234938 1.353564 3.594927 3.737806 3.330633 17 C 6.233206 3.618401 3.615846 2.751122 3.589421 18 C 2.536747 6.255094 9.944522 4.298708 5.638427 19 C 6.554622 2.338548 2.347869 4.869163 4.354368 20 C 7.394293 4.115347 2.358422 4.140082 4.557801 21 C 5.883955 3.515773 5.730104 4.167416 1.340777 22 C 1.712541 6.013654 10.143841 5.040289 5.810311 23 C 7.505853 3.595327 1.342716 4.996776 4.854573 24 C 3.975753 7.623672 11.078772 5.079774 6.603528 25 C 7.016639 5.125294 6.190759 3.986498 2.087547 26 C 4.702805 8.726234 12.394239 6.453832 7.752857 27 C 4.966827 8.027345 10.984625 4.782671 6.664324 28 C 6.077176 9.994700 13.481691 7.369964 8.773979 29 C 6.285539 9.388257 12.191873 5.953962 7.824855 30 C 6.759530 10.294742 13.392333 7.157867 8.808405 31 C 8.184084 11.681092 14.638912 8.382077 10.048431 32 H 2.797446 2.361093 6.092762 3.311146 4.052535 33 H 3.241755 3.883387 7.410437 2.565856 2.075255 34 H 3.293193 2.292693 6.379926 3.357240 2.058588 35 H 4.400672 4.958855 6.931905 2.533331 5.181088 36 H 4.822409 3.918338 5.456526 3.125500 5.120335 37 H 3.893432 4.632063 7.088376 3.854927 5.911120 38 H 5.145251 4.566426 6.340695 0.976645 2.465660 39 H 6.426922 4.495215 4.501535 2.331749 3.833091 40 H 6.972797 2.577337 2.611557 5.841825 5.044203 41 H 8.347002 5.199735 2.600997 4.762140 5.369356 42 H 5.780662 3.092744 5.749174 4.832926 2.128638 43 H 2.449418 6.824758 11.106477 6.073599 6.613253 44 H 7.958361 6.126006 6.627472 4.578683 3.128731 45 H 4.435366 8.713590 12.651217 6.959368 8.009040 46 H 4.893290 7.393029 10.047434 3.846378 5.986160 47 H 6.780829 10.862106 14.484284 8.413343 9.692269 48 H 7.109435 9.856176 12.292653 6.110757 8.122894 6 7 8 9 10 6 N 0.000000 7 N 5.116956 0.000000 8 N 6.985022 2.255330 0.000000 9 N 7.602955 10.708545 12.824495 0.000000 10 C 3.191114 2.945122 4.383075 10.307855 0.000000 11 C 2.483664 4.439018 5.825768 10.025288 1.556553 12 C 3.571644 2.419602 3.596772 10.384692 1.549791 13 C 4.631374 3.311417 4.125791 11.733287 1.531781 14 C 3.005316 5.365014 6.865218 10.069491 2.546772 15 C 1.297557 4.891397 6.464120 8.861604 2.529176 16 C 5.501055 4.152137 4.297611 12.858746 2.570173 17 C 5.440750 3.592335 4.418385 12.084933 2.544920 18 C 1.375819 5.982468 7.793469 6.859208 4.382313 19 C 6.832175 5.042020 4.744591 14.146494 3.860739 20 C 6.783101 4.579556 4.853655 13.434255 3.840024 21 C 6.065222 2.199277 1.324105 12.360245 3.507259 22 C 2.314948 6.420915 7.942946 7.768039 4.753045 23 C 7.360781 5.196078 4.986811 14.384173 4.326846 24 C 2.448970 6.709101 8.678026 5.391743 5.484654 25 C 6.430818 1.323536 1.353611 11.832481 4.039366 26 C 3.734745 7.909706 9.798988 4.832229 6.781623 27 C 2.827978 6.495303 8.631412 4.832497 5.530214 28 C 4.870161 8.771592 10.742710 3.509812 7.876572 29 C 4.212086 7.515356 9.685166 3.509883 6.823778 30 C 5.063464 8.597844 10.693223 2.592093 7.897512 31 C 6.457866 9.732439 11.845184 1.163531 9.213733 32 H 3.327938 4.925424 5.933484 10.929982 2.141521 33 H 2.999004 2.717510 4.209072 9.417854 2.165550 34 H 4.022417 3.298835 3.917536 11.047800 2.202769 35 H 2.764333 5.292280 7.051387 9.268700 2.819047 36 H 4.039503 5.460161 6.747529 11.021528 2.763133 37 H 3.252214 6.374543 7.830136 10.137922 3.497058 38 H 3.752258 1.945367 4.033812 9.614883 1.929741 39 H 5.198974 3.496367 4.752048 11.357761 2.709137 40 H 7.576605 5.867036 5.273925 15.005160 4.724271 41 H 7.518789 5.168988 5.457175 13.820713 4.711581 42 H 6.402795 3.227060 2.154164 12.972586 3.908201 43 H 3.358825 7.255796 8.682410 7.738192 5.766150 44 H 7.142316 2.102566 2.149661 12.019634 4.873403 45 H 4.093837 8.330780 10.071665 5.636197 7.082032 46 H 2.452249 5.727520 7.916702 5.653463 4.738182 47 H 5.836948 9.732967 11.645732 3.491019 8.861989 48 H 4.845889 7.643911 9.863036 3.491090 7.148414 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060949 0.000000 15 C 1.502804 2.891943 3.854835 2.489372 0.000000 16 C 3.163055 3.070241 1.395390 3.827981 4.486768 17 C 3.560774 3.635429 1.395885 3.611169 4.890500 18 C 3.665163 4.403762 5.861121 4.277690 2.217222 19 C 4.445708 4.370804 2.449854 4.851797 5.829123 20 C 4.740601 4.792197 2.440261 4.674867 6.151837 21 C 4.803713 2.523871 3.402018 5.991547 5.400924 22 C 3.912917 4.503593 6.154384 4.781114 2.437235 23 C 5.074267 5.062726 2.795202 5.183466 6.522002 24 C 4.924504 5.527293 6.982486 5.318034 3.578016 25 C 5.570227 3.465679 4.006433 6.469724 6.135867 26 C 6.153941 6.679934 8.288187 6.583038 4.722111 27 C 5.200574 5.762554 6.971101 5.365787 4.115721 28 C 7.344181 7.806655 9.382506 7.655691 5.970251 29 C 6.562180 7.034678 8.236522 6.632482 5.501240 30 C 7.522263 7.964012 9.362683 7.679851 6.298477 31 C 8.895428 9.286711 10.656447 8.982936 7.708679 32 H 1.094787 2.806607 2.638565 2.154788 2.114117 33 H 2.845094 1.092474 3.455586 4.187904 2.617938 34 H 2.745376 1.088794 2.861090 4.219335 3.076704 35 H 2.163939 4.187556 3.522368 1.090994 2.739769 36 H 2.169375 4.235452 2.686807 1.093193 3.442191 37 H 2.165098 4.704676 4.007956 1.093087 2.733413 38 H 3.225319 2.418202 2.703141 3.785980 3.728878 39 H 3.745763 3.881456 2.131142 3.614358 4.907274 40 H 5.161831 5.049958 3.426965 5.636682 6.479466 41 H 5.623757 5.704730 3.426533 5.379613 7.006924 42 H 4.969331 2.862408 3.711450 6.238352 5.568106 43 H 4.949668 5.363957 7.153197 5.830694 3.498211 44 H 6.419495 4.448426 4.798494 7.183219 6.978390 45 H 6.339638 6.866916 8.569958 6.883318 4.849156 46 H 4.546828 5.147708 6.111149 4.615984 3.708906 47 H 8.285533 8.718622 10.374657 8.627658 6.868259 48 H 7.027464 7.462235 8.476162 6.967912 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620361 6.751629 0.000000 19 C 1.385823 2.786129 7.983463 0.000000 20 C 2.762013 1.392004 8.096624 2.428507 0.000000 21 C 3.439596 4.090604 6.840078 4.147109 4.710107 22 C 6.648417 7.243116 1.373372 8.011242 8.523774 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880774 7.709656 1.467741 9.232255 9.085487 25 C 4.602666 4.080872 7.279418 5.197974 4.728872 26 C 9.106527 9.076496 2.508204 10.473299 10.449354 27 C 8.053258 7.460667 2.478545 9.350367 8.835404 28 C 10.292846 10.057037 3.777478 11.649381 11.439945 29 C 9.369533 8.619353 3.758526 10.646381 9.979760 30 C 10.413978 9.856067 4.267156 11.731378 11.230698 31 C 11.753558 11.064907 5.695691 13.054027 12.426613 32 H 2.755103 3.856805 4.315358 3.989102 4.830074 33 H 4.123331 4.468721 3.612484 5.446813 5.718655 34 H 2.909207 4.161335 4.713258 4.189204 5.156158 35 H 4.551104 3.809533 4.075132 5.572808 4.968549 36 H 3.362510 2.986335 5.339821 4.149295 3.837076 37 H 4.553009 4.616688 4.323602 5.522064 5.572672 38 H 3.982395 2.866323 4.858345 5.029645 4.178772 39 H 3.355127 1.084346 6.524280 3.870423 2.149204 40 H 2.154292 3.869938 8.651453 1.083857 3.414789 41 H 3.846527 2.167050 8.857335 3.404480 1.084606 42 H 3.347737 4.591209 7.109581 3.980453 5.090130 43 H 7.567209 8.278970 2.219677 8.921790 9.548365 44 H 5.483434 4.605844 7.994862 5.958163 5.140199 45 H 9.245729 9.484185 2.740926 10.617958 10.833676 46 H 7.274374 6.487859 2.665990 8.525292 7.850745 47 H 11.234232 11.094224 4.655314 12.600591 12.476506 48 H 9.696803 8.688755 4.628170 10.915082 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711904 8.834997 0.000000 24 C 7.859867 2.536359 9.745294 0.000000 25 C 2.089800 7.649709 5.229704 8.000052 0.000000 26 C 8.956139 3.029972 11.059050 1.403609 9.169455 27 C 7.982644 3.768177 9.669789 1.403615 7.768106 28 C 10.003086 4.411596 12.148169 2.425136 10.004563 29 C 9.138449 4.951268 10.892311 2.425992 8.732507 30 C 10.088114 5.212568 12.075765 2.799651 9.808503 31 C 11.323415 6.617426 13.335110 4.228212 10.894307 32 H 4.797797 4.233790 4.856987 5.688929 5.924574 33 H 3.247334 3.775208 6.101401 4.630847 3.889930 34 H 2.645798 4.497220 5.139892 5.981263 4.132591 35 H 6.304754 4.871469 5.719509 4.864058 6.452104 36 H 5.961855 5.803188 4.323047 6.375255 6.415453 37 H 6.876163 4.697787 5.948935 5.370484 7.496871 38 H 3.671180 5.579707 5.076067 5.536357 3.129336 39 H 4.554657 7.206492 3.375042 7.309913 4.103677 40 H 4.637388 8.530620 2.164082 9.965331 5.932474 41 H 5.520218 9.390017 2.146713 9.746086 5.204385 42 H 1.080769 6.922275 4.803394 8.247385 3.149697 43 H 7.584220 1.081200 9.807877 2.945856 8.443379 44 H 3.135141 8.478655 5.778267 8.578707 1.081214 45 H 9.135264 2.738691 11.322552 2.164547 9.573076 46 H 7.324504 4.028946 8.748518 2.148134 7.000737 47 H 10.886021 5.076699 13.148450 3.409854 10.946962 48 H 9.440666 5.892825 11.027249 3.411061 8.805847 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385728 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451562 1.428561 32 H 6.810346 6.134355 8.076458 7.512717 8.386275 33 H 5.731522 4.910451 6.825336 6.149673 7.007676 34 H 7.024373 6.427510 8.244135 7.740353 8.562602 35 H 6.187667 4.660786 7.125538 5.841415 6.979690 36 H 7.661086 6.340318 8.715451 7.574342 8.680307 37 H 6.510415 5.573938 7.606960 6.818207 7.743887 38 H 6.874749 5.163478 7.721812 6.239450 7.448156 39 H 8.704013 6.881459 9.575356 7.946200 9.241390 40 H 11.149878 10.190477 12.375357 11.514534 12.545494 41 H 11.133043 9.363882 12.047865 10.426336 11.729282 42 H 9.278996 8.530569 10.407883 9.744326 10.621998 43 H 2.927629 4.311120 4.259503 5.312220 5.292651 44 H 9.750784 8.196400 10.477603 9.042302 10.155569 45 H 1.085285 3.406915 2.133563 3.878243 3.390370 46 H 3.396468 1.084717 3.876817 2.149191 3.398996 47 H 2.149339 3.877397 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322518 3.301126 0.000000 34 H 9.925530 2.578089 1.778482 0.000000 35 H 8.218958 3.061666 4.289293 4.727584 0.000000 36 H 9.955221 2.501239 4.743041 4.520136 1.775669 37 H 9.049767 2.483910 4.905940 4.855759 1.774303 38 H 8.613313 4.033231 2.566559 3.473929 3.486810 39 H 10.381136 4.310100 4.507689 4.621377 3.490819 40 H 13.895135 4.521075 6.126002 4.662597 6.452922 41 H 12.859400 5.808301 6.570004 6.159626 5.525947 42 H 11.905126 4.726813 3.641123 2.544267 6.711858 43 H 6.626682 5.172363 4.590715 5.262718 5.934184 44 H 11.147041 6.857677 4.779881 5.184206 7.047455 45 H 4.583095 6.842688 5.943368 7.047391 6.647466 46 H 4.597679 5.562940 4.412134 5.915190 3.817508 47 H 2.673675 8.957270 7.720332 9.090130 8.141640 48 H 2.673386 8.041533 6.636239 8.266466 6.066405 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983287 4.821817 0.000000 39 H 3.133473 4.671953 2.394813 0.000000 40 H 4.961538 6.181017 6.006831 4.954202 0.000000 41 H 4.504963 6.274172 4.731746 2.501130 4.303173 42 H 6.195817 7.016043 4.496754 5.225030 4.233984 43 H 6.849207 5.674935 6.556689 8.261202 9.375897 44 H 7.091624 8.242647 3.648091 4.460375 6.723924 45 H 7.970077 6.712309 7.409556 9.223199 11.207065 46 H 5.513652 4.974588 4.242415 5.853887 9.416080 47 H 9.700355 8.515567 8.757393 10.637766 13.290265 48 H 7.821854 7.237822 6.324274 7.910279 11.839768 41 42 43 44 45 41 H 0.000000 42 H 5.989953 0.000000 43 H 10.432912 7.586886 0.000000 44 H 5.409557 4.166841 9.274848 0.000000 45 H 11.589677 9.337618 2.281350 10.236768 0.000000 46 H 8.334577 7.935067 4.777516 7.400516 4.298857 47 H 13.105032 11.246229 4.716267 11.429160 2.459482 48 H 10.351818 10.135647 6.332054 8.995305 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0628068 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935261884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392665935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 425. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3065 372. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001442 -0.000001731 -0.000001152 2 9 0.000000980 -0.000001177 0.000001052 3 9 -0.000000694 0.000000908 0.000002636 4 8 -0.000000615 0.000000935 0.000000809 5 7 0.000000093 -0.000000199 0.000002179 6 7 -0.000000014 -0.000000361 -0.000001414 7 7 -0.000000142 0.000000143 0.000002642 8 7 -0.000000025 -0.000000764 0.000004154 9 7 -0.000000784 0.000001166 -0.000003345 10 6 -0.000000246 0.000000225 0.000000366 11 6 0.000000228 -0.000000455 -0.000000572 12 6 0.000000325 -0.000000909 0.000001104 13 6 -0.000000243 0.000000203 0.000001508 14 6 -0.000000388 0.000000787 -0.000001171 15 6 0.000000438 -0.000000463 -0.000001561 16 6 0.000000513 -0.000000223 0.000000966 17 6 -0.000000709 0.000001120 0.000001606 18 6 0.000000901 -0.000000498 -0.000001669 19 6 -0.000000089 -0.000000175 0.000001691 20 6 -0.000000863 0.000001372 0.000001897 21 6 0.000000575 -0.000000782 0.000003348 22 6 0.000001017 -0.000001560 -0.000002058 23 6 -0.000000620 0.000000554 0.000002455 24 6 0.000000044 -0.000000351 -0.000002260 25 6 0.000000380 0.000000086 0.000003562 26 6 0.000000314 -0.000000767 -0.000002811 27 6 -0.000000376 0.000000399 -0.000001481 28 6 0.000000455 -0.000000252 -0.000003324 29 6 -0.000000641 0.000001009 -0.000002341 30 6 -0.000000337 0.000000363 -0.000002563 31 6 -0.000000408 0.000001029 -0.000003275 32 1 0.000000455 -0.000000754 -0.000000558 33 1 0.000000601 -0.000000833 0.000000820 34 1 0.000001006 -0.000001265 0.000001169 35 1 -0.000000775 0.000001018 -0.000001291 36 1 -0.000000608 0.000000821 -0.000000925 37 1 -0.000000191 0.000000287 -0.000002091 38 1 -0.000000558 0.000000752 0.000001234 39 1 -0.000001233 0.000001625 0.000001268 40 1 0.000000473 -0.000000668 0.000001962 41 1 -0.000001434 0.000002000 0.000002294 42 1 0.000001060 -0.000001610 0.000003093 43 1 0.000001454 -0.000002139 -0.000002187 44 1 -0.000000623 0.000000741 0.000004227 45 1 0.000001085 -0.000001396 -0.000003032 46 1 -0.000000697 0.000000917 -0.000001455 47 1 0.000000563 -0.000000723 -0.000003588 48 1 -0.000001086 0.000001596 -0.000001914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000095 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= -4.50D-11 DEPred=-1.15D-11 R= 3.90D+00 Trust test= 3.90D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.04166415D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25744 0.74256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 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D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 -0.00000 0.00000 -0.00000 0.02247 D103 0.00785 -0.00000 -0.00000 0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 -0.00000 0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13344 D106 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 -0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 -0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.368025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633120 2.627138 2 9 0 -3.562616 -1.017885 1.751501 3 9 0 -6.953655 -0.906179 -1.480702 4 8 0 -0.769904 0.275557 -1.203629 5 7 0 -2.138746 1.986179 0.763995 6 7 0 1.556315 -1.068445 0.257635 7 7 0 -1.855256 2.696685 -0.349363 8 7 0 -3.726385 3.486129 0.631540 9 7 0 8.613570 0.928096 -1.745833 10 6 0 -1.497814 -0.216164 -0.101790 11 6 0 -0.873093 -1.582563 0.305070 12 6 0 -1.381774 0.793727 1.068042 13 6 0 -2.971743 -0.418641 -0.466323 14 6 0 -0.802278 -2.536246 -0.888870 15 6 0 0.489298 -1.406002 0.914281 16 6 0 -3.934333 -0.803306 0.467789 17 6 0 -3.417790 -0.208297 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274496 -0.973795 0.158915 20 6 0 -4.752357 -0.368209 -2.134179 21 6 0 -3.260874 2.458877 1.325302 22 6 0 2.411825 -1.233728 2.402342 23 6 0 -5.660372 -0.748565 -1.155947 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836147 3.584628 -0.383368 26 6 0 5.139554 -0.645127 1.221762 27 6 0 3.982847 -0.109152 -0.832839 28 6 0 6.342449 -0.258826 0.652500 29 6 0 5.180362 0.278309 -1.413943 30 6 0 6.367813 0.206434 -0.671252 31 6 0 7.605534 0.604000 -1.263515 32 1 0 -1.531104 -2.008902 1.069148 33 1 0 -0.331254 1.063730 1.198446 34 1 0 -1.765293 0.383512 2.000838 35 1 0 -0.133751 -2.135241 -1.652110 36 1 0 -1.794007 -2.674815 -1.327440 37 1 0 -0.424511 -3.511288 -0.570397 38 1 0 -0.985364 1.225223 -1.278097 39 1 0 -2.686365 0.082961 -2.517840 40 1 0 -5.988726 -1.269225 0.918745 41 1 0 -5.088820 -0.202970 -3.151951 42 1 0 -3.686953 2.035998 2.224020 43 1 0 3.095116 -1.209376 3.239906 44 1 0 -2.900655 4.328060 -1.165782 45 1 0 5.137212 -1.017665 2.241102 46 1 0 3.057374 -0.055788 -1.396099 47 1 0 7.264103 -0.319628 1.222218 48 1 0 5.204000 0.638228 -2.437592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545744 4.266735 6.301749 0.000000 5 N 4.998349 3.467993 6.048781 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820850 7 N 5.869880 4.596384 6.344622 2.787404 1.350834 8 N 7.094538 4.644058 5.845443 4.734595 2.188148 9 N 9.345254 12.817086 15.677160 9.421751 11.091937 10 C 3.815814 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593753 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952737 4.110528 6.391152 2.829550 4.997042 15 C 1.749197 4.155668 7.834750 2.983082 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255105 9.944523 4.298704 5.638445 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557798 21 C 5.883937 3.515760 5.730086 4.167411 1.340777 22 C 1.712540 6.013661 10.143842 5.040275 5.810307 23 C 7.505853 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623686 11.078774 5.079776 6.603561 25 C 7.016616 5.125286 6.190748 3.986494 2.087547 26 C 4.702805 8.726243 12.394239 6.453826 7.752868 27 C 4.966829 8.027367 10.984628 4.782691 6.664397 28 C 6.077176 9.994712 13.481691 7.369963 8.774003 29 C 6.285541 9.388281 12.191876 5.953983 7.824933 30 C 6.759532 10.294761 13.392335 7.157878 8.808460 31 C 8.184086 11.681113 14.638914 8.382090 10.048493 32 H 2.797449 2.361093 6.092765 3.311147 4.052532 33 H 3.241731 3.883386 7.410436 2.565852 2.075255 34 H 3.293175 2.292695 6.379931 3.357240 2.058589 35 H 4.400682 4.958848 6.931888 2.533333 5.181088 36 H 4.822417 3.918325 5.456512 3.125509 5.120333 37 H 3.893451 4.632059 7.088368 3.854929 5.911120 38 H 5.145230 4.566425 6.340696 0.976644 2.465661 39 H 6.426914 4.495215 4.501535 2.331752 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369353 42 H 5.780647 3.092723 5.749149 4.832918 2.128638 43 H 2.449417 6.824765 11.106479 6.073583 6.613245 44 H 7.958337 6.125999 6.627461 4.578681 3.128731 45 H 4.435366 8.713593 12.651218 6.959355 8.009025 46 H 4.893291 7.393056 10.047438 3.846413 5.986259 47 H 6.780830 10.862115 14.484283 8.413338 9.692279 48 H 7.109437 9.856205 12.292657 6.110788 8.122995 6 7 8 9 10 6 N 0.000000 7 N 5.116978 0.000000 8 N 6.985045 2.255330 0.000000 9 N 7.602955 10.708612 12.824583 0.000000 10 C 3.191123 2.945122 4.383066 10.307875 0.000000 11 C 2.483664 4.439019 5.825761 10.025287 1.556553 12 C 3.571667 2.419602 3.596771 10.384741 1.549791 13 C 4.631379 3.311417 4.125775 11.733300 1.531780 14 C 3.005307 5.365016 6.865205 10.069471 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501061 4.152136 4.297593 12.858762 2.570172 17 C 5.440751 3.592336 4.418364 12.084937 2.544919 18 C 1.375819 5.982480 7.793489 6.859209 4.382317 19 C 6.832179 5.042020 4.744570 14.146506 3.860738 20 C 6.783100 4.579556 4.853631 13.434256 3.840023 21 C 6.065247 2.199277 1.324105 12.360324 3.507252 22 C 2.314948 6.420904 7.942947 7.768042 4.753040 23 C 7.360782 5.196079 4.986787 14.384179 4.326846 24 C 2.448970 6.709130 8.678066 5.391744 5.484664 25 C 6.430839 1.323535 1.353612 11.832561 4.039361 26 C 3.734748 7.909710 9.799005 4.832229 6.781625 27 C 2.827974 6.495377 8.631495 4.832498 5.530238 28 C 4.870162 8.771610 10.742743 3.509812 7.876578 29 C 4.212083 7.515438 9.685260 3.509885 6.823803 30 C 5.063464 8.597897 10.693292 2.592093 7.897529 31 C 6.457866 9.732500 11.845264 1.163531 9.213751 32 H 3.327937 4.925424 5.933475 10.929981 2.141521 33 H 2.999035 2.717505 4.209074 9.417912 2.165549 34 H 4.022438 3.298834 3.917536 11.047847 2.202771 35 H 2.764327 5.292281 7.051374 9.268681 2.819046 36 H 4.039498 5.460164 6.747511 11.021510 2.763135 37 H 3.252198 6.374544 7.830125 10.137884 3.497058 38 H 3.752268 1.945369 4.033808 9.614915 1.929741 39 H 5.198974 3.496368 4.752030 11.357763 2.709138 40 H 7.576610 5.867036 5.273904 15.005174 4.724270 41 H 7.518786 5.168988 5.457150 13.820709 4.711580 42 H 6.402819 3.227060 2.154165 12.972665 3.908191 43 H 3.358825 7.255781 8.682408 7.738198 5.766143 44 H 7.142336 2.102566 2.149661 12.019718 4.873399 45 H 4.093842 8.330757 10.071653 5.636196 7.082027 46 H 2.452242 5.727626 7.916809 5.653464 4.738216 47 H 5.836951 9.732971 11.645750 3.491018 8.861991 48 H 4.845885 7.644020 9.863158 3.491092 7.148445 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827972 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851787 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503590 6.154382 4.781118 2.437235 23 C 5.074266 5.062726 2.795202 5.183456 6.522002 24 C 4.924504 5.527320 6.982492 5.318025 3.578016 25 C 5.570224 3.465677 4.006424 6.469718 6.135867 26 C 6.153944 6.679943 8.288188 6.583043 4.722113 27 C 5.200570 5.762612 6.971115 5.365757 4.115719 28 C 7.344183 7.806674 9.382509 7.655689 5.970253 29 C 6.562177 7.034738 8.236538 6.632451 5.501238 30 C 7.522262 7.964054 9.362693 7.679834 6.298477 31 C 8.895428 9.286757 10.656459 8.982917 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088793 2.861093 4.219335 3.076710 35 H 2.163939 4.187558 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636671 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238337 5.568110 43 H 4.949668 5.363950 7.153194 5.830699 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339644 6.866905 8.569955 6.883339 4.849161 46 H 4.546821 5.147786 6.111170 4.615936 3.708902 47 H 8.285536 8.718630 10.374658 8.627664 6.868262 48 H 7.027458 7.462310 8.476182 6.967869 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439580 4.090588 6.840100 4.147091 4.710090 22 C 6.648419 7.243111 1.373371 8.011246 8.523770 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880782 7.709656 1.467740 9.232262 9.085485 25 C 4.602657 4.080861 7.279433 5.197965 4.728860 26 C 9.106531 9.076492 2.508205 10.473304 10.449350 27 C 8.053274 7.460673 2.478545 9.350379 8.835406 28 C 10.292853 10.057035 3.777479 11.649386 11.439942 29 C 9.369551 8.619359 3.758526 10.646394 9.979762 30 C 10.413991 9.856069 4.267157 11.731388 11.230697 31 C 11.753572 11.064911 5.695692 13.054038 12.426614 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468719 3.612505 5.446813 5.718653 34 H 2.909211 4.161338 4.713276 4.189208 5.156161 35 H 4.551093 3.809521 4.075132 5.572794 4.968533 36 H 3.362497 2.986333 5.339819 4.149280 3.837069 37 H 4.553004 4.616685 4.323594 5.522057 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591189 7.109605 3.980428 5.090108 43 H 7.567211 8.278963 2.219678 8.921794 9.548361 44 H 5.483426 4.605833 7.994875 5.958155 5.140188 45 H 9.245730 9.484180 2.740928 10.617960 10.833672 46 H 7.274395 6.487869 2.665989 8.525307 7.850749 47 H 11.234237 11.094220 4.655314 12.600595 12.476501 48 H 9.696824 8.688765 4.628169 10.915097 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711886 8.834997 0.000000 24 C 7.859907 2.536360 9.745296 0.000000 25 C 2.089800 7.649702 5.229693 8.000085 0.000000 26 C 8.956157 3.029971 11.059051 1.403609 9.169464 27 C 7.982722 3.768180 9.669795 1.403615 7.768186 28 C 10.003119 4.411596 12.148170 2.425137 10.004588 29 C 9.138535 4.951271 10.892317 2.425992 8.732597 30 C 10.088178 5.212570 12.075769 2.799652 9.808565 31 C 11.323488 6.617429 13.335114 4.228213 10.894379 32 H 4.797788 4.233791 4.856990 5.688928 5.924569 33 H 3.247337 3.775204 6.101400 4.630882 3.889929 34 H 2.645798 4.497220 5.139896 5.981291 4.132591 35 H 6.304745 4.871474 5.719493 4.864051 6.452097 36 H 5.961839 5.803191 4.323035 6.375248 6.415447 37 H 6.876154 4.697793 5.948929 5.370465 7.496866 38 H 3.671177 5.579692 5.076068 5.536368 3.129334 39 H 4.554644 7.206484 3.375042 7.309910 4.103667 40 H 4.637371 8.530626 2.164082 9.965340 5.932466 41 H 5.520201 9.390011 2.146713 9.746081 5.204373 42 H 1.080769 6.922282 4.803369 8.247426 3.149698 43 H 7.584221 1.081200 9.807877 2.945858 8.443369 44 H 3.135141 8.478646 5.778257 8.578739 1.081214 45 H 9.135255 2.738689 11.322552 2.164548 9.573055 46 H 7.324604 4.028949 8.748526 2.148134 7.000845 47 H 10.886040 5.076699 13.148449 3.409854 10.946971 48 H 9.440775 5.892829 11.027257 3.411061 8.805968 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731533 4.910524 6.825359 6.149746 7.007726 34 H 7.024384 6.427563 8.244155 7.740409 8.562642 35 H 6.187675 4.660754 7.125540 5.841382 6.979675 36 H 7.661092 6.340292 8.715450 7.574315 8.680293 37 H 6.510417 5.573887 7.606953 6.818154 7.743856 38 H 6.874745 5.163519 7.721816 6.239493 7.448181 39 H 8.704007 6.881463 9.575351 7.946204 9.241389 40 H 11.149885 10.190490 12.375365 11.514549 12.545506 41 H 11.133037 9.363879 12.047858 10.426333 11.729277 42 H 9.279017 8.530644 10.407919 9.744410 10.622062 43 H 2.927628 4.311126 4.259504 5.312227 5.292656 44 H 9.750791 8.196482 10.477626 9.042396 10.155632 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322573 3.301125 0.000000 34 H 9.925574 2.578087 1.778482 0.000000 35 H 8.218940 3.061666 4.289300 4.727586 0.000000 36 H 9.955204 2.501238 4.743044 4.520135 1.775669 37 H 9.049731 2.483912 4.905945 4.855760 1.774302 38 H 8.613342 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310105 4.507687 4.621380 3.490809 40 H 13.895148 4.521077 6.126002 4.662601 6.452907 41 H 12.859394 5.808305 6.570002 6.159629 5.525931 42 H 11.905199 4.726799 3.641129 2.544267 6.711845 43 H 6.626688 5.172364 4.590707 5.262715 5.934191 44 H 11.147116 6.857673 4.779879 5.184206 7.047450 45 H 4.583095 6.842694 5.943354 7.047383 6.647490 46 H 4.597680 5.562933 4.412231 5.915258 3.817452 47 H 2.673675 8.957273 7.720343 9.090140 8.141649 48 H 2.673386 8.041527 6.636330 8.266535 6.066358 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983295 4.821819 0.000000 39 H 3.133478 4.671953 2.394814 0.000000 40 H 4.961522 6.181009 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195794 7.016030 4.496750 5.225014 4.233959 43 H 6.849210 5.674943 6.556671 8.261192 9.375903 44 H 7.091619 8.242642 3.648089 4.460364 6.723915 45 H 7.970096 6.712335 7.409537 9.223192 11.207069 46 H 5.513611 4.974514 4.242480 5.853895 9.416095 47 H 9.700362 8.515571 8.757388 10.637759 13.290271 48 H 7.821816 7.237752 6.324335 7.910286 11.839785 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432905 7.586893 0.000000 44 H 5.409544 4.166842 9.274835 0.000000 45 H 11.589671 9.337614 2.281341 10.236745 0.000000 46 H 8.334576 7.935160 4.777523 7.400627 4.298856 47 H 13.105025 11.246252 4.716265 11.429167 2.459481 48 H 10.351815 10.135750 6.332062 8.995432 4.963529 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933488994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390892409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3345 2805. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001213 -0.000001742 -0.000001441 2 9 0.000000864 -0.000001196 0.000001033 3 9 -0.000000602 0.000000897 0.000002701 4 8 -0.000000567 0.000000783 0.000000578 5 7 0.000000585 -0.000000579 0.000002124 6 7 0.000000060 -0.000000187 -0.000001310 7 7 -0.000000316 0.000000232 0.000002668 8 7 0.000000273 -0.000000316 0.000003894 9 7 -0.000000870 0.000001210 -0.000003343 10 6 0.000000077 0.000000072 0.000000576 11 6 0.000000271 -0.000000224 -0.000000514 12 6 0.000000473 -0.000000750 0.000001188 13 6 -0.000000078 0.000000295 0.000001155 14 6 -0.000000367 0.000000575 -0.000001249 15 6 0.000000441 -0.000000596 -0.000001191 16 6 0.000000187 -0.000000408 0.000001519 17 6 -0.000000969 0.000001121 0.000001281 18 6 0.000000601 -0.000000673 -0.000001846 19 6 -0.000000012 -0.000000166 0.000001769 20 6 -0.000000995 0.000001315 0.000002068 21 6 0.000000501 -0.000000865 0.000003232 22 6 0.000001180 -0.000001551 -0.000001972 23 6 -0.000000509 0.000000709 0.000002076 24 6 0.000000189 -0.000000309 -0.000002198 25 6 -0.000000145 0.000000086 0.000003790 26 6 0.000000529 -0.000000783 -0.000002807 27 6 -0.000000399 0.000000552 -0.000001816 28 6 0.000000313 -0.000000452 -0.000002926 29 6 -0.000000861 0.000000984 -0.000002295 30 6 -0.000000436 0.000000441 -0.000002701 31 6 -0.000000204 0.000001007 -0.000003308 32 1 0.000000491 -0.000000731 -0.000000580 33 1 0.000000544 -0.000000812 0.000000868 34 1 0.000000923 -0.000001355 0.000001135 35 1 -0.000000739 0.000001064 -0.000001316 36 1 -0.000000610 0.000000831 -0.000000906 37 1 -0.000000222 0.000000351 -0.000002077 38 1 -0.000000606 0.000000800 0.000001300 39 1 -0.000001145 0.000001603 0.000001341 40 1 0.000000459 -0.000000671 0.000001999 41 1 -0.000001431 0.000001990 0.000002307 42 1 0.000000989 -0.000001564 0.000003186 43 1 0.000001537 -0.000002110 -0.000002187 44 1 -0.000000582 0.000000695 0.000004241 45 1 0.000001075 -0.000001445 -0.000003047 46 1 -0.000000621 0.000000949 -0.000001424 47 1 0.000000615 -0.000000750 -0.000003582 48 1 -0.000001103 0.000001671 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000052 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= 7.28D-12 DEPred=-4.37D-11 R=-1.67D-01 Trust test=-1.67D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.71807886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61223 0.38777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 -0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 -0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 -0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 0.00000 -0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 0.00000 2.09164 A4 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91267 A5 2.26709 0.00000 0.00000 -0.00000 0.00000 2.26709 A6 1.95539 0.00000 -0.00000 0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 -0.00000 0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 -0.00000 0.00000 1.90092 A11 1.93595 0.00000 -0.00000 0.00000 -0.00000 1.93595 A12 1.92269 0.00000 -0.00000 0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 -0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 -0.00000 0.00000 -0.00000 1.92589 A19 1.90686 0.00000 -0.00000 0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 -0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 0.00000 1.90176 A23 1.88252 0.00000 -0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 0.00000 2.14232 A28 2.10620 0.00000 -0.00000 0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 -0.00000 0.00000 -0.00000 1.92329 A31 1.92853 0.00000 -0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04592 0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 -0.00000 0.00000 -0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 0.00000 2.13214 A43 2.05809 -0.00000 -0.00000 0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 -0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 -0.00000 0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 -0.00000 0.00000 -0.00000 2.12336 A51 2.06628 0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 -0.00000 0.00000 2.14138 A56 2.21511 0.00000 -0.00000 0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 -0.00000 0.00000 -0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 0.00000 2.10888 A59 2.25273 0.00000 -0.00000 0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 -0.00000 0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 -0.00000 0.00000 2.12943 A63 2.12453 -0.00000 -0.00000 0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 -0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 -0.00000 0.00000 2.07581 A66 2.00350 0.00000 -0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 -0.00000 0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 0.00000 2.15720 A69 2.10808 0.00000 -0.00000 0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 -0.00000 0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 -0.00000 0.00000 2.07534 A72 2.10858 0.00000 -0.00000 0.00000 -0.00000 2.10858 A73 2.07374 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3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 0.00000 -0.00226 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 0.000016 0.000004 NO Predicted change in Energy=-1.163917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633135 2.627137 2 9 0 -3.562614 -1.017876 1.751506 3 9 0 -6.953659 -0.906173 -1.480690 4 8 0 -0.769905 0.275544 -1.203637 5 7 0 -2.138735 1.986178 0.763984 6 7 0 1.556311 -1.068449 0.257636 7 7 0 -1.855246 2.696679 -0.349379 8 7 0 -3.726367 3.486136 0.631528 9 7 0 8.613561 0.928126 -1.745823 10 6 0 -1.497813 -0.216170 -0.101794 11 6 0 -0.873095 -1.582569 0.305071 12 6 0 -1.381767 0.793725 1.068034 13 6 0 -2.971744 -0.418644 -0.466322 14 6 0 -0.802283 -2.536256 -0.888866 15 6 0 0.489296 -1.406010 0.914282 16 6 0 -3.934333 -0.803301 0.467794 17 6 0 -3.417793 -0.208305 -1.772191 18 6 0 2.655887 -0.964243 1.077973 19 6 0 -5.274497 -0.973787 0.158923 20 6 0 -4.752361 -0.368213 -2.134175 21 6 0 -3.260859 2.458885 1.325293 22 6 0 2.411824 -1.233740 2.402342 23 6 0 -5.660375 -0.748562 -1.155939 24 6 0 3.943018 -0.572129 0.491626 25 6 0 -2.836132 3.584627 -0.383384 26 6 0 5.139553 -0.645145 1.221757 27 6 0 3.982839 -0.109127 -0.832829 28 6 0 6.342447 -0.258837 0.652498 29 6 0 5.180353 0.278341 -1.413930 30 6 0 6.367806 0.206449 -0.671245 31 6 0 7.605526 0.604023 -1.263507 32 1 0 -1.531108 -2.008904 1.069150 33 1 0 -0.331246 1.063725 1.198435 34 1 0 -1.765286 0.383515 2.000832 35 1 0 -0.133754 -2.135257 -1.652107 36 1 0 -1.794012 -2.674823 -1.327436 37 1 0 -0.424520 -3.511299 -0.570389 38 1 0 -0.985361 1.225211 -1.278108 39 1 0 -2.686368 0.082947 -2.517843 40 1 0 -5.988727 -1.269211 0.918756 41 1 0 -5.088826 -0.202979 -3.151947 42 1 0 -3.686936 2.036013 2.224014 43 1 0 3.095117 -1.209390 3.239904 44 1 0 -2.900640 4.328055 -1.165801 45 1 0 5.137214 -1.017704 2.241090 46 1 0 3.057363 -0.055750 -1.396084 47 1 0 7.264103 -0.319653 1.222210 48 1 0 5.203987 0.638280 -2.437573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545750 4.266735 6.301749 0.000000 5 N 4.998357 3.467993 6.048781 2.944741 0.000000 6 N 2.562173 5.332692 8.687216 3.058254 4.820840 7 N 5.869889 4.596383 6.344622 2.787403 1.350834 8 N 7.094546 4.644060 5.845448 4.734596 2.188148 9 N 9.345254 12.817077 15.677158 9.421744 11.091910 10 C 3.815818 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373360 2.395711 3.814237 12 C 3.593760 2.916355 6.358587 2.409020 1.444781 13 C 4.998345 2.372124 4.137907 2.423556 2.826788 14 C 3.952733 4.110531 6.391155 2.829549 4.997042 15 C 1.749197 4.155666 7.834750 2.983083 4.293725 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233202 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255100 9.944522 4.298705 5.638437 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883944 3.515762 5.730090 4.167411 1.340777 22 C 1.712541 6.013659 10.143841 5.040279 5.810308 23 C 7.505853 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623680 11.078772 5.079774 6.603547 25 C 7.016625 5.125287 6.190751 3.986495 2.087547 26 C 4.702805 8.726240 12.394238 6.453827 7.752863 27 C 4.966828 8.027357 10.984626 4.782682 6.664367 28 C 6.077176 9.994707 13.481690 7.369962 8.773993 29 C 6.285540 9.388271 12.191873 5.953973 7.824900 30 C 6.759532 10.294753 13.392333 7.157872 8.808437 31 C 8.184086 11.681105 14.638912 8.382084 10.048467 32 H 2.797448 2.361094 6.092764 3.311147 4.052533 33 H 3.241740 3.883386 7.410436 2.565853 2.075255 34 H 3.293181 2.292694 6.379930 3.357240 2.058589 35 H 4.400679 4.958851 6.931893 2.533332 5.181088 36 H 4.822414 3.918330 5.456516 3.125506 5.120333 37 H 3.893444 4.632061 7.088370 3.854928 5.911120 38 H 5.145237 4.566424 6.340696 0.976644 2.465661 39 H 6.426917 4.495215 4.501535 2.331751 3.833090 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346999 5.199734 2.600997 4.762140 5.369354 42 H 5.780653 3.092726 5.749154 4.832920 2.128638 43 H 2.449417 6.824762 11.106478 6.073588 6.613247 44 H 7.958345 6.126000 6.627463 4.578680 3.128731 45 H 4.435367 8.713592 12.651217 6.959359 8.009031 46 H 4.893290 7.393044 10.047435 3.846397 5.986217 47 H 6.780830 10.862111 14.484283 8.413339 9.692275 48 H 7.109436 9.856192 12.292653 6.110774 8.122953 6 7 8 9 10 6 N 0.000000 7 N 5.116969 0.000000 8 N 6.985036 2.255330 0.000000 9 N 7.602955 10.708583 12.824548 0.000000 10 C 3.191119 2.945122 4.383068 10.307867 0.000000 11 C 2.483664 4.439018 5.825762 10.025288 1.556553 12 C 3.571658 2.419602 3.596771 10.384721 1.549791 13 C 4.631376 3.311417 4.125778 11.733294 1.531780 14 C 3.005311 5.365015 6.865208 10.069480 2.546771 15 C 1.297557 4.891397 6.464121 8.861605 2.529175 16 C 5.501059 4.152136 4.297596 12.858755 2.570172 17 C 5.440750 3.592336 4.418369 12.084934 2.544919 18 C 1.375819 5.982474 7.793481 6.859209 4.382315 19 C 6.832177 5.042020 4.744573 14.146501 3.860738 20 C 6.783100 4.579556 4.853637 13.434254 3.840023 21 C 6.065237 2.199277 1.324105 12.360292 3.507254 22 C 2.314948 6.420907 7.942947 7.768042 4.753041 23 C 7.360781 5.196078 4.986792 14.384176 4.326846 24 C 2.448970 6.709117 8.678050 5.391744 5.484660 25 C 6.430830 1.323535 1.353611 11.832528 4.039362 26 C 3.734747 7.909707 9.798999 4.832230 6.781624 27 C 2.827976 6.495345 8.631461 4.832498 5.530227 28 C 4.870162 8.771601 10.742731 3.509812 7.876575 29 C 4.212084 7.515403 9.685221 3.509885 6.823792 30 C 5.063464 8.597874 10.693264 2.592093 7.897521 31 C 6.457866 9.732474 11.845232 1.163531 9.213744 32 H 3.327937 4.925424 5.933477 10.929982 2.141521 33 H 2.999023 2.717506 4.209074 9.417888 2.165549 34 H 4.022430 3.298834 3.917536 11.047828 2.202770 35 H 2.764329 5.292281 7.051377 9.268690 2.819046 36 H 4.039500 5.460163 6.747515 11.021518 2.763134 37 H 3.252204 6.374544 7.830127 10.137901 3.497058 38 H 3.752264 1.945368 4.033808 9.614901 1.929741 39 H 5.198973 3.496369 4.752034 11.357761 2.709138 40 H 7.576608 5.867036 5.273907 15.005168 4.724270 41 H 7.518786 5.168989 5.457156 13.820709 4.711580 42 H 6.402809 3.227060 2.154165 12.972634 3.908193 43 H 3.358825 7.255785 8.682409 7.738196 5.766145 44 H 7.142328 2.102566 2.149661 12.019683 4.873399 45 H 4.093840 8.330766 10.071660 5.636197 7.082029 46 H 2.452245 5.727581 7.916765 5.653465 4.738201 47 H 5.836950 9.732968 11.645744 3.491018 8.861990 48 H 4.845886 7.643974 9.863107 3.491092 7.148431 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560773 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403772 5.861123 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851791 5.829124 20 C 4.740600 4.792197 2.440261 4.674861 6.151835 21 C 4.803709 2.523871 3.402007 5.991538 5.400926 22 C 3.912917 4.503591 6.154382 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183459 6.522002 24 C 4.924504 5.527309 6.982489 5.318029 3.578016 25 C 5.570224 3.465678 4.006426 6.469719 6.135867 26 C 6.153943 6.679939 8.288187 6.583041 4.722113 27 C 5.200571 5.762588 6.971108 5.365770 4.115719 28 C 7.344182 7.806666 9.382507 7.655690 5.970252 29 C 6.562178 7.034713 8.236530 6.632464 5.501239 30 C 7.522263 7.964036 9.362688 7.679842 6.298477 31 C 8.895428 9.286738 10.656453 8.982926 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187907 2.617943 34 H 2.745377 1.088794 2.861092 4.219335 3.076708 35 H 2.163939 4.187557 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093194 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161830 5.049957 3.426965 5.636675 6.479468 41 H 5.623756 5.704730 3.426533 5.379607 7.006921 42 H 4.969324 2.862407 3.711435 6.238340 5.568108 43 H 4.949668 5.363952 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798488 7.183214 6.978389 45 H 6.339642 6.866910 8.569956 6.883331 4.849159 46 H 4.546824 5.147753 6.111160 4.615956 3.708903 47 H 8.285535 8.718627 10.374657 8.627662 6.868261 48 H 7.027460 7.462279 8.476172 6.967887 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620364 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439583 4.090592 6.840092 4.147094 4.710094 22 C 6.648418 7.243112 1.373371 8.011244 8.523771 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880778 7.709654 1.467740 9.232259 9.085485 25 C 4.602658 4.080863 7.279427 5.197966 4.728863 26 C 9.106529 9.076493 2.508205 10.473302 10.449351 27 C 8.053267 7.460669 2.478545 9.350373 8.835403 28 C 10.292850 10.057034 3.777478 11.649384 11.439942 29 C 9.369543 8.619355 3.758526 10.646388 9.979759 30 C 10.413985 9.856067 4.267157 11.731384 11.230696 31 C 11.753566 11.064908 5.695692 13.054033 12.426612 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612496 5.446813 5.718653 34 H 2.909210 4.161338 4.713268 4.189207 5.156161 35 H 4.551097 3.809524 4.075132 5.572798 4.968538 36 H 3.362502 2.986333 5.339820 4.149285 3.837070 37 H 4.553006 4.616685 4.323598 5.522060 5.572668 38 H 3.982395 2.866324 4.858344 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347719 4.591194 7.109596 3.980433 5.090113 43 H 7.567210 8.278965 2.219678 8.921792 9.548362 44 H 5.483427 4.605835 7.994869 5.958156 5.140191 45 H 9.245729 9.484181 2.740927 10.617960 10.833673 46 H 7.274386 6.487864 2.665989 8.525299 7.850746 47 H 11.234235 11.094221 4.655314 12.600594 12.476502 48 H 9.696814 8.688759 4.628169 10.915090 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711890 8.834997 0.000000 24 C 7.859891 2.536360 9.745295 0.000000 25 C 2.089800 7.649704 5.229695 8.000071 0.000000 26 C 8.956151 3.029971 11.059050 1.403609 9.169460 27 C 7.982690 3.768179 9.669791 1.403615 7.768152 28 C 10.003107 4.411596 12.148169 2.425137 10.004577 29 C 9.138500 4.951270 10.892313 2.425992 8.732559 30 C 10.088153 5.212569 12.075766 2.799652 9.808539 31 C 11.323459 6.617428 13.335112 4.228213 10.894349 32 H 4.797790 4.233791 4.856989 5.688929 5.924570 33 H 3.247337 3.775205 6.101400 4.630867 3.889929 34 H 2.645799 4.497219 5.139895 5.981279 4.132591 35 H 6.304747 4.871473 5.719498 4.864054 6.452098 36 H 5.961843 5.803190 4.323038 6.375251 6.415447 37 H 6.876156 4.697792 5.948930 5.370473 7.496866 38 H 3.671177 5.579697 5.076068 5.536362 3.129334 39 H 4.554648 7.206486 3.375042 7.309910 4.103670 40 H 4.637373 8.530624 2.164082 9.965336 5.932467 41 H 5.520205 9.390013 2.146713 9.746081 5.204376 42 H 1.080769 6.922280 4.803374 8.247410 3.149698 43 H 7.584221 1.081200 9.807877 2.945857 8.443372 44 H 3.135141 8.478649 5.778259 8.578725 1.081214 45 H 9.135260 2.738690 11.322552 2.164547 9.573064 46 H 7.324562 4.028947 8.748521 2.148134 7.000799 47 H 10.886033 5.076699 13.148449 3.409854 10.946967 48 H 9.440730 5.892827 11.027252 3.411061 8.805917 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810348 6.134353 8.076459 7.512714 8.386275 33 H 5.731529 4.910493 6.825349 6.149716 7.007705 34 H 7.024379 6.427540 8.244147 7.740385 8.562625 35 H 6.187672 4.660767 7.125540 5.841396 6.979682 36 H 7.661090 6.340303 8.715451 7.574327 8.680299 37 H 6.510417 5.573908 7.606957 6.818176 7.743869 38 H 6.874745 5.163501 7.721813 6.239474 7.448169 39 H 8.704008 6.881460 9.575352 7.946200 9.241388 40 H 11.149882 10.190484 12.375362 11.514542 12.545501 41 H 11.133038 9.363879 12.047859 10.426332 11.729277 42 H 9.279010 8.530613 10.407906 9.744376 10.622037 43 H 2.927629 4.311123 4.259504 5.312225 5.292655 44 H 9.750787 8.196447 10.477616 9.042356 10.155605 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322550 3.301126 0.000000 34 H 9.925556 2.578088 1.778482 0.000000 35 H 8.218949 3.061666 4.289298 4.727586 0.000000 36 H 9.955212 2.501238 4.743043 4.520136 1.775669 37 H 9.049747 2.483911 4.905943 4.855760 1.774303 38 H 8.613328 4.033232 2.566556 3.473929 3.486811 39 H 10.381135 4.310103 4.507687 4.621380 3.490812 40 H 13.895143 4.521077 6.126002 4.662600 6.452912 41 H 12.859395 5.808303 6.570002 6.159628 5.525935 42 H 11.905171 4.726802 3.641128 2.544267 6.711848 43 H 6.626687 5.172364 4.590709 5.262714 5.934189 44 H 11.147084 6.857673 4.779880 5.184206 7.047450 45 H 4.583095 6.842692 5.943360 7.047386 6.647481 46 H 4.597680 5.562935 4.412191 5.915229 3.817476 47 H 2.673675 8.957272 7.720339 9.090136 8.141646 48 H 2.673386 8.041529 6.636292 8.266506 6.066378 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133475 4.671952 2.394814 0.000000 40 H 4.961528 6.181012 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731747 2.501129 4.303173 42 H 6.195800 7.016033 4.496751 5.225018 4.233963 43 H 6.849209 5.674941 6.556677 8.261195 9.375901 44 H 7.091619 8.242643 3.648089 4.460367 6.723916 45 H 7.970089 6.712325 7.409544 9.223194 11.207068 46 H 5.513628 4.974545 4.242452 5.853890 9.416088 47 H 9.700360 8.515570 8.757388 10.637761 13.290269 48 H 7.821832 7.237781 6.324308 7.910281 11.839777 41 42 43 44 45 41 H 0.000000 42 H 5.989937 0.000000 43 H 10.432907 7.586891 0.000000 44 H 5.409548 4.166842 9.274839 0.000000 45 H 11.589673 9.337617 2.281345 10.236754 0.000000 46 H 8.334574 7.935122 4.777520 7.400580 4.298856 47 H 13.105026 11.246245 4.716267 11.429164 2.459481 48 H 10.351814 10.135708 6.332059 8.995378 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936268962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393672425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2206 2169. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001311 -0.000001723 -0.000001286 2 9 0.000000843 -0.000001191 0.000000990 3 9 -0.000000728 0.000000882 0.000002645 4 8 -0.000000541 0.000000800 0.000000627 5 7 0.000000212 -0.000000432 0.000002385 6 7 0.000000197 -0.000000173 -0.000001433 7 7 -0.000000140 0.000000141 0.000002678 8 7 0.000000231 -0.000000584 0.000004127 9 7 -0.000000789 0.000001214 -0.000003380 10 6 -0.000000170 0.000000067 0.000000529 11 6 0.000000114 -0.000000284 -0.000000656 12 6 0.000000467 -0.000000745 0.000001173 13 6 -0.000000291 0.000000220 0.000001209 14 6 -0.000000399 0.000000588 -0.000001240 15 6 0.000000459 -0.000000591 -0.000001180 16 6 0.000000335 -0.000000314 0.000001176 17 6 -0.000000696 0.000001106 0.000001625 18 6 0.000000550 -0.000000674 -0.000001781 19 6 0.000000120 -0.000000174 0.000001858 20 6 -0.000000956 0.000001356 0.000001941 21 6 0.000000647 -0.000000934 0.000003157 22 6 0.000001106 -0.000001564 -0.000001953 23 6 -0.000000529 0.000000648 0.000002290 24 6 0.000000209 -0.000000305 -0.000002186 25 6 -0.000000130 0.000000257 0.000003623 26 6 0.000000552 -0.000000753 -0.000002805 27 6 -0.000000353 0.000000545 -0.000001839 28 6 0.000000346 -0.000000325 -0.000003215 29 6 -0.000000564 0.000000969 -0.000002192 30 6 -0.000000277 0.000000474 -0.000002783 31 6 -0.000000710 0.000000864 -0.000003070 32 1 0.000000532 -0.000000732 -0.000000571 33 1 0.000000581 -0.000000805 0.000000874 34 1 0.000000959 -0.000001325 0.000001106 35 1 -0.000000736 0.000001064 -0.000001311 36 1 -0.000000570 0.000000838 -0.000000885 37 1 -0.000000213 0.000000344 -0.000002077 38 1 -0.000000593 0.000000805 0.000001268 39 1 -0.000001190 0.000001613 0.000001315 40 1 0.000000450 -0.000000678 0.000001976 41 1 -0.000001465 0.000002005 0.000002246 42 1 0.000001055 -0.000001501 0.000003031 43 1 0.000001498 -0.000002117 -0.000002218 44 1 -0.000000585 0.000000738 0.000004208 45 1 0.000001069 -0.000001416 -0.000003026 46 1 -0.000000654 0.000000921 -0.000001445 47 1 0.000000565 -0.000000733 -0.000003566 48 1 -0.000001129 0.000001613 -0.000001959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000033 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 1.18D-11 DEPred=-1.16D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.69459941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58982 0.41018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 0.00000 -0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 -0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 0.00000 -0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -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 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.399102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633129 2.627137 2 9 0 -3.562614 -1.017879 1.751505 3 9 0 -6.953658 -0.906175 -1.480694 4 8 0 -0.769905 0.275549 -1.203634 5 7 0 -2.138739 1.986179 0.763988 6 7 0 1.556313 -1.068447 0.257636 7 7 0 -1.855250 2.696681 -0.349373 8 7 0 -3.726374 3.486133 0.631533 9 7 0 8.613565 0.928115 -1.745826 10 6 0 -1.497813 -0.216167 -0.101792 11 6 0 -0.873094 -1.582567 0.305070 12 6 0 -1.381769 0.793726 1.068037 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802281 -2.536252 -0.888868 15 6 0 0.489296 -1.406007 0.914281 16 6 0 -3.934333 -0.803303 0.467792 17 6 0 -3.417792 -0.208302 -1.772192 18 6 0 2.655888 -0.964240 1.077972 19 6 0 -5.274496 -0.973790 0.158921 20 6 0 -4.752360 -0.368211 -2.134176 21 6 0 -3.260865 2.458882 1.325297 22 6 0 2.411824 -1.233736 2.402342 23 6 0 -5.660374 -0.748563 -1.155942 24 6 0 3.943020 -0.572129 0.491625 25 6 0 -2.836138 3.584627 -0.383378 26 6 0 5.139553 -0.645138 1.221759 27 6 0 3.982842 -0.109137 -0.832833 28 6 0 6.342447 -0.258832 0.652499 29 6 0 5.180357 0.278328 -1.413935 30 6 0 6.367809 0.206444 -0.671247 31 6 0 7.605529 0.604015 -1.263509 32 1 0 -1.531106 -2.008903 1.069149 33 1 0 -0.331249 1.063727 1.198439 34 1 0 -1.765288 0.383514 2.000834 35 1 0 -0.133753 -2.135251 -1.652108 36 1 0 -1.794010 -2.674820 -1.327438 37 1 0 -0.424517 -3.511295 -0.570393 38 1 0 -0.985362 1.225216 -1.278104 39 1 0 -2.686367 0.082953 -2.517842 40 1 0 -5.988726 -1.269216 0.918752 41 1 0 -5.088824 -0.202976 -3.151948 42 1 0 -3.686942 2.036007 2.224017 43 1 0 3.095116 -1.209385 3.239905 44 1 0 -2.900646 4.328057 -1.165794 45 1 0 5.137213 -1.017688 2.241095 46 1 0 3.057368 -0.055766 -1.396090 47 1 0 7.264103 -0.319642 1.222214 48 1 0 5.203993 0.638259 -2.437581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545748 4.266735 6.301749 0.000000 5 N 4.998354 3.467993 6.048781 2.944740 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820844 7 N 5.869885 4.596383 6.344622 2.787403 1.350834 8 N 7.094542 4.644059 5.845446 4.734596 2.188148 9 N 9.345254 12.817080 15.677160 9.421747 11.091920 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593757 2.916355 6.358587 2.409019 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110530 6.391154 2.829550 4.997042 15 C 1.749197 4.155666 7.834750 2.983083 4.293726 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255101 9.944522 4.298705 5.638440 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883941 3.515761 5.730089 4.167411 1.340777 22 C 1.712540 6.013659 10.143841 5.040278 5.810307 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623682 11.078773 5.079775 6.603552 25 C 7.016621 5.125286 6.190750 3.986494 2.087547 26 C 4.702805 8.726240 12.394238 6.453827 7.752864 27 C 4.966828 8.027361 10.984627 4.782686 6.664378 28 C 6.077176 9.994709 13.481690 7.369962 8.773997 29 C 6.285540 9.388274 12.191875 5.953977 7.824913 30 C 6.759532 10.294756 13.392334 7.157875 8.808445 31 C 8.184086 11.681108 14.638913 8.382086 10.048477 32 H 2.797449 2.361093 6.092764 3.311147 4.052533 33 H 3.241737 3.883386 7.410436 2.565852 2.075255 34 H 3.293179 2.292694 6.379930 3.357240 2.058589 35 H 4.400680 4.958850 6.931891 2.533332 5.181088 36 H 4.822415 3.918328 5.456515 3.125507 5.120333 37 H 3.893447 4.632060 7.088369 3.854928 5.911120 38 H 5.145235 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331751 3.833089 40 H 6.972799 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780651 3.092725 5.749152 4.832919 2.128638 43 H 2.449417 6.824762 11.106478 6.073586 6.613246 44 H 7.958342 6.125999 6.627462 4.578680 3.128731 45 H 4.435366 8.713592 12.651217 6.959358 8.009028 46 H 4.893290 7.393049 10.047437 3.846404 5.986234 47 H 6.780830 10.862112 14.484283 8.413339 9.692276 48 H 7.109437 9.856197 12.292655 6.110780 8.122969 6 7 8 9 10 6 N 0.000000 7 N 5.116973 0.000000 8 N 6.985040 2.255330 0.000000 9 N 7.602955 10.708594 12.824561 0.000000 10 C 3.191121 2.945122 4.383067 10.307870 0.000000 11 C 2.483664 4.439019 5.825762 10.025288 1.556553 12 C 3.571662 2.419602 3.596771 10.384729 1.549791 13 C 4.631377 3.311416 4.125776 11.733297 1.531780 14 C 3.005309 5.365015 6.865206 10.069477 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501059 4.152136 4.297595 12.858758 2.570172 17 C 5.440751 3.592336 4.418366 12.084936 2.544919 18 C 1.375819 5.982477 7.793484 6.859209 4.382316 19 C 6.832178 5.042020 4.744572 14.146503 3.860738 20 C 6.783100 4.579556 4.853634 13.434256 3.840023 21 C 6.065241 2.199277 1.324105 12.360304 3.507253 22 C 2.314948 6.420906 7.942946 7.768042 4.753041 23 C 7.360781 5.196078 4.986790 14.384177 4.326846 24 C 2.448970 6.709122 8.678056 5.391745 5.484661 25 C 6.430834 1.323535 1.353612 11.832540 4.039362 26 C 3.734747 7.909708 9.799001 4.832230 6.781624 27 C 2.827975 6.495358 8.631474 4.832498 5.530231 28 C 4.870162 8.771604 10.742735 3.509812 7.876576 29 C 4.212083 7.515416 9.685236 3.509885 6.823796 30 C 5.063464 8.597882 10.693275 2.592093 7.897524 31 C 6.457866 9.732484 11.845244 1.163531 9.213747 32 H 3.327937 4.925424 5.933476 10.929982 2.141521 33 H 2.999028 2.717506 4.209074 9.417897 2.165549 34 H 4.022433 3.298834 3.917536 11.047834 2.202771 35 H 2.764329 5.292281 7.051376 9.268687 2.819046 36 H 4.039499 5.460163 6.747513 11.021516 2.763134 37 H 3.252202 6.374544 7.830126 10.137895 3.497058 38 H 3.752266 1.945368 4.033808 9.614907 1.929741 39 H 5.198974 3.496368 4.752032 11.357763 2.709138 40 H 7.576608 5.867036 5.273906 15.005170 4.724270 41 H 7.518786 5.168988 5.457153 13.820710 4.711580 42 H 6.402813 3.227060 2.154165 12.972646 3.908192 43 H 3.358825 7.255783 8.682409 7.738197 5.766144 44 H 7.142331 2.102566 2.149661 12.019696 4.873399 45 H 4.093841 8.330762 10.071656 5.636196 7.082028 46 H 2.452243 5.727599 7.916782 5.653465 4.738207 47 H 5.836950 9.732969 11.645746 3.491018 8.861990 48 H 4.845886 7.643992 9.863127 3.491092 7.148437 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486769 17 C 3.560773 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403774 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740600 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400926 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074266 5.062726 2.795202 5.183458 6.522002 24 C 4.924504 5.527313 6.982490 5.318028 3.578016 25 C 5.570224 3.465677 4.006425 6.469718 6.135867 26 C 6.153943 6.679940 8.288188 6.583042 4.722113 27 C 5.200571 5.762597 6.971111 5.365765 4.115719 28 C 7.344183 7.806669 9.382508 7.655690 5.970253 29 C 6.562178 7.034722 8.236533 6.632459 5.501238 30 C 7.522263 7.964043 9.362690 7.679839 6.298477 31 C 8.895428 9.286745 10.656455 8.982923 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088794 2.861093 4.219336 3.076708 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161830 5.049957 3.426965 5.636673 6.479468 41 H 5.623756 5.704730 3.426533 5.379606 7.006921 42 H 4.969323 2.862406 3.711434 6.238339 5.568109 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798487 7.183214 6.978389 45 H 6.339643 6.866907 8.569956 6.883334 4.849160 46 H 4.546823 5.147766 6.111164 4.615948 3.708902 47 H 8.285536 8.718627 10.374657 8.627663 6.868261 48 H 7.027460 7.462291 8.476176 6.967880 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439582 4.090590 6.840095 4.147093 4.710092 22 C 6.648418 7.243112 1.373371 8.011244 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602657 4.080862 7.279429 5.197965 4.728862 26 C 9.106530 9.076493 2.508205 10.473302 10.449351 27 C 8.053270 7.460671 2.478545 9.350375 8.835405 28 C 10.292851 10.057035 3.777479 11.649385 11.439942 29 C 9.369546 8.619357 3.758526 10.646390 9.979761 30 C 10.413987 9.856068 4.267157 11.731385 11.230697 31 C 11.753568 11.064910 5.695692 13.054035 12.426613 32 H 2.755104 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612499 5.446813 5.718653 34 H 2.909210 4.161338 4.713270 4.189207 5.156161 35 H 4.551096 3.809523 4.075132 5.572797 4.968536 36 H 3.362500 2.986333 5.339820 4.149283 3.837069 37 H 4.553005 4.616685 4.323597 5.522059 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347717 4.591192 7.109599 3.980431 5.090111 43 H 7.567210 8.278964 2.219678 8.921792 9.548361 44 H 5.483426 4.605834 7.994872 5.958155 5.140189 45 H 9.245729 9.484181 2.740927 10.617960 10.833673 46 H 7.274389 6.487866 2.665989 8.525302 7.850748 47 H 11.234235 11.094221 4.655314 12.600594 12.476502 48 H 9.696818 8.688762 4.628169 10.915093 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711889 8.834997 0.000000 24 C 7.859897 2.536360 9.745295 0.000000 25 C 2.089800 7.649703 5.229694 8.000076 0.000000 26 C 8.956153 3.029971 11.059050 1.403609 9.169461 27 C 7.982702 3.768179 9.669793 1.403615 7.768165 28 C 10.003111 4.411596 12.148170 2.425137 10.004581 29 C 9.138513 4.951270 10.892315 2.425992 8.732574 30 C 10.088162 5.212570 12.075768 2.799652 9.808549 31 C 11.323470 6.617429 13.335113 4.228213 10.894361 32 H 4.797789 4.233791 4.856989 5.688929 5.924570 33 H 3.247337 3.775204 6.101400 4.630872 3.889929 34 H 2.645799 4.497218 5.139896 5.981283 4.132591 35 H 6.304746 4.871474 5.719496 4.864053 6.452098 36 H 5.961842 5.803191 4.323037 6.375250 6.415447 37 H 6.876155 4.697792 5.948929 5.370470 7.496866 38 H 3.671177 5.579695 5.076068 5.536365 3.129333 39 H 4.554646 7.206485 3.375042 7.309911 4.103668 40 H 4.637372 8.530624 2.164082 9.965337 5.932466 41 H 5.520203 9.390012 2.146713 9.746081 5.204375 42 H 1.080769 6.922280 4.803372 8.247415 3.149698 43 H 7.584220 1.081200 9.807876 2.945858 8.443370 44 H 3.135141 8.478648 5.778258 8.578730 1.081214 45 H 9.135257 2.738690 11.322552 2.164548 9.573060 46 H 7.324579 4.028948 8.748524 2.148134 7.000818 47 H 10.886035 5.076699 13.148449 3.409854 10.946968 48 H 9.440748 5.892828 11.027255 3.411061 8.805937 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512714 8.386275 33 H 5.731530 4.910505 6.825352 6.149727 7.007713 34 H 7.024380 6.427549 8.244149 7.740394 8.562631 35 H 6.187673 4.660762 7.125540 5.841391 6.979679 36 H 7.661091 6.340299 8.715451 7.574322 8.680297 37 H 6.510417 5.573900 7.606956 6.818167 7.743864 38 H 6.874745 5.163508 7.721814 6.239482 7.448174 39 H 8.704008 6.881462 9.575352 7.946202 9.241389 40 H 11.149883 10.190486 12.375363 11.514545 12.545502 41 H 11.133037 9.363879 12.047859 10.426333 11.729277 42 H 9.279012 8.530625 10.407910 9.744389 10.622046 43 H 2.927628 4.311124 4.259504 5.312226 5.292655 44 H 9.750788 8.196461 10.477620 9.042372 10.155616 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322558 3.301126 0.000000 34 H 9.925562 2.578088 1.778482 0.000000 35 H 8.218946 3.061666 4.289298 4.727586 0.000000 36 H 9.955209 2.501238 4.743043 4.520135 1.775669 37 H 9.049741 2.483911 4.905944 4.855760 1.774303 38 H 8.613334 4.033232 2.566555 3.473929 3.486811 39 H 10.381136 4.310103 4.507687 4.621380 3.490811 40 H 13.895145 4.521076 6.126002 4.662601 6.452911 41 H 12.859395 5.808304 6.570002 6.159629 5.525933 42 H 11.905181 4.726801 3.641128 2.544267 6.711847 43 H 6.626687 5.172364 4.590708 5.262714 5.934190 44 H 11.147097 6.857673 4.779880 5.184206 7.047450 45 H 4.583095 6.842693 5.943357 7.047384 6.647485 46 H 4.597680 5.562934 4.412206 5.915240 3.817466 47 H 2.673675 8.957273 7.720339 9.090136 8.141648 48 H 2.673386 8.041528 6.636306 8.266517 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961525 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731747 2.501129 4.303173 42 H 6.195798 7.016031 4.496750 5.225016 4.233961 43 H 6.849210 5.674942 6.556675 8.261194 9.375901 44 H 7.091619 8.242642 3.648089 4.460365 6.723915 45 H 7.970092 6.712330 7.409541 9.223193 11.207068 46 H 5.513622 4.974532 4.242464 5.853893 9.416091 47 H 9.700361 8.515571 8.757388 10.637761 13.290269 48 H 7.821826 7.237769 6.324319 7.910284 11.839780 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432906 7.586891 0.000000 44 H 5.409546 4.166842 9.274838 0.000000 45 H 11.589672 9.337615 2.281343 10.236750 0.000000 46 H 8.334576 7.935137 4.777521 7.400599 4.298856 47 H 13.105026 11.246247 4.716266 11.429165 2.459481 48 H 10.351815 10.135724 6.332060 8.995400 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935519078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392922506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2446 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001319 -0.000001737 -0.000001256 2 9 0.000000810 -0.000001184 0.000000956 3 9 -0.000000796 0.000000877 0.000002626 4 8 -0.000000518 0.000000781 0.000000586 5 7 0.000000055 -0.000000479 0.000002543 6 7 0.000000335 -0.000000117 -0.000001458 7 7 -0.000000066 0.000000090 0.000002656 8 7 0.000000275 -0.000000630 0.000004210 9 7 -0.000000828 0.000001213 -0.000003367 10 6 -0.000000248 0.000000033 0.000000565 11 6 0.000000016 -0.000000236 -0.000000723 12 6 0.000000483 -0.000000706 0.000001175 13 6 -0.000000390 0.000000199 0.000001175 14 6 -0.000000399 0.000000571 -0.000001266 15 6 0.000000467 -0.000000619 -0.000001116 16 6 0.000000382 -0.000000286 0.000001110 17 6 -0.000000593 0.000001088 0.000001764 18 6 0.000000442 -0.000000710 -0.000001800 19 6 0.000000210 -0.000000173 0.000001944 20 6 -0.000000942 0.000001369 0.000001877 21 6 0.000000764 -0.000000962 0.000003079 22 6 0.000001122 -0.000001562 -0.000001956 23 6 -0.000000527 0.000000647 0.000002325 24 6 0.000000254 -0.000000305 -0.000002155 25 6 -0.000000247 0.000000361 0.000003583 26 6 0.000000528 -0.000000773 -0.000002803 27 6 -0.000000386 0.000000557 -0.000001856 28 6 0.000000316 -0.000000386 -0.000003087 29 6 -0.000000652 0.000000982 -0.000002224 30 6 -0.000000324 0.000000484 -0.000002793 31 6 -0.000000532 0.000000908 -0.000003144 32 1 0.000000553 -0.000000736 -0.000000555 33 1 0.000000594 -0.000000804 0.000000884 34 1 0.000000968 -0.000001322 0.000001075 35 1 -0.000000733 0.000001067 -0.000001303 36 1 -0.000000552 0.000000844 -0.000000872 37 1 -0.000000210 0.000000342 -0.000002068 38 1 -0.000000588 0.000000811 0.000001268 39 1 -0.000001198 0.000001605 0.000001305 40 1 0.000000434 -0.000000674 0.000001970 41 1 -0.000001485 0.000002004 0.000002218 42 1 0.000001073 -0.000001455 0.000002979 43 1 0.000001489 -0.000002113 -0.000002240 44 1 -0.000000577 0.000000739 0.000004193 45 1 0.000001076 -0.000001433 -0.000003047 46 1 -0.000000642 0.000000938 -0.000001436 47 1 0.000000596 -0.000000748 -0.000003565 48 1 -0.000001129 0.000001644 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004210 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000045 Search for a local minimum. Step number 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= -1.09D-11 DEPred=-3.40D-12 R= 3.21D+00 Trust test= 3.21D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.44171264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 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0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.783138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633152 2.627133 2 9 0 -3.562608 -1.017863 1.751513 3 9 0 -6.953668 -0.906170 -1.480669 4 8 0 -0.769908 0.275529 -1.203651 5 7 0 -2.138722 1.986180 0.763968 6 7 0 1.556309 -1.068450 0.257636 7 7 0 -1.855238 2.696672 -0.349401 8 7 0 -3.726344 3.486148 0.631518 9 7 0 8.613554 0.928158 -1.745805 10 6 0 -1.497812 -0.216176 -0.101801 11 6 0 -0.873098 -1.582575 0.305069 12 6 0 -1.381758 0.793725 1.068020 13 6 0 -2.971746 -0.418648 -0.466322 14 6 0 -0.802287 -2.536267 -0.888864 15 6 0 0.489293 -1.406017 0.914280 16 6 0 -3.934332 -0.803295 0.467800 17 6 0 -3.417800 -0.208317 -1.772191 18 6 0 2.655884 -0.964249 1.077972 19 6 0 -5.274498 -0.973778 0.158937 20 6 0 -4.752371 -0.368223 -2.134167 21 6 0 -3.260838 2.458897 1.325285 22 6 0 2.411822 -1.233755 2.402340 23 6 0 -5.660382 -0.748561 -1.155925 24 6 0 3.943014 -0.572128 0.491628 25 6 0 -2.836118 3.584627 -0.383402 26 6 0 5.139552 -0.645169 1.221753 27 6 0 3.982832 -0.109096 -0.832815 28 6 0 6.342445 -0.258853 0.652497 29 6 0 5.180345 0.278380 -1.413913 30 6 0 6.367801 0.206465 -0.671235 31 6 0 7.605520 0.604048 -1.263492 32 1 0 -1.531111 -2.008906 1.069149 33 1 0 -0.331235 1.063721 1.198415 34 1 0 -1.765274 0.383521 2.000822 35 1 0 -0.133755 -2.135273 -1.652106 36 1 0 -1.794016 -2.674833 -1.327436 37 1 0 -0.424527 -3.511310 -0.570383 38 1 0 -0.985362 1.225196 -1.278126 39 1 0 -2.686377 0.082927 -2.517847 40 1 0 -5.988726 -1.269194 0.918775 41 1 0 -5.088839 -0.202994 -3.151939 42 1 0 -3.686910 2.036033 2.224012 43 1 0 3.095115 -1.209408 3.239902 44 1 0 -2.900628 4.328051 -1.165823 45 1 0 5.137215 -1.017754 2.241076 46 1 0 3.057354 -0.055701 -1.396065 47 1 0 7.264104 -0.319688 1.222204 48 1 0 5.203976 0.638344 -2.437547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770985 4.686018 0.000000 4 O 4.545760 4.266735 6.301748 0.000000 5 N 4.998367 3.467992 6.048784 2.944742 0.000000 6 N 2.562173 5.332686 8.687217 3.058255 4.820829 7 N 5.869901 4.596381 6.344621 2.787404 1.350834 8 N 7.094553 4.644062 5.845461 4.734600 2.188148 9 N 9.345253 12.817065 15.677163 9.421742 11.091880 10 C 3.815824 2.888054 5.669544 1.409145 2.451672 11 C 2.840292 3.105571 6.373360 2.395711 3.814237 12 C 3.593769 2.916354 6.358588 2.409020 1.444781 13 C 4.998346 2.372123 4.137907 2.423556 2.826790 14 C 3.952728 4.110538 6.391161 2.829547 4.997043 15 C 1.749196 4.155662 7.834749 2.983088 4.293723 16 C 5.234935 1.353564 3.594927 3.737806 3.330631 17 C 6.233203 3.618400 3.615847 2.751122 3.589423 18 C 2.536747 6.255093 9.944522 4.298710 5.638429 19 C 6.554619 2.338548 2.347870 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140083 4.557802 21 C 5.883950 3.515764 5.730100 4.167414 1.340776 22 C 1.712541 6.013651 10.143839 5.040289 5.810309 23 C 7.505850 3.595327 1.342717 4.996776 4.854573 24 C 3.975753 7.623671 11.078774 5.079777 6.603532 25 C 7.016636 5.125286 6.190756 3.986498 2.087547 26 C 4.702805 8.726233 12.394239 6.453835 7.752860 27 C 4.966827 8.027345 10.984628 4.782676 6.664332 28 C 6.077176 9.994699 13.481692 7.369967 8.773984 29 C 6.285539 9.388258 12.191877 5.953967 7.824863 30 C 6.759531 10.294742 13.392336 7.157872 8.808412 31 C 8.184085 11.681093 14.638916 8.382082 10.048440 32 H 2.797446 2.361095 6.092760 3.311146 4.052534 33 H 3.241754 3.883386 7.410437 2.565853 2.075255 34 H 3.293186 2.292693 6.379930 3.357240 2.058588 35 H 4.400674 4.958857 6.931904 2.533331 5.181088 36 H 4.822410 3.918341 5.456524 3.125500 5.120335 37 H 3.893435 4.632065 7.088374 3.854927 5.911120 38 H 5.145250 4.566424 6.340696 0.976645 2.465662 39 H 6.426921 4.495215 4.501535 2.331750 3.833093 40 H 6.972793 2.577337 2.611558 5.841825 5.044200 41 H 8.346999 5.199734 2.600997 4.762140 5.369358 42 H 5.780656 3.092732 5.749168 4.832923 2.128638 43 H 2.449418 6.824754 11.106475 6.073599 6.613250 44 H 7.958358 6.125999 6.627468 4.578683 3.128731 45 H 4.435366 8.713587 12.651217 6.959370 8.009041 46 H 4.893289 7.393030 10.047438 3.846384 5.986169 47 H 6.780829 10.862104 14.484285 8.413347 9.692272 48 H 7.109436 9.856178 12.292658 6.110764 8.122905 6 7 8 9 10 6 N 0.000000 7 N 5.116961 0.000000 8 N 6.985025 2.255330 0.000000 9 N 7.602955 10.708557 12.824510 0.000000 10 C 3.191116 2.945122 4.383072 10.307860 0.000000 11 C 2.483664 4.439018 5.825765 10.025289 1.556553 12 C 3.571646 2.419602 3.596771 10.384697 1.549791 13 C 4.631375 3.311417 4.125786 11.733292 1.531780 14 C 3.005315 5.365014 6.865214 10.069490 2.546772 15 C 1.297557 4.891398 6.464119 8.861604 2.529176 16 C 5.501056 4.152135 4.297603 12.858749 2.570172 17 C 5.440752 3.592337 4.418380 12.084938 2.544919 18 C 1.375819 5.982471 7.793471 6.859209 4.382314 19 C 6.832176 5.042018 4.744582 14.146497 3.860738 20 C 6.783102 4.579558 4.853650 13.434261 3.840023 21 C 6.065225 2.199277 1.324105 12.360256 3.507257 22 C 2.314948 6.420914 7.942945 7.768040 4.753044 23 C 7.360781 5.196078 4.986804 14.384178 4.326846 24 C 2.448970 6.709107 8.678032 5.391744 5.484657 25 C 6.430822 1.323536 1.353611 11.832496 4.039364 26 C 3.734745 7.909710 9.798993 4.832230 6.781625 27 C 2.827978 6.495312 8.631422 4.832498 5.530218 28 C 4.870161 8.771598 10.742718 3.509812 7.876574 29 C 4.212086 7.515367 9.685178 3.509884 6.823782 30 C 5.063464 8.597853 10.693234 2.592093 7.897516 31 C 6.457866 9.732450 11.845198 1.163531 9.213737 32 H 3.327938 4.925424 5.933480 10.929983 2.141521 33 H 2.999007 2.717508 4.209073 9.417858 2.165549 34 H 4.022416 3.298834 3.917536 11.047801 2.202770 35 H 2.764333 5.292280 7.051383 9.268700 2.819047 36 H 4.039503 5.460161 6.747524 11.021528 2.763134 37 H 3.252213 6.374543 7.830133 10.137919 3.497058 38 H 3.752261 1.945368 4.033811 9.614891 1.929741 39 H 5.198976 3.496371 4.752046 11.357768 2.709137 40 H 7.576605 5.867034 5.273914 15.005163 4.724270 41 H 7.518790 5.168991 5.457171 13.820720 4.711580 42 H 6.402796 3.227060 2.154164 12.972595 3.908197 43 H 3.358825 7.255794 8.682408 7.738193 5.766149 44 H 7.142321 2.102566 2.149662 12.019652 4.873401 45 H 4.093837 8.330782 10.071668 5.636197 7.082033 46 H 2.452249 5.727532 7.916713 5.653464 4.738186 47 H 5.836948 9.732973 11.645739 3.491018 8.861991 48 H 4.845889 7.643924 9.863051 3.491091 7.148419 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060949 0.000000 15 C 1.502804 2.891943 3.854835 2.489372 0.000000 16 C 3.163055 3.070240 1.395389 3.827981 4.486767 17 C 3.560772 3.635430 1.395885 3.611167 4.890499 18 C 3.665163 4.403762 5.861122 4.277690 2.217222 19 C 4.445707 4.370804 2.449854 4.851797 5.829122 20 C 4.740599 4.792198 2.440261 4.674865 6.151836 21 C 4.803711 2.523871 3.402014 5.991544 5.400923 22 C 3.912917 4.503591 6.154383 4.781115 2.437235 23 C 5.074266 5.062727 2.795202 5.183465 6.522001 24 C 4.924504 5.527294 6.982488 5.318034 3.578016 25 C 5.570226 3.465678 4.006430 6.469722 6.135867 26 C 6.153941 6.679935 8.288188 6.583039 4.722111 27 C 5.200574 5.762558 6.971104 5.365786 4.115721 28 C 7.344182 7.806656 9.382508 7.655691 5.970251 29 C 6.562181 7.034682 8.236526 6.632480 5.501240 30 C 7.522263 7.964015 9.362686 7.679850 6.298477 31 C 8.895429 9.286715 10.656451 8.982936 7.708679 32 H 1.094787 2.806608 2.638564 2.154788 2.114117 33 H 2.845095 1.092474 3.455585 4.187904 2.617939 34 H 2.745376 1.088793 2.861092 4.219335 3.076701 35 H 2.163939 4.187556 3.522368 1.090994 2.739769 36 H 2.169375 4.235453 2.686807 1.093193 3.442191 37 H 2.165098 4.704676 4.007955 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785980 3.728878 39 H 3.745762 3.881457 2.131142 3.614355 4.907273 40 H 5.161830 5.049957 3.426965 5.636682 6.479465 41 H 5.623755 5.704732 3.426533 5.379610 7.006922 42 H 4.969327 2.862407 3.711444 6.238348 5.568104 43 H 4.949668 5.363954 7.153195 5.830695 3.498211 44 H 6.419494 4.448425 4.798491 7.183217 6.978391 45 H 6.339638 6.866915 8.569959 6.883320 4.849156 46 H 4.546828 5.147713 6.111153 4.615981 3.708906 47 H 8.285534 8.718623 10.374659 8.627658 6.868260 48 H 7.027464 7.462241 8.476167 6.967910 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620360 6.751629 0.000000 19 C 1.385823 2.786129 7.983463 0.000000 20 C 2.762012 1.392004 8.096625 2.428507 0.000000 21 C 3.439589 4.090601 6.840080 4.147102 4.710105 22 C 6.648414 7.243115 1.373371 8.011239 8.523773 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880774 7.709658 1.467740 9.232256 9.085488 25 C 4.602660 4.080871 7.279422 5.197969 4.728871 26 C 9.106526 9.076497 2.508204 10.473299 10.449355 27 C 8.053260 7.460671 2.478545 9.350369 8.835407 28 C 10.292846 10.057039 3.777478 11.649381 11.439947 29 C 9.369536 8.619357 3.758526 10.646384 9.979764 30 C 10.413979 9.856071 4.267156 11.731380 11.230701 31 C 11.753560 11.064912 5.695691 13.054030 12.426618 32 H 2.755102 3.856803 4.315358 3.989100 4.830071 33 H 4.123331 4.468720 3.612485 5.446813 5.718655 34 H 2.909209 4.161338 4.713255 4.189206 5.156161 35 H 4.551105 3.809532 4.075133 5.572808 4.968547 36 H 3.362511 2.986333 5.339822 4.149295 3.837073 37 H 4.553010 4.616685 4.323602 5.522064 5.572669 38 H 3.982395 2.866324 4.858348 5.029645 4.178773 39 H 3.355127 1.084346 6.524282 3.870423 2.149203 40 H 2.154292 3.869938 8.651452 1.083857 3.414789 41 H 3.846526 2.167050 8.857336 3.404480 1.084607 42 H 3.347728 4.591205 7.109581 3.980444 5.090126 43 H 7.567206 8.278968 2.219677 8.921787 9.548363 44 H 5.483429 4.605842 7.994866 5.958158 5.140198 45 H 9.245727 9.484186 2.740926 10.617957 10.833677 46 H 7.274377 6.487863 2.665989 8.525295 7.850749 47 H 11.234232 11.094227 4.655314 12.600592 12.476508 48 H 9.696806 8.688760 4.628170 10.915086 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853816 0.000000 23 C 4.711900 8.834995 0.000000 24 C 7.859872 2.536359 9.745295 0.000000 25 C 2.089800 7.649708 5.229701 8.000058 0.000000 26 C 8.956143 3.029972 11.059051 1.403609 9.169461 27 C 7.982652 3.768177 9.669792 1.403615 7.768117 28 C 10.003092 4.411596 12.148171 2.425136 10.004572 29 C 9.138458 4.951268 10.892315 2.425992 8.732519 30 C 10.088123 5.212568 12.075768 2.799651 9.808514 31 C 11.323425 6.617427 13.335114 4.228213 10.894321 32 H 4.797794 4.233790 4.856985 5.688929 5.924572 33 H 3.247335 3.775207 6.101401 4.630849 3.889930 34 H 2.645798 4.497213 5.139895 5.981261 4.132591 35 H 6.304752 4.871470 5.719508 4.864058 6.452102 36 H 5.961851 5.803189 4.323046 6.375255 6.415451 37 H 6.876160 4.697788 5.948934 5.370482 7.496869 38 H 3.671180 5.579707 5.076068 5.536361 3.129336 39 H 4.554657 7.206492 3.375042 7.309916 4.103678 40 H 4.637379 8.530617 2.164082 9.965331 5.932468 41 H 5.520217 9.390016 2.146713 9.746088 5.204385 42 H 1.080769 6.922272 4.803387 8.247388 3.149698 43 H 7.584217 1.081200 9.807874 2.945856 8.443378 44 H 3.135141 8.478655 5.778264 8.578715 1.081214 45 H 9.135265 2.738692 11.322552 2.164547 9.573079 46 H 7.324513 4.028945 8.748522 2.148134 7.000749 47 H 10.886026 5.076699 13.148451 3.409854 10.946969 48 H 9.440678 5.892825 11.027254 3.411061 8.805863 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810346 6.134355 8.076457 7.512716 8.386275 33 H 5.731523 4.910455 6.825337 6.149677 7.007679 34 H 7.024370 6.427510 8.244133 7.740354 8.562602 35 H 6.187668 4.660785 7.125539 5.841413 6.979690 36 H 7.661087 6.340317 8.715451 7.574341 8.680307 37 H 6.510414 5.573934 7.606959 6.818202 7.743884 38 H 6.874753 5.163485 7.721817 6.239458 7.448163 39 H 8.704016 6.881464 9.575360 7.946206 9.241395 40 H 11.149877 10.190479 12.375357 11.514537 12.545495 41 H 11.133045 9.363886 12.047868 10.426341 11.729286 42 H 9.278997 8.530575 10.407887 9.744334 10.622005 43 H 2.927629 4.311120 4.259503 5.312221 5.292652 44 H 9.750791 8.196413 10.477613 9.042317 10.155583 45 H 1.085285 3.406915 2.133563 3.878243 3.390370 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785028 0.000000 33 H 8.322521 3.301128 0.000000 34 H 9.925531 2.578091 1.778482 0.000000 35 H 8.218958 3.061666 4.289292 4.727584 0.000000 36 H 9.955221 2.501239 4.743041 4.520138 1.775669 37 H 9.049764 2.483910 4.905941 4.855759 1.774303 38 H 8.613320 4.033232 2.566557 3.473929 3.486810 39 H 10.381142 4.310098 4.507689 4.621380 3.490817 40 H 13.895137 4.521075 6.126002 4.662599 6.452922 41 H 12.859405 5.808299 6.570004 6.159629 5.525944 42 H 11.905135 4.726808 3.641125 2.544267 6.711854 43 H 6.626683 5.172362 4.590714 5.262711 5.934186 44 H 11.147057 6.857675 4.779880 5.184206 7.047454 45 H 4.583095 6.842687 5.943368 7.047386 6.647468 46 H 4.597680 5.562940 4.412138 5.915192 3.817505 47 H 2.673675 8.957270 7.720334 9.090127 8.141641 48 H 2.673386 8.041533 6.636244 8.266469 6.066403 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983287 4.821817 0.000000 39 H 3.133469 4.671950 2.394815 0.000000 40 H 4.961540 6.181017 6.006831 4.954202 0.000000 41 H 4.504959 6.274168 4.731747 2.501129 4.303173 42 H 6.195812 7.016039 4.496754 5.225028 4.233973 43 H 6.849207 5.674937 6.556688 8.261202 9.375893 44 H 7.091622 8.242645 3.648091 4.460375 6.723917 45 H 7.970078 6.712310 7.409559 9.223201 11.207063 46 H 5.513651 4.974583 4.242423 5.853892 9.416082 47 H 9.700356 8.515566 8.757397 10.637770 13.290264 48 H 7.821853 7.237816 6.324283 7.910285 11.839771 41 42 43 44 45 41 H 0.000000 42 H 5.989950 0.000000 43 H 10.432910 7.586882 0.000000 44 H 5.409557 4.166841 9.274848 0.000000 45 H 11.589678 9.337617 2.281350 10.236773 0.000000 46 H 8.334581 7.935074 4.777516 7.400529 4.298856 47 H 13.105035 11.246232 4.716267 11.429170 2.459482 48 H 10.351824 10.135656 6.332054 8.995323 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628067 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936721841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394125622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001293 -0.000001720 -0.000001406 2 9 0.000000964 -0.000001218 0.000001163 3 9 -0.000000519 0.000000915 0.000002706 4 8 -0.000000577 0.000000857 0.000000697 5 7 0.000000536 -0.000000399 0.000001955 6 7 -0.000000215 -0.000000353 -0.000001298 7 7 -0.000000289 0.000000287 0.000002644 8 7 0.000000051 -0.000000442 0.000003934 9 7 -0.000000787 0.000001190 -0.000003363 10 6 0.000000057 0.000000172 0.000000498 11 6 0.000000366 -0.000000351 -0.000000469 12 6 0.000000435 -0.000000869 0.000001163 13 6 0.000000040 0.000000308 0.000001302 14 6 -0.000000357 0.000000690 -0.000001186 15 6 0.000000416 -0.000000497 -0.000001454 16 6 0.000000210 -0.000000357 0.000001383 17 6 -0.000001010 0.000001147 0.000001197 18 6 0.000000851 -0.000000552 -0.000001791 19 6 -0.000000197 -0.000000177 0.000001617 20 6 -0.000000981 0.000001315 0.000002078 21 6 0.000000410 -0.000000788 0.000003359 22 6 0.000001082 -0.000001575 -0.000001936 23 6 -0.000000544 0.000000649 0.000002165 24 6 0.000000133 -0.000000314 -0.000002263 25 6 0.000000229 -0.000000052 0.000003741 26 6 0.000000481 -0.000000747 -0.000002809 27 6 -0.000000352 0.000000482 -0.000001688 28 6 0.000000404 -0.000000291 -0.000003257 29 6 -0.000000634 0.000000975 -0.000002252 30 6 -0.000000297 0.000000418 -0.000002670 31 6 -0.000000568 0.000000944 -0.000003166 32 1 0.000000453 -0.000000739 -0.000000570 33 1 0.000000537 -0.000000838 0.000000830 34 1 0.000000944 -0.000001323 0.000001186 35 1 -0.000000761 0.000001039 -0.000001310 36 1 -0.000000630 0.000000820 -0.000000932 37 1 -0.000000218 0.000000337 -0.000002096 38 1 -0.000000613 0.000000769 0.000001280 39 1 -0.000001178 0.000001626 0.000001321 40 1 0.000000486 -0.000000674 0.000001988 41 1 -0.000001405 0.000001994 0.000002350 42 1 0.000000972 -0.000001639 0.000003228 43 1 0.000001538 -0.000002119 -0.000002147 44 1 -0.000000611 0.000000713 0.000004254 45 1 0.000001075 -0.000001411 -0.000003010 46 1 -0.000000670 0.000000919 -0.000001448 47 1 0.000000555 -0.000000725 -0.000003582 48 1 -0.000001107 0.000001604 -0.000001939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000071 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.41D-11 DEPred=-3.78D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.14738624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18281 0.81719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45203 -0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 -0.00000 0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 0.00000 -0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92268 0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 -0.00000 0.00000 -0.00000 1.91539 A15 1.94104 0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 -0.00000 0.00000 1.88358 A21 1.91744 -0.00000 -0.00000 0.00000 -0.00000 1.91744 A22 1.90176 0.00000 -0.00000 0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 -0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 -0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 -0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 0.00000 2.10620 A29 2.03461 -0.00000 -0.00000 0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 -0.00000 0.00000 1.92273 A33 1.89845 -0.00000 -0.00000 0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 -0.00000 0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 -0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 -0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 -0.00000 0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 -0.00000 0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 -0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12226 -0.00000 -0.00000 0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 -0.00000 0.00000 -0.00000 1.92666 A55 2.14138 0.00000 -0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 -0.00000 -0.00000 -0.00000 2.10888 A59 2.25272 0.00000 0.00000 -0.00000 0.00000 2.25273 A60 2.06872 -0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 -0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 -0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 -0.00000 0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A71 2.07534 -0.00000 -0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 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0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 -0.00000 -0.00000 -0.00000 -0.00226 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 0.000022 0.000004 NO Predicted change in Energy=-1.952687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633131 2.627135 2 9 0 -3.562612 -1.017874 1.751507 3 9 0 -6.953660 -0.906176 -1.480688 4 8 0 -0.769906 0.275547 -1.203638 5 7 0 -2.138737 1.986179 0.763985 6 7 0 1.556313 -1.068447 0.257635 7 7 0 -1.855250 2.696680 -0.349378 8 7 0 -3.726371 3.486134 0.631531 9 7 0 8.613565 0.928119 -1.745820 10 6 0 -1.497813 -0.216168 -0.101795 11 6 0 -0.873095 -1.582567 0.305069 12 6 0 -1.381767 0.793727 1.068033 13 6 0 -2.971745 -0.418643 -0.466323 14 6 0 -0.802281 -2.536253 -0.888869 15 6 0 0.489296 -1.406008 0.914280 16 6 0 -3.934332 -0.803301 0.467794 17 6 0 -3.417794 -0.208305 -1.772191 18 6 0 2.655888 -0.964241 1.077972 19 6 0 -5.274496 -0.973788 0.158925 20 6 0 -4.752363 -0.368215 -2.134174 21 6 0 -3.260861 2.458883 1.325295 22 6 0 2.411823 -1.233737 2.402341 23 6 0 -5.660376 -0.748564 -1.155937 24 6 0 3.943019 -0.572128 0.491626 25 6 0 -2.836137 3.584627 -0.383382 26 6 0 5.139553 -0.645145 1.221758 27 6 0 3.982842 -0.109129 -0.832829 28 6 0 6.342448 -0.258839 0.652500 29 6 0 5.180356 0.278338 -1.413930 30 6 0 6.367809 0.206446 -0.671244 31 6 0 7.605530 0.604018 -1.263505 32 1 0 -1.531107 -2.008903 1.069147 33 1 0 -0.331246 1.063728 1.198432 34 1 0 -1.765284 0.383516 2.000831 35 1 0 -0.133752 -2.135253 -1.652109 36 1 0 -1.794010 -2.674821 -1.327439 37 1 0 -0.424518 -3.511296 -0.570393 38 1 0 -0.985363 1.225213 -1.278109 39 1 0 -2.686370 0.082947 -2.517844 40 1 0 -5.988725 -1.269212 0.918759 41 1 0 -5.088828 -0.202982 -3.151946 42 1 0 -3.686936 2.036010 2.224016 43 1 0 3.095115 -1.209387 3.239904 44 1 0 -2.900647 4.328056 -1.165798 45 1 0 5.137213 -1.017702 2.241091 46 1 0 3.057366 -0.055752 -1.396085 47 1 0 7.264104 -0.319655 1.222213 48 1 0 5.203992 0.638276 -2.437573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454813 0.000000 3 F 8.770987 4.686018 0.000000 4 O 4.545750 4.266734 6.301749 0.000000 5 N 4.998355 3.467990 6.048782 2.944741 0.000000 6 N 2.562173 5.332691 8.687217 3.058256 4.820842 7 N 5.869888 4.596381 6.344622 2.787404 1.350834 8 N 7.094543 4.644056 5.845447 4.734596 2.188148 9 N 9.345254 12.817078 15.677163 9.421749 11.091916 10 C 3.815818 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593759 2.916354 6.358588 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110533 6.391155 2.829549 4.997042 15 C 1.749197 4.155665 7.834749 2.983084 4.293725 16 C 5.234936 1.353564 3.594927 3.737805 3.330629 17 C 6.233200 3.618400 3.615847 2.751123 3.589421 18 C 2.536747 6.255099 9.944522 4.298707 5.638439 19 C 6.554621 2.338548 2.347870 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557800 21 C 5.883941 3.515758 5.730090 4.167411 1.340776 22 C 1.712540 6.013656 10.143840 5.040281 5.810307 23 C 7.505850 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623679 11.078774 5.079778 6.603550 25 C 7.016623 5.125283 6.190750 3.986495 2.087547 26 C 4.702805 8.726238 12.394239 6.453831 7.752866 27 C 4.966828 8.027358 10.984629 4.782686 6.664372 28 C 6.077176 9.994707 13.481692 7.369966 8.773997 29 C 6.285540 9.388272 12.191878 5.953978 7.824906 30 C 6.759532 10.294753 13.392336 7.157877 8.808442 31 C 8.184086 11.681105 14.638916 8.382089 10.048473 32 H 2.797448 2.361094 6.092762 3.311146 4.052533 33 H 3.241740 3.883386 7.410437 2.565851 2.075255 34 H 3.293177 2.292694 6.379932 3.357240 2.058589 35 H 4.400680 4.958852 6.931894 2.533332 5.181088 36 H 4.822415 3.918333 5.456517 3.125506 5.120333 37 H 3.893445 4.632063 7.088370 3.854928 5.911120 38 H 5.145238 4.566424 6.340696 0.976644 2.465662 39 H 6.426917 4.495215 4.501535 2.331751 3.833092 40 H 6.972796 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762140 5.369356 42 H 5.780649 3.092722 5.749154 4.832919 2.128637 43 H 2.449417 6.824759 11.106476 6.073589 6.613246 44 H 7.958344 6.125996 6.627462 4.578681 3.128731 45 H 4.435366 8.713590 12.651217 6.959362 8.009032 46 H 4.893290 7.393046 10.047439 3.846402 5.986223 47 H 6.780830 10.862110 14.484284 8.413343 9.692278 48 H 7.109437 9.856194 12.292659 6.110780 8.122960 6 7 8 9 10 6 N 0.000000 7 N 5.116972 0.000000 8 N 6.985038 2.255330 0.000000 9 N 7.602955 10.708592 12.824557 0.000000 10 C 3.191121 2.945122 4.383067 10.307870 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571659 2.419601 3.596771 10.384724 1.549791 13 C 4.631378 3.311416 4.125777 11.733298 1.531780 14 C 3.005310 5.365015 6.865207 10.069479 2.546772 15 C 1.297557 4.891398 6.464120 8.861605 2.529176 16 C 5.501059 4.152135 4.297593 12.858757 2.570171 17 C 5.440751 3.592337 4.418369 12.084940 2.544919 18 C 1.375819 5.982477 7.793483 6.859209 4.382316 19 C 6.832178 5.042019 4.744571 14.146504 3.860738 20 C 6.783101 4.579558 4.853637 13.434260 3.840023 21 C 6.065238 2.199277 1.324105 12.360299 3.507253 22 C 2.314948 6.420908 7.942946 7.768042 4.753041 23 C 7.360782 5.196079 4.986791 14.384180 4.326845 24 C 2.448970 6.709122 8.678054 5.391745 5.484662 25 C 6.430833 1.323535 1.353612 11.832539 4.039362 26 C 3.734746 7.909711 9.799002 4.832230 6.781626 27 C 2.827976 6.495352 8.631467 4.832498 5.530230 28 C 4.870162 8.771607 10.742736 3.509812 7.876578 29 C 4.212084 7.515411 9.685229 3.509885 6.823795 30 C 5.063464 8.597881 10.693271 2.592093 7.897524 31 C 6.457866 9.732482 11.845241 1.163531 9.213747 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999024 2.717506 4.209074 9.417890 2.165549 34 H 4.022429 3.298834 3.917536 11.047828 2.202771 35 H 2.764329 5.292281 7.051377 9.268689 2.819046 36 H 4.039500 5.460163 6.747514 11.021518 2.763134 37 H 3.252203 6.374544 7.830127 10.137898 3.497058 38 H 3.752267 1.945369 4.033809 9.614908 1.929741 39 H 5.198976 3.496371 4.752036 11.357768 2.709138 40 H 7.576608 5.867034 5.273904 15.005170 4.724269 41 H 7.518788 5.168990 5.457157 13.820715 4.711580 42 H 6.402809 3.227060 2.154164 12.972639 3.908192 43 H 3.358825 7.255785 8.682408 7.738196 5.766145 44 H 7.142331 2.102566 2.149662 12.019696 4.873399 45 H 4.093840 8.330769 10.071661 5.636196 7.082030 46 H 2.452245 5.727589 7.916772 5.653465 4.738204 47 H 5.836950 9.732974 11.645749 3.491018 8.861992 48 H 4.845886 7.643983 9.863117 3.491092 7.148435 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891945 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827976 4.486769 17 C 3.560772 3.635430 1.395885 3.611164 4.890498 18 C 3.665164 4.403772 5.861123 4.277689 2.217222 19 C 4.445707 4.370804 2.449854 4.851791 5.829123 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402006 5.991538 5.400925 22 C 3.912917 4.503589 6.154382 4.781117 2.437235 23 C 5.074265 5.062727 2.795202 5.183459 6.522001 24 C 4.924504 5.527310 6.982491 5.318029 3.578016 25 C 5.570224 3.465677 4.006425 6.469719 6.135867 26 C 6.153943 6.679940 8.288189 6.583041 4.722112 27 C 5.200572 5.762591 6.971111 5.365769 4.115719 28 C 7.344183 7.806667 9.382509 7.655690 5.970252 29 C 6.562179 7.034716 8.236534 6.632463 5.501239 30 C 7.522263 7.964039 9.362691 7.679841 6.298477 31 C 8.895429 9.286741 10.656457 8.982925 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187906 2.617943 34 H 2.745377 1.088793 2.861094 4.219335 3.076706 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093193 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728876 39 H 3.745763 3.881457 2.131143 3.614355 4.907271 40 H 5.161830 5.049957 3.426965 5.636676 6.479467 41 H 5.623755 5.704731 3.426533 5.379606 7.006921 42 H 4.969322 2.862406 3.711434 6.238339 5.568106 43 H 4.949668 5.363950 7.153194 5.830698 3.498211 44 H 6.419493 4.448425 4.798487 7.183215 6.978390 45 H 6.339642 6.866910 8.569957 6.883331 4.849159 46 H 4.546824 5.147756 6.111164 4.615954 3.708903 47 H 8.285536 8.718628 10.374659 8.627661 6.868261 48 H 7.027461 7.462282 8.476177 6.967886 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620364 6.751628 0.000000 19 C 1.385823 2.786129 7.983466 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439581 4.090592 6.840092 4.147092 4.710095 22 C 6.648416 7.243112 1.373371 8.011242 8.523770 23 C 2.370385 2.387640 8.613775 1.388702 1.387840 24 C 7.880779 7.709657 1.467740 9.232259 9.085487 25 C 4.602656 4.080864 7.279429 5.197964 4.728864 26 C 9.106529 9.076495 2.508204 10.473302 10.449353 27 C 8.053269 7.460673 2.478545 9.350375 8.835407 28 C 10.292850 10.057037 3.777478 11.649384 11.439945 29 C 9.369545 8.619360 3.758526 10.646391 9.979764 30 C 10.413987 9.856071 4.267157 11.731386 11.230700 31 C 11.753568 11.064913 5.695692 13.054036 12.426617 32 H 2.755104 3.856805 4.315359 3.989102 4.830074 33 H 4.123331 4.468719 3.612497 5.446813 5.718653 34 H 2.909211 4.161339 4.713266 4.189208 5.156163 35 H 4.551098 3.809524 4.075133 5.572800 4.968538 36 H 3.362503 2.986332 5.339821 4.149286 3.837069 37 H 4.553007 4.616684 4.323597 5.522060 5.572667 38 H 3.982394 2.866324 4.858347 5.029646 4.178773 39 H 3.355127 1.084346 6.524279 3.870423 2.149203 40 H 2.154292 3.869938 8.651456 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404480 1.084606 42 H 3.347716 4.591194 7.109595 3.980431 5.090113 43 H 7.567208 8.278965 2.219677 8.921790 9.548361 44 H 5.483425 4.605836 7.994873 5.958154 5.140191 45 H 9.245728 9.484182 2.740927 10.617959 10.833674 46 H 7.274388 6.487868 2.665989 8.525302 7.850750 47 H 11.234235 11.094224 4.655314 12.600594 12.476504 48 H 9.696818 8.688764 4.628169 10.915094 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711890 8.834996 0.000000 24 C 7.859893 2.536360 9.745296 0.000000 25 C 2.089800 7.649704 5.229695 8.000076 0.000000 26 C 8.956152 3.029971 11.059051 1.403609 9.169465 27 C 7.982695 3.768178 9.669795 1.403615 7.768160 28 C 10.003110 4.411596 12.148171 2.425137 10.004584 29 C 9.138505 4.951270 10.892317 2.425992 8.732568 30 C 10.088158 5.212569 12.075770 2.799652 9.808548 31 C 11.323465 6.617428 13.335116 4.228213 10.894359 32 H 4.797789 4.233791 4.856987 5.688928 5.924570 33 H 3.247337 3.775205 6.101400 4.630868 3.889929 34 H 2.645798 4.497215 5.139897 5.981277 4.132591 35 H 6.304747 4.871473 5.719499 4.864054 6.452099 36 H 5.961843 5.803191 4.323039 6.375251 6.415447 37 H 6.876155 4.697792 5.948930 5.370472 7.496866 38 H 3.671178 5.579698 5.076068 5.536367 3.129335 39 H 4.554649 7.206487 3.375042 7.309914 4.103672 40 H 4.637371 8.530621 2.164082 9.965336 5.932464 41 H 5.520207 9.390013 2.146713 9.746084 5.204378 42 H 1.080769 6.922277 4.803374 8.247411 3.149698 43 H 7.584218 1.081200 9.807875 2.945857 8.443372 44 H 3.135141 8.478650 5.778258 8.578732 1.081214 45 H 9.135260 2.738690 11.322552 2.164547 9.573067 46 H 7.324568 4.028947 8.748525 2.148134 7.000808 47 H 10.886036 5.076699 13.148450 3.409854 10.946973 48 H 9.440737 5.892827 11.027258 3.411061 8.805928 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076458 7.512714 8.386275 33 H 5.731530 4.910495 6.825351 6.149718 7.007707 34 H 7.024377 6.427540 8.244145 7.740386 8.562625 35 H 6.187672 4.660767 7.125540 5.841395 6.979681 36 H 7.661090 6.340303 8.715451 7.574326 8.680299 37 H 6.510415 5.573906 7.606955 6.818173 7.743867 38 H 6.874750 5.163507 7.721818 6.239481 7.448175 39 H 8.704012 6.881465 9.575356 7.946206 9.241393 40 H 11.149881 10.190486 12.375362 11.514544 12.545502 41 H 11.133040 9.363883 12.047863 10.426338 11.729282 42 H 9.279010 8.530616 10.407907 9.744380 10.622040 43 H 2.927628 4.311123 4.259504 5.312225 5.292655 44 H 9.750794 8.196456 10.477625 9.042367 10.155616 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322552 3.301127 0.000000 34 H 9.925556 2.578089 1.778482 0.000000 35 H 8.218948 3.061666 4.289296 4.727586 0.000000 36 H 9.955211 2.501238 4.743042 4.520137 1.775669 37 H 9.049744 2.483911 4.905943 4.855760 1.774303 38 H 8.613335 4.033232 2.566555 3.473929 3.486811 39 H 10.381141 4.310101 4.507687 4.621381 3.490811 40 H 13.895144 4.521076 6.126002 4.662601 6.452914 41 H 12.859401 5.808301 6.570003 6.159630 5.525935 42 H 11.905175 4.726801 3.641128 2.544267 6.711847 43 H 6.626687 5.172363 4.590709 5.262710 5.934190 44 H 11.147097 6.857673 4.779879 5.184206 7.047451 45 H 4.583095 6.842691 5.943361 7.047383 6.647481 46 H 4.597680 5.562936 4.412193 5.915230 3.817475 47 H 2.673675 8.957272 7.720340 9.090134 8.141646 48 H 2.673386 8.041529 6.636294 8.266507 6.066377 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821818 0.000000 39 H 3.133473 4.671951 2.394815 0.000000 40 H 4.961529 6.181013 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731747 2.501129 4.303173 42 H 6.195799 7.016031 4.496751 5.225019 4.233960 43 H 6.849209 5.674941 6.556678 8.261196 9.375897 44 H 7.091619 8.242643 3.648090 4.460369 6.723913 45 H 7.970089 6.712325 7.409547 9.223197 11.207066 46 H 5.513628 4.974542 4.242458 5.853895 9.416091 47 H 9.700359 8.515568 8.757393 10.637765 13.290268 48 H 7.821831 7.237778 6.324316 7.910288 11.839780 41 42 43 44 45 41 H 0.000000 42 H 5.989938 0.000000 43 H 10.432906 7.586887 0.000000 44 H 5.409549 4.166842 9.274840 0.000000 45 H 11.589674 9.337616 2.281345 10.236759 0.000000 46 H 8.334579 7.935125 4.777520 7.400590 4.298856 47 H 13.105030 11.246246 4.716266 11.429172 2.459481 48 H 10.351821 10.135713 6.332059 8.995391 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935698141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393101579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2412 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2275 1730. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001242 -0.000001726 -0.000001445 2 9 0.000000858 -0.000001203 0.000001035 3 9 -0.000000632 0.000000891 0.000002683 4 8 -0.000000535 0.000000792 0.000000581 5 7 0.000000464 -0.000000564 0.000002222 6 7 0.000000041 -0.000000200 -0.000001349 7 7 -0.000000227 0.000000222 0.000002646 8 7 0.000000258 -0.000000403 0.000003960 9 7 -0.000000781 0.000001227 -0.000003386 10 6 0.000000006 0.000000058 0.000000581 11 6 0.000000226 -0.000000226 -0.000000548 12 6 0.000000496 -0.000000748 0.000001186 13 6 -0.000000124 0.000000284 0.000001159 14 6 -0.000000370 0.000000569 -0.000001243 15 6 0.000000426 -0.000000598 -0.000001182 16 6 0.000000207 -0.000000384 0.000001438 17 6 -0.000000888 0.000001122 0.000001368 18 6 0.000000583 -0.000000677 -0.000001822 19 6 0.000000027 -0.000000174 0.000001798 20 6 -0.000001003 0.000001326 0.000002024 21 6 0.000000548 -0.000000872 0.000003186 22 6 0.000001140 -0.000001569 -0.000001916 23 6 -0.000000500 0.000000694 0.000002129 24 6 0.000000214 -0.000000301 -0.000002202 25 6 -0.000000174 0.000000151 0.000003762 26 6 0.000000626 -0.000000754 -0.000002790 27 6 -0.000000349 0.000000580 -0.000001911 28 6 0.000000335 -0.000000345 -0.000003185 29 6 -0.000000596 0.000000962 -0.000002167 30 6 -0.000000261 0.000000491 -0.000002800 31 6 -0.000000724 0.000000849 -0.000003058 32 1 0.000000510 -0.000000729 -0.000000576 33 1 0.000000548 -0.000000814 0.000000867 34 1 0.000000930 -0.000001350 0.000001129 35 1 -0.000000736 0.000001066 -0.000001317 36 1 -0.000000597 0.000000833 -0.000000902 37 1 -0.000000223 0.000000358 -0.000002081 38 1 -0.000000615 0.000000797 0.000001294 39 1 -0.000001162 0.000001614 0.000001332 40 1 0.000000455 -0.000000676 0.000001988 41 1 -0.000001440 0.000001996 0.000002295 42 1 0.000000997 -0.000001549 0.000003146 43 1 0.000001545 -0.000002106 -0.000002185 44 1 -0.000000578 0.000000703 0.000004236 45 1 0.000001061 -0.000001434 -0.000003019 46 1 -0.000000648 0.000000930 -0.000001432 47 1 0.000000558 -0.000000744 -0.000003570 48 1 -0.000001138 0.000001629 -0.000001960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000023 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= 2.64D-11 DEPred=-1.95D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.16438811D-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= 1.21173832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.498603D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633130 2.627136 2 9 0 -3.562613 -1.017876 1.751506 3 9 0 -6.953659 -0.906176 -1.480691 4 8 0 -0.769905 0.275548 -1.203636 5 7 0 -2.138738 1.986179 0.763987 6 7 0 1.556313 -1.068447 0.257635 7 7 0 -1.855250 2.696681 -0.349375 8 7 0 -3.726373 3.486133 0.631532 9 7 0 8.613565 0.928116 -1.745823 10 6 0 -1.497813 -0.216167 -0.101793 11 6 0 -0.873095 -1.582567 0.305070 12 6 0 -1.381768 0.793727 1.068035 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802281 -2.536252 -0.888868 15 6 0 0.489296 -1.406007 0.914280 16 6 0 -3.934333 -0.803301 0.467793 17 6 0 -3.417793 -0.208303 -1.772192 18 6 0 2.655888 -0.964240 1.077972 19 6 0 -5.274496 -0.973788 0.158923 20 6 0 -4.752361 -0.368214 -2.134175 21 6 0 -3.260863 2.458882 1.325296 22 6 0 2.411824 -1.233736 2.402341 23 6 0 -5.660375 -0.748563 -1.155940 24 6 0 3.943020 -0.572129 0.491625 25 6 0 -2.836138 3.584627 -0.383380 26 6 0 5.139553 -0.645142 1.221759 27 6 0 3.982842 -0.109133 -0.832831 28 6 0 6.342448 -0.258836 0.652499 29 6 0 5.180357 0.278332 -1.413933 30 6 0 6.367809 0.206444 -0.671246 31 6 0 7.605530 0.604016 -1.263507 32 1 0 -1.531107 -2.008903 1.069148 33 1 0 -0.331247 1.063728 1.198435 34 1 0 -1.765286 0.383515 2.000833 35 1 0 -0.133753 -2.135251 -1.652109 36 1 0 -1.794011 -2.674820 -1.327439 37 1 0 -0.424517 -3.511295 -0.570393 38 1 0 -0.985363 1.225215 -1.278106 39 1 0 -2.686369 0.082950 -2.517843 40 1 0 -5.988726 -1.269214 0.918755 41 1 0 -5.088826 -0.202979 -3.151948 42 1 0 -3.686939 2.036008 2.224017 43 1 0 3.095116 -1.209386 3.239904 44 1 0 -2.900648 4.328056 -1.165796 45 1 0 5.137213 -1.017695 2.241093 46 1 0 3.057367 -0.055759 -1.396088 47 1 0 7.264103 -0.319648 1.222213 48 1 0 5.203992 0.638267 -2.437577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545749 4.266734 6.301749 0.000000 5 N 4.998354 3.467991 6.048782 2.944741 0.000000 6 N 2.562173 5.332692 8.687216 3.058255 4.820843 7 N 5.869886 4.596381 6.344621 2.787403 1.350834 8 N 7.094542 4.644056 5.845446 4.734596 2.188148 9 N 9.345254 12.817079 15.677161 9.421748 11.091919 10 C 3.815817 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593758 2.916354 6.358588 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110532 6.391154 2.829549 4.997042 15 C 1.749197 4.155666 7.834749 2.983083 4.293725 16 C 5.234937 1.353564 3.594927 3.737805 3.330629 17 C 6.233200 3.618401 3.615847 2.751123 3.589420 18 C 2.536747 6.255100 9.944522 4.298706 5.638439 19 C 6.554622 2.338548 2.347870 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557799 21 C 5.883941 3.515758 5.730089 4.167411 1.340777 22 C 1.712540 6.013658 10.143840 5.040279 5.810307 23 C 7.505851 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623681 11.078773 5.079776 6.603551 25 C 7.016622 5.125283 6.190749 3.986494 2.087547 26 C 4.702805 8.726239 12.394238 6.453829 7.752865 27 C 4.966828 8.027360 10.984628 4.782686 6.664376 28 C 6.077176 9.994708 13.481691 7.369964 8.773997 29 C 6.285540 9.388273 12.191876 5.953978 7.824910 30 C 6.759532 10.294754 13.392335 7.157875 8.808444 31 C 8.184086 11.681106 14.638914 8.382087 10.048475 32 H 2.797449 2.361094 6.092763 3.311147 4.052532 33 H 3.241738 3.883386 7.410437 2.565851 2.075255 34 H 3.293177 2.292694 6.379932 3.357240 2.058589 35 H 4.400680 4.958851 6.931892 2.533333 5.181088 36 H 4.822415 3.918331 5.456515 3.125507 5.120333 37 H 3.893446 4.632061 7.088369 3.854928 5.911120 38 H 5.145236 4.566423 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833091 40 H 6.972798 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369355 42 H 5.780649 3.092722 5.749153 4.832919 2.128638 43 H 2.449417 6.824761 11.106477 6.073588 6.613246 44 H 7.958343 6.125996 6.627461 4.578680 3.128731 45 H 4.435367 8.713591 12.651217 6.959359 8.009030 46 H 4.893290 7.393047 10.047438 3.846403 5.986229 47 H 6.780830 10.862111 14.484283 8.413340 9.692277 48 H 7.109437 9.856196 12.292657 6.110780 8.122965 6 7 8 9 10 6 N 0.000000 7 N 5.116973 0.000000 8 N 6.985039 2.255330 0.000000 9 N 7.602955 10.708594 12.824560 0.000000 10 C 3.191121 2.945122 4.383067 10.307870 0.000000 11 C 2.483664 4.439018 5.825761 10.025288 1.556553 12 C 3.571660 2.419601 3.596771 10.384727 1.549791 13 C 4.631378 3.311416 4.125775 11.733297 1.531780 14 C 3.005310 5.365015 6.865206 10.069478 2.546771 15 C 1.297557 4.891398 6.464120 8.861604 2.529175 16 C 5.501059 4.152134 4.297593 12.858757 2.570172 17 C 5.440751 3.592336 4.418367 12.084938 2.544919 18 C 1.375819 5.982477 7.793484 6.859209 4.382316 19 C 6.832178 5.042019 4.744570 14.146503 3.860738 20 C 6.783100 4.579557 4.853635 13.434257 3.840023 21 C 6.065240 2.199277 1.324105 12.360302 3.507253 22 C 2.314948 6.420907 7.942946 7.768042 4.753041 23 C 7.360781 5.196078 4.986790 14.384178 4.326845 24 C 2.448970 6.709123 8.678055 5.391744 5.484662 25 C 6.430834 1.323535 1.353612 11.832540 4.039361 26 C 3.734747 7.909710 9.799002 4.832230 6.781625 27 C 2.827976 6.495356 8.631472 4.832498 5.530231 28 C 4.870162 8.771606 10.742736 3.509812 7.876577 29 C 4.212084 7.515415 9.685234 3.509885 6.823796 30 C 5.063464 8.597883 10.693274 2.592093 7.897524 31 C 6.457866 9.732484 11.845244 1.163531 9.213747 32 H 3.327937 4.925423 5.933475 10.929982 2.141521 33 H 2.999026 2.717506 4.209074 9.417894 2.165549 34 H 4.022431 3.298834 3.917536 11.047831 2.202771 35 H 2.764329 5.292281 7.051376 9.268688 2.819046 36 H 4.039500 5.460163 6.747513 11.021517 2.763134 37 H 3.252203 6.374544 7.830126 10.137897 3.497058 38 H 3.752266 1.945368 4.033808 9.614908 1.929741 39 H 5.198975 3.496370 4.752034 11.357765 2.709138 40 H 7.576608 5.867034 5.273903 15.005170 4.724269 41 H 7.518787 5.168989 5.457155 13.820712 4.711580 42 H 6.402811 3.227060 2.154165 12.972643 3.908191 43 H 3.358825 7.255784 8.682408 7.738196 5.766145 44 H 7.142332 2.102566 2.149661 12.019697 4.873398 45 H 4.093841 8.330766 10.071659 5.636196 7.082029 46 H 2.452244 5.727595 7.916778 5.653465 4.738206 47 H 5.836950 9.732972 11.645748 3.491018 8.861991 48 H 4.845886 7.643989 9.863123 3.491092 7.148436 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827975 4.486769 17 C 3.560773 3.635430 1.395885 3.611164 4.890498 18 C 3.665164 4.403773 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851790 5.829123 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400926 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062727 2.795202 5.183458 6.522001 24 C 4.924504 5.527311 6.982491 5.318028 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153943 6.679940 8.288188 6.583042 4.722113 27 C 5.200572 5.762594 6.971111 5.365767 4.115719 28 C 7.344183 7.806668 9.382508 7.655690 5.970253 29 C 6.562178 7.034719 8.236533 6.632461 5.501239 30 C 7.522263 7.964041 9.362691 7.679840 6.298477 31 C 8.895428 9.286743 10.656456 8.982924 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187907 2.617943 34 H 2.745377 1.088793 2.861094 4.219335 3.076707 35 H 2.163939 4.187558 3.522361 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745763 3.881457 2.131143 3.614355 4.907271 40 H 5.161829 5.049957 3.426965 5.636674 6.479468 41 H 5.623755 5.704731 3.426533 5.379605 7.006920 42 H 4.969322 2.862406 3.711434 6.238338 5.568107 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339643 6.866908 8.569956 6.883333 4.849160 46 H 4.546824 5.147762 6.111164 4.615951 3.708903 47 H 8.285536 8.718628 10.374658 8.627662 6.868261 48 H 7.027460 7.462287 8.476177 6.967883 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439580 4.090591 6.840094 4.147092 4.710094 22 C 6.648417 7.243112 1.373371 8.011243 8.523770 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880779 7.709656 1.467740 9.232260 9.085486 25 C 4.602655 4.080863 7.279430 5.197964 4.728862 26 C 9.106529 9.076493 2.508205 10.473302 10.449352 27 C 8.053269 7.460672 2.478545 9.350375 8.835406 28 C 10.292850 10.057036 3.777479 11.649384 11.439943 29 C 9.369545 8.619358 3.758526 10.646390 9.979762 30 C 10.413987 9.856069 4.267157 11.731385 11.230698 31 C 11.753568 11.064911 5.695692 13.054035 12.426615 32 H 2.755104 3.856806 4.315359 3.989103 4.830075 33 H 4.123331 4.468719 3.612498 5.446813 5.718653 34 H 2.909211 4.161339 4.713268 4.189208 5.156162 35 H 4.551097 3.809523 4.075132 5.572798 4.968536 36 H 3.362502 2.986332 5.339820 4.149284 3.837068 37 H 4.553006 4.616684 4.323597 5.522059 5.572666 38 H 3.982394 2.866323 4.858346 5.029645 4.178773 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347716 4.591193 7.109597 3.980430 5.090112 43 H 7.567209 8.278964 2.219678 8.921791 9.548361 44 H 5.483424 4.605834 7.994873 5.958153 5.140189 45 H 9.245729 9.484181 2.740927 10.617959 10.833674 46 H 7.274389 6.487867 2.665989 8.525302 7.850749 47 H 11.234235 11.094222 4.655314 12.600594 12.476503 48 H 9.696818 8.688763 4.628169 10.915093 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853819 0.000000 23 C 4.711889 8.834996 0.000000 24 C 7.859896 2.536360 9.745296 0.000000 25 C 2.089800 7.649704 5.229694 8.000077 0.000000 26 C 8.956153 3.029971 11.059050 1.403609 9.169464 27 C 7.982699 3.768179 9.669794 1.403615 7.768164 28 C 10.003111 4.411596 12.148170 2.425137 10.004583 29 C 9.138510 4.951270 10.892316 2.425992 8.732572 30 C 10.088161 5.212569 12.075768 2.799652 9.808549 31 C 11.323468 6.617429 13.335114 4.228213 10.894361 32 H 4.797788 4.233791 4.856988 5.688929 5.924569 33 H 3.247337 3.775205 6.101400 4.630871 3.889929 34 H 2.645799 4.497216 5.139897 5.981280 4.132591 35 H 6.304746 4.871473 5.719497 4.864054 6.452098 36 H 5.961842 5.803191 4.323037 6.375250 6.415446 37 H 6.876155 4.697792 5.948929 5.370471 7.496865 38 H 3.671177 5.579697 5.076068 5.536366 3.129334 39 H 4.554648 7.206486 3.375042 7.309912 4.103670 40 H 4.637371 8.530622 2.164082 9.965337 5.932464 41 H 5.520205 9.390012 2.146713 9.746082 5.204376 42 H 1.080769 6.922278 4.803373 8.247413 3.149698 43 H 7.584219 1.081200 9.807876 2.945857 8.443371 44 H 3.135141 8.478649 5.778257 8.578732 1.081214 45 H 9.135259 2.738690 11.322552 2.164548 9.573064 46 H 7.324574 4.028948 8.748524 2.148134 7.000814 47 H 10.886036 5.076699 13.148449 3.409854 10.946971 48 H 9.440743 5.892827 11.027256 3.411061 8.805934 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512714 8.386275 33 H 5.731530 4.910500 6.825352 6.149723 7.007710 34 H 7.024378 6.427545 8.244147 7.740390 8.562628 35 H 6.187673 4.660764 7.125540 5.841393 6.979680 36 H 7.661090 6.340301 8.715451 7.574324 8.680298 37 H 6.510416 5.573903 7.606956 6.818170 7.743866 38 H 6.874748 5.163508 7.721817 6.239482 7.448175 39 H 8.704010 6.881463 9.575354 7.946204 9.241391 40 H 11.149882 10.190486 12.375362 11.514544 12.545502 41 H 11.133039 9.363881 12.047861 10.426335 11.729279 42 H 9.279011 8.530621 10.407909 9.744385 10.622044 43 H 2.927629 4.311124 4.259504 5.312225 5.292655 44 H 9.750792 8.196460 10.477623 9.042371 10.155617 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322555 3.301126 0.000000 34 H 9.925559 2.578089 1.778482 0.000000 35 H 8.218947 3.061666 4.289297 4.727586 0.000000 36 H 9.955210 2.501238 4.743043 4.520136 1.775669 37 H 9.049743 2.483911 4.905944 4.855760 1.774303 38 H 8.613335 4.033232 2.566555 3.473929 3.486811 39 H 10.381138 4.310102 4.507687 4.621381 3.490811 40 H 13.895144 4.521076 6.126002 4.662601 6.452912 41 H 12.859398 5.808302 6.570002 6.159630 5.525934 42 H 11.905179 4.726800 3.641128 2.544267 6.711847 43 H 6.626687 5.172363 4.590709 5.262711 5.934190 44 H 11.147098 6.857672 4.779879 5.184206 7.047450 45 H 4.583095 6.842692 5.943359 7.047383 6.647483 46 H 4.597680 5.562935 4.412200 5.915236 3.817470 47 H 2.673675 8.957272 7.720340 9.090135 8.141647 48 H 2.673386 8.041529 6.636300 8.266512 6.066373 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133474 4.671951 2.394814 0.000000 40 H 4.961527 6.181012 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731747 2.501129 4.303173 42 H 6.195798 7.016031 4.496751 5.225018 4.233960 43 H 6.849210 5.674942 6.556677 8.261195 9.375899 44 H 7.091618 8.242642 3.648089 4.460367 6.723913 45 H 7.970091 6.712328 7.409545 9.223195 11.207067 46 H 5.513625 4.974537 4.242462 5.853894 9.416091 47 H 9.700360 8.515570 8.757391 10.637763 13.290269 48 H 7.821828 7.237773 6.324318 7.910285 11.839780 41 42 43 44 45 41 H 0.000000 42 H 5.989937 0.000000 43 H 10.432906 7.586889 0.000000 44 H 5.409547 4.166842 9.274839 0.000000 45 H 11.589673 9.337615 2.281344 10.236755 0.000000 46 H 8.334577 7.935132 4.777521 7.400595 4.298856 47 H 13.105028 11.246246 4.716266 11.429169 2.459481 48 H 10.351818 10.135719 6.332060 8.995397 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936224455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393627833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 117. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3337 2813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2724 43. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 2 cycles NFock= 2 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 0.000001265 -0.000001732 -0.000001333 2 9 0.000000803 -0.000001183 0.000000946 3 9 -0.000000747 0.000000875 0.000002652 4 8 -0.000000539 0.000000756 0.000000559 5 7 0.000000299 -0.000000552 0.000002417 6 7 0.000000227 -0.000000139 -0.000001414 7 7 -0.000000166 0.000000162 0.000002683 8 7 0.000000328 -0.000000477 0.000004028 9 7 -0.000000844 0.000001206 -0.000003361 10 6 -0.000000127 0.000000026 0.000000602 11 6 0.000000117 -0.000000218 -0.000000652 12 6 0.000000497 -0.000000705 0.000001194 13 6 -0.000000287 0.000000231 0.000001125 14 6 -0.000000395 0.000000549 -0.000001263 15 6 0.000000476 -0.000000622 -0.000001109 16 6 0.000000320 -0.000000349 0.000001309 17 6 -0.000000732 0.000001100 0.000001588 18 6 0.000000484 -0.000000714 -0.000001800 19 6 0.000000149 -0.000000175 0.000001903 20 6 -0.000000958 0.000001352 0.000001950 21 6 0.000000660 -0.000000954 0.000003126 22 6 0.000001146 -0.000001558 -0.000001950 23 6 -0.000000508 0.000000684 0.000002217 24 6 0.000000215 -0.000000302 -0.000002172 25 6 -0.000000300 0.000000283 0.000003698 26 6 0.000000579 -0.000000772 -0.000002780 27 6 -0.000000393 0.000000573 -0.000001906 28 6 0.000000303 -0.000000408 -0.000003027 29 6 -0.000000719 0.000000968 -0.000002228 30 6 -0.000000349 0.000000479 -0.000002780 31 6 -0.000000435 0.000000938 -0.000003189 32 1 0.000000545 -0.000000730 -0.000000576 33 1 0.000000568 -0.000000796 0.000000886 34 1 0.000000948 -0.000001332 0.000001079 35 1 -0.000000731 0.000001074 -0.000001311 36 1 -0.000000569 0.000000840 -0.000000882 37 1 -0.000000216 0.000000349 -0.000002074 38 1 -0.000000594 0.000000825 0.000001277 39 1 -0.000001173 0.000001606 0.000001328 40 1 0.000000440 -0.000000679 0.000001985 41 1 -0.000001472 0.000002002 0.000002243 42 1 0.000001038 -0.000001491 0.000003052 43 1 0.000001512 -0.000002109 -0.000002227 44 1 -0.000000572 0.000000718 0.000004214 45 1 0.000001067 -0.000001433 -0.000003040 46 1 -0.000000630 0.000000936 -0.000001432 47 1 0.000000598 -0.000000747 -0.000003559 48 1 -0.000001129 0.000001646 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004214 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000023 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 Trust test= 0.00D+00 RLast= 7.98D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.26612576D-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= 1.21173831D-03 Skip linear search -- no minimum in search direction. 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 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 -0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.552489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633144 2.627134 2 9 0 -3.562609 -1.017866 1.751511 3 9 0 -6.953665 -0.906174 -1.480675 4 8 0 -0.769908 0.275535 -1.203647 5 7 0 -2.138727 1.986180 0.763973 6 7 0 1.556310 -1.068449 0.257635 7 7 0 -1.855243 2.696675 -0.349393 8 7 0 -3.726354 3.486144 0.631522 9 7 0 8.613558 0.928144 -1.745809 10 6 0 -1.497813 -0.216173 -0.101799 11 6 0 -0.873097 -1.582572 0.305069 12 6 0 -1.381761 0.793726 1.068024 13 6 0 -2.971746 -0.418647 -0.466322 14 6 0 -0.802285 -2.536262 -0.888866 15 6 0 0.489294 -1.406013 0.914280 16 6 0 -3.934332 -0.803297 0.467799 17 6 0 -3.417798 -0.208313 -1.772191 18 6 0 2.655886 -0.964246 1.077972 19 6 0 -5.274497 -0.973782 0.158934 20 6 0 -4.752368 -0.368221 -2.134169 21 6 0 -3.260846 2.458893 1.325288 22 6 0 2.411823 -1.233749 2.402340 23 6 0 -5.660380 -0.748563 -1.155929 24 6 0 3.943016 -0.572128 0.491628 25 6 0 -2.836126 3.584627 -0.383396 26 6 0 5.139553 -0.645163 1.221754 27 6 0 3.982835 -0.109106 -0.832819 28 6 0 6.342446 -0.258850 0.652498 29 6 0 5.180349 0.278367 -1.413918 30 6 0 6.367804 0.206458 -0.671238 31 6 0 7.605524 0.604037 -1.263496 32 1 0 -1.531109 -2.008905 1.069148 33 1 0 -0.331239 1.063724 1.198420 34 1 0 -1.765277 0.383520 2.000825 35 1 0 -0.133754 -2.135265 -1.652107 36 1 0 -1.794014 -2.674828 -1.327437 37 1 0 -0.424524 -3.511304 -0.570386 38 1 0 -0.985363 1.225202 -1.278121 39 1 0 -2.686375 0.082934 -2.517846 40 1 0 -5.988725 -1.269201 0.918770 41 1 0 -5.088836 -0.202991 -3.151942 42 1 0 -3.686919 2.036026 2.224013 43 1 0 3.095115 -1.209401 3.239903 44 1 0 -2.900635 4.328053 -1.165815 45 1 0 5.137215 -1.017739 2.241080 46 1 0 3.057358 -0.055715 -1.396071 47 1 0 7.264104 -0.319680 1.222207 48 1 0 5.203982 0.638323 -2.437555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770985 4.686018 0.000000 4 O 4.545757 4.266735 6.301749 0.000000 5 N 4.998363 3.467991 6.048783 2.944741 0.000000 6 N 2.562173 5.332688 8.687217 3.058256 4.820833 7 N 5.869897 4.596381 6.344622 2.787403 1.350834 8 N 7.094550 4.644060 5.845457 4.734599 2.188148 9 N 9.345253 12.817069 15.677164 9.421745 11.091893 10 C 3.815822 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373359 2.395711 3.814237 12 C 3.593766 2.916354 6.358588 2.409020 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826789 14 C 3.952730 4.110536 6.391159 2.829547 4.997043 15 C 1.749197 4.155663 7.834749 2.983087 4.293724 16 C 5.234935 1.353564 3.594928 3.737806 3.330630 17 C 6.233202 3.618400 3.615847 2.751122 3.589422 18 C 2.536747 6.255094 9.944522 4.298709 5.638432 19 C 6.554619 2.338548 2.347870 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140083 4.557801 21 C 5.883947 3.515762 5.730097 4.167413 1.340776 22 C 1.712540 6.013653 10.143839 5.040286 5.810309 23 C 7.505849 3.595327 1.342717 4.996776 4.854573 24 C 3.975753 7.623674 11.078774 5.079778 6.603538 25 C 7.016632 5.125285 6.190755 3.986497 2.087547 26 C 4.702805 8.726235 12.394239 6.453834 7.752863 27 C 4.966827 8.027349 10.984629 4.782680 6.664345 28 C 6.077176 9.994702 13.481693 7.369968 8.773990 29 C 6.285540 9.388263 12.191878 5.953971 7.824878 30 C 6.759531 10.294746 13.392337 7.157874 8.808423 31 C 8.184085 11.681097 14.638917 8.382085 10.048452 32 H 2.797447 2.361094 6.092760 3.311146 4.052534 33 H 3.241750 3.883385 7.410437 2.565852 2.075255 34 H 3.293183 2.292693 6.379931 3.357240 2.058588 35 H 4.400676 4.958855 6.931900 2.533331 5.181088 36 H 4.822412 3.918338 5.456521 3.125502 5.120334 37 H 3.893438 4.632064 7.088372 3.854927 5.911120 38 H 5.145246 4.566424 6.340696 0.976645 2.465661 39 H 6.426920 4.495215 4.501535 2.331751 3.833093 40 H 6.972794 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369358 42 H 5.780654 3.092729 5.749164 4.832922 2.128638 43 H 2.449417 6.824755 11.106475 6.073596 6.613249 44 H 7.958353 6.125998 6.627467 4.578682 3.128731 45 H 4.435366 8.713588 12.651217 6.959368 8.009039 46 H 4.893290 7.393035 10.047438 3.846390 5.986186 47 H 6.780829 10.862106 14.484285 8.413346 9.692276 48 H 7.109436 9.856184 12.292659 6.110769 8.122923 6 7 8 9 10 6 N 0.000000 7 N 5.116965 0.000000 8 N 6.985030 2.255330 0.000000 9 N 7.602955 10.708570 12.824527 0.000000 10 C 3.191118 2.945122 4.383070 10.307864 0.000000 11 C 2.483664 4.439018 5.825764 10.025289 1.556553 12 C 3.571650 2.419602 3.596771 10.384707 1.549791 13 C 4.631376 3.311416 4.125783 11.733295 1.531780 14 C 3.005313 5.365014 6.865212 10.069487 2.546772 15 C 1.297557 4.891398 6.464119 8.861605 2.529176 16 C 5.501057 4.152135 4.297600 12.858752 2.570172 17 C 5.440752 3.592337 4.418377 12.084940 2.544919 18 C 1.375819 5.982474 7.793476 6.859209 4.382315 19 C 6.832176 5.042019 4.744578 14.146500 3.860738 20 C 6.783102 4.579558 4.853646 13.434261 3.840023 21 C 6.065230 2.199277 1.324105 12.360271 3.507255 22 C 2.314948 6.420912 7.942946 7.768040 4.753044 23 C 7.360781 5.196078 4.986800 14.384180 4.326846 24 C 2.448970 6.709113 8.678040 5.391744 5.484659 25 C 6.430826 1.323535 1.353611 11.832512 4.039363 26 C 3.734745 7.909712 9.798998 4.832230 6.781626 27 C 2.827977 6.495326 8.631437 4.832498 5.530222 28 C 4.870161 8.771603 10.742726 3.509812 7.876576 29 C 4.212085 7.515382 9.685195 3.509885 6.823787 30 C 5.063464 8.597864 10.693248 2.592093 7.897519 31 C 6.457866 9.732462 11.845214 1.163531 9.213741 32 H 3.327938 4.925424 5.933479 10.929983 2.141521 33 H 2.999013 2.717507 4.209073 9.417870 2.165549 34 H 4.022420 3.298834 3.917536 11.047810 2.202770 35 H 2.764332 5.292280 7.051381 9.268696 2.819047 36 H 4.039502 5.460162 6.747521 11.021525 2.763134 37 H 3.252209 6.374543 7.830131 10.137912 3.497058 38 H 3.752264 1.945368 4.033810 9.614898 1.929741 39 H 5.198977 3.496371 4.752043 11.357769 2.709138 40 H 7.576606 5.867034 5.273911 15.005166 4.724270 41 H 7.518789 5.168991 5.457167 13.820719 4.711580 42 H 6.402801 3.227060 2.154164 12.972611 3.908195 43 H 3.358825 7.255792 8.682409 7.738194 5.766148 44 H 7.142325 2.102566 2.149661 12.019669 4.873400 45 H 4.093838 8.330780 10.071668 5.636197 7.082033 46 H 2.452248 5.727550 7.916732 5.653464 4.738192 47 H 5.836949 9.732975 11.645745 3.491018 8.861992 48 H 4.845888 7.643944 9.863073 3.491092 7.148424 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060947 0.000000 15 C 1.502804 2.891944 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827979 4.486767 17 C 3.560772 3.635430 1.395885 3.611166 4.890499 18 C 3.665163 4.403766 5.861123 4.277690 2.217222 19 C 4.445707 4.370804 2.449854 4.851795 5.829122 20 C 4.740599 4.792198 2.440261 4.674863 6.151835 21 C 4.803710 2.523871 3.402011 5.991542 5.400924 22 C 3.912917 4.503591 6.154382 4.781115 2.437235 23 C 5.074265 5.062727 2.795202 5.183462 6.522001 24 C 4.924504 5.527300 6.982489 5.318032 3.578016 25 C 5.570225 3.465678 4.006428 6.469721 6.135867 26 C 6.153942 6.679937 8.288189 6.583039 4.722112 27 C 5.200573 5.762569 6.971107 5.365780 4.115720 28 C 7.344182 7.806661 9.382509 7.655690 5.970252 29 C 6.562180 7.034694 8.236529 6.632474 5.501240 30 C 7.522263 7.964024 9.362689 7.679847 6.298477 31 C 8.895429 9.286725 10.656453 8.982932 7.708679 32 H 1.094787 2.806607 2.638565 2.154788 2.114117 33 H 2.845096 1.092474 3.455585 4.187905 2.617941 34 H 2.745376 1.088793 2.861093 4.219336 3.076703 35 H 2.163939 4.187556 3.522366 1.090994 2.739770 36 H 2.169375 4.235453 2.686806 1.093193 3.442191 37 H 2.165098 4.704677 4.007955 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785980 3.728878 39 H 3.745762 3.881457 2.131142 3.614355 4.907273 40 H 5.161830 5.049957 3.426965 5.636680 6.479466 41 H 5.623755 5.704732 3.426533 5.379608 7.006922 42 H 4.969325 2.862407 3.711441 6.238345 5.568105 43 H 4.949668 5.363953 7.153195 5.830696 3.498211 44 H 6.419493 4.448425 4.798490 7.183216 6.978390 45 H 6.339639 6.866915 8.569958 6.883323 4.849157 46 H 4.546827 5.147727 6.111157 4.615973 3.708905 47 H 8.285534 8.718625 10.374659 8.627659 6.868260 48 H 7.027463 7.462254 8.476170 6.967903 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620362 6.751629 0.000000 19 C 1.385823 2.786129 7.983464 0.000000 20 C 2.762012 1.392004 8.096624 2.428507 0.000000 21 C 3.439587 4.090599 6.840084 4.147099 4.710102 22 C 6.648415 7.243114 1.373371 8.011240 8.523772 23 C 2.370386 2.387639 8.613774 1.388702 1.387840 24 C 7.880776 7.709658 1.467740 9.232257 9.085488 25 C 4.602659 4.080869 7.279425 5.197968 4.728869 26 C 9.106527 9.076497 2.508204 10.473300 10.449355 27 C 8.053263 7.460672 2.478545 9.350371 8.835408 28 C 10.292848 10.057039 3.777478 11.649383 11.439947 29 C 9.369539 8.619359 3.758526 10.646387 9.979765 30 C 10.413982 9.856071 4.267156 11.731382 11.230702 31 C 11.753563 11.064913 5.695692 13.054032 12.426619 32 H 2.755103 3.856803 4.315358 3.989101 4.830072 33 H 4.123331 4.468720 3.612490 5.446813 5.718654 34 H 2.909210 4.161339 4.713259 4.189207 5.156162 35 H 4.551102 3.809529 4.075133 5.572805 4.968544 36 H 3.362508 2.986332 5.339821 4.149292 3.837071 37 H 4.553008 4.616685 4.323600 5.522062 5.572668 38 H 3.982394 2.866324 4.858348 5.029645 4.178773 39 H 3.355127 1.084346 6.524281 3.870423 2.149203 40 H 2.154292 3.869938 8.651453 1.083857 3.414789 41 H 3.846526 2.167050 8.857335 3.404480 1.084607 42 H 3.347725 4.591202 7.109586 3.980440 5.090122 43 H 7.567206 8.278967 2.219677 8.921788 9.548363 44 H 5.483427 4.605840 7.994869 5.958157 5.140196 45 H 9.245728 9.484185 2.740926 10.617958 10.833676 46 H 7.274381 6.487865 2.665989 8.525297 7.850750 47 H 11.234233 11.094226 4.655314 12.600593 12.476507 48 H 9.696810 8.688762 4.628170 10.915089 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853817 0.000000 23 C 4.711897 8.834995 0.000000 24 C 7.859880 2.536359 9.745296 0.000000 25 C 2.089800 7.649708 5.229699 8.000065 0.000000 26 C 8.956147 3.029972 11.059051 1.403609 9.169464 27 C 7.982666 3.768177 9.669793 1.403615 7.768131 28 C 10.003099 4.411596 12.148171 2.425137 10.004578 29 C 9.138474 4.951268 10.892316 2.425992 8.732536 30 C 10.088135 5.212568 12.075769 2.799652 9.808527 31 C 11.323439 6.617427 13.335115 4.228213 10.894335 32 H 4.797792 4.233790 4.856985 5.688929 5.924571 33 H 3.247336 3.775207 6.101401 4.630856 3.889930 34 H 2.645798 4.497214 5.139896 5.981267 4.132591 35 H 6.304750 4.871471 5.719504 4.864057 6.452101 36 H 5.961849 5.803189 4.323043 6.375253 6.415449 37 H 6.876159 4.697789 5.948932 5.370478 7.496868 38 H 3.671179 5.579705 5.076068 5.536364 3.129336 39 H 4.554654 7.206490 3.375042 7.309916 4.103676 40 H 4.637377 8.530618 2.164082 9.965332 5.932467 41 H 5.520214 9.390015 2.146713 9.746087 5.204383 42 H 1.080769 6.922274 4.803383 8.247396 3.149698 43 H 7.584218 1.081200 9.807874 2.945856 8.443377 44 H 3.135141 8.478654 5.778262 8.578721 1.081214 45 H 9.135265 2.738691 11.322552 2.164547 9.573077 46 H 7.324530 4.028946 8.748523 2.148134 7.000768 47 H 10.886031 5.076699 13.148451 3.409854 10.946973 48 H 9.440697 5.892825 11.027256 3.411061 8.805884 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810346 6.134354 8.076458 7.512716 8.386275 33 H 5.731527 4.910468 6.825343 6.149691 7.007689 34 H 7.024373 6.427520 8.244138 7.740365 8.562610 35 H 6.187669 4.660779 7.125539 5.841408 6.979687 36 H 7.661087 6.340313 8.715450 7.574337 8.680304 37 H 6.510413 5.573925 7.606957 6.818193 7.743878 38 H 6.874753 5.163493 7.721819 6.239466 7.448168 39 H 8.704015 6.881465 9.575360 7.946207 9.241395 40 H 11.149879 10.190481 12.375359 11.514539 12.545498 41 H 11.133044 9.363886 12.047867 10.426341 11.729286 42 H 9.279003 8.530589 10.407895 9.744349 10.622017 43 H 2.927629 4.311121 4.259504 5.312222 5.292653 44 H 9.750794 8.196428 10.477619 9.042334 10.155595 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322532 3.301128 0.000000 34 H 9.925539 2.578090 1.778482 0.000000 35 H 8.218955 3.061666 4.289294 4.727585 0.000000 36 H 9.955217 2.501239 4.743041 4.520138 1.775669 37 H 9.049757 2.483910 4.905942 4.855760 1.774303 38 H 8.613327 4.033232 2.566556 3.473929 3.486810 39 H 10.381143 4.310099 4.507688 4.621381 3.490815 40 H 13.895140 4.521074 6.126002 4.662600 6.452919 41 H 12.859405 5.808299 6.570004 6.159630 5.525941 42 H 11.905149 4.726806 3.641126 2.544267 6.711852 43 H 6.626684 5.172362 4.590713 5.262711 5.934187 44 H 11.147072 6.857674 4.779880 5.184206 7.047453 45 H 4.583095 6.842688 5.943367 7.047386 6.647472 46 H 4.597680 5.562939 4.412156 5.915204 3.817496 47 H 2.673675 8.957270 7.720337 9.090130 8.141642 48 H 2.673386 8.041532 6.636260 8.266481 6.066395 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983288 4.821817 0.000000 39 H 3.133470 4.671950 2.394815 0.000000 40 H 4.961536 6.181016 6.006830 4.954202 0.000000 41 H 4.504958 6.274167 4.731747 2.501129 4.303173 42 H 6.195808 7.016036 4.496753 5.225025 4.233969 43 H 6.849208 5.674938 6.556686 8.261200 9.375894 44 H 7.091620 8.242644 3.648090 4.460373 6.723916 45 H 7.970081 6.712313 7.409556 9.223200 11.207064 46 H 5.513644 4.974570 4.242435 5.853894 9.416085 47 H 9.700356 8.515566 8.757397 10.637769 13.290266 48 H 7.821846 7.237804 6.324295 7.910287 11.839774 41 42 43 44 45 41 H 0.000000 42 H 5.989947 0.000000 43 H 10.432909 7.586884 0.000000 44 H 5.409555 4.166841 9.274846 0.000000 45 H 11.589677 9.337618 2.281349 10.236771 0.000000 46 H 8.334581 7.935090 4.777517 7.400549 4.298856 47 H 13.105034 11.246238 4.716267 11.429173 2.459481 48 H 10.351824 10.135675 6.332056 8.995346 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936052532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393456205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1658 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3191 617. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001267 -0.000001725 -0.000001410 2 9 0.000000939 -0.000001226 0.000001184 3 9 -0.000000513 0.000000911 0.000002710 4 8 -0.000000580 0.000000817 0.000000658 5 7 0.000000413 -0.000000377 0.000002051 6 7 -0.000000126 -0.000000292 -0.000001355 7 7 -0.000000221 0.000000271 0.000002619 8 7 0.000000081 -0.000000506 0.000004080 9 7 -0.000000785 0.000001204 -0.000003376 10 6 0.000000073 0.000000122 0.000000506 11 6 0.000000308 -0.000000319 -0.000000511 12 6 0.000000471 -0.000000842 0.000001183 13 6 -0.000000009 0.000000308 0.000001235 14 6 -0.000000357 0.000000652 -0.000001220 15 6 0.000000440 -0.000000523 -0.000001326 16 6 0.000000138 -0.000000355 0.000001313 17 6 -0.000000972 0.000001138 0.000001267 18 6 0.000000749 -0.000000594 -0.000001868 19 6 -0.000000115 -0.000000169 0.000001651 20 6 -0.000000993 0.000001311 0.000002099 21 6 0.000000431 -0.000000837 0.000003338 22 6 0.000001085 -0.000001582 -0.000001865 23 6 -0.000000553 0.000000657 0.000002174 24 6 0.000000224 -0.000000298 -0.000002236 25 6 0.000000171 -0.000000010 0.000003679 26 6 0.000000494 -0.000000751 -0.000002809 27 6 -0.000000355 0.000000506 -0.000001748 28 6 0.000000369 -0.000000311 -0.000003221 29 6 -0.000000599 0.000000968 -0.000002224 30 6 -0.000000276 0.000000461 -0.000002753 31 6 -0.000000654 0.000000896 -0.000003106 32 1 0.000000474 -0.000000738 -0.000000569 33 1 0.000000542 -0.000000826 0.000000849 34 1 0.000000937 -0.000001334 0.000001162 35 1 -0.000000762 0.000001043 -0.000001302 36 1 -0.000000612 0.000000827 -0.000000915 37 1 -0.000000222 0.000000350 -0.000002088 38 1 -0.000000607 0.000000789 0.000001289 39 1 -0.000001165 0.000001620 0.000001334 40 1 0.000000485 -0.000000673 0.000001984 41 1 -0.000001418 0.000001998 0.000002318 42 1 0.000001009 -0.000001577 0.000003141 43 1 0.000001544 -0.000002113 -0.000002159 44 1 -0.000000605 0.000000740 0.000004218 45 1 0.000001071 -0.000001414 -0.000003019 46 1 -0.000000664 0.000000921 -0.000001445 47 1 0.000000566 -0.000000729 -0.000003572 48 1 -0.000001118 0.000001611 -0.000001946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001457 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 0.000000055 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= 3.09D-11 DEPred=-1.55D-12 R=-1.99D+01 Trust test=-1.99D+01 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00121 0.00221 0.00362 0.00419 0.00646 Eigenvalues --- 0.00685 0.01020 0.01269 0.01478 0.01554 Eigenvalues --- 0.01820 0.01907 0.01916 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02237 Eigenvalues --- 0.02245 0.02257 0.02269 0.02286 0.02451 Eigenvalues --- 0.02495 0.02514 0.02783 0.03357 0.04058 Eigenvalues --- 0.04918 0.05111 0.05339 0.05631 0.05660 Eigenvalues --- 0.05682 0.05967 0.06077 0.06585 0.06957 Eigenvalues --- 0.07841 0.08622 0.08771 0.09219 0.12459 Eigenvalues --- 0.13939 0.14882 0.15722 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16081 0.16120 0.16202 0.16348 0.17204 Eigenvalues --- 0.17796 0.20347 0.20945 0.21823 0.22162 Eigenvalues --- 0.22529 0.22813 0.23158 0.23903 0.24270 Eigenvalues --- 0.24528 0.24799 0.24975 0.25003 0.25298 Eigenvalues --- 0.25470 0.25896 0.26253 0.26339 0.27602 Eigenvalues --- 0.28121 0.28746 0.30943 0.32129 0.32542 Eigenvalues --- 0.33183 0.33723 0.34205 0.34452 0.34468 Eigenvalues --- 0.34565 0.34743 0.34928 0.35167 0.35341 Eigenvalues --- 0.35383 0.35416 0.35473 0.35551 0.35570 Eigenvalues --- 0.35741 0.35917 0.35979 0.36250 0.36381 Eigenvalues --- 0.38016 0.41309 0.42077 0.42341 0.42432 Eigenvalues --- 0.43482 0.44651 0.45087 0.45868 0.46253 Eigenvalues --- 0.46586 0.47036 0.47337 0.47517 0.47921 Eigenvalues --- 0.49144 0.49435 0.49696 0.51018 0.52577 Eigenvalues --- 0.53724 0.54278 0.55762 0.57320 0.62217 Eigenvalues --- 0.63444 0.67732 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.70873059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21173833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30551 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93596 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 -0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 -0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 -0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 -0.00000 0.00000 0.00001 0.00001 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34132 D8 3.00614 -0.00000 0.00000 -0.00002 -0.00002 3.00612 D9 0.01314 -0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00001 -0.00001 -1.01168 D11 1.06826 -0.00000 0.00000 -0.00002 -0.00002 1.06824 D12 3.13611 -0.00000 0.00000 -0.00002 -0.00002 3.13610 D13 1.94711 -0.00000 0.00000 -0.00003 -0.00003 1.94707 D14 -2.25615 -0.00000 0.00000 -0.00004 -0.00004 -2.25619 D15 -0.18829 -0.00000 0.00000 -0.00004 -0.00004 -0.18833 D16 -0.02039 0.00000 0.00000 0.00000 0.00000 -0.02039 D17 3.12985 -0.00000 0.00000 -0.00000 -0.00000 3.12985 D18 -2.99382 0.00000 0.00000 0.00002 0.00002 -2.99380 D19 0.15643 -0.00000 0.00000 0.00002 0.00002 0.15644 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12686 -0.00000 0.00000 -0.00000 -0.00000 3.12686 D22 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D23 -3.12777 -0.00000 0.00000 -0.00001 -0.00001 -3.12778 D24 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D25 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 0.01769 -0.00000 0.00000 -0.00000 -0.00000 0.01769 D27 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13300 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 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3.13572 0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D85 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D86 -3.12641 -0.00000 0.00000 -0.00001 -0.00001 -3.12642 D87 3.13050 0.00000 0.00000 0.00001 0.00001 3.13051 D88 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96767 -0.00000 0.00000 -0.00008 -0.00008 -2.96775 D90 0.17597 -0.00000 0.00000 -0.00008 -0.00008 0.17589 D91 0.18850 -0.00000 0.00000 -0.00009 -0.00009 0.18841 D92 -2.95105 -0.00000 0.00000 -0.00009 -0.00009 -2.95114 D93 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13171 -0.00000 0.00000 -0.00001 -0.00001 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00001 -0.00001 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12117 D105 3.13343 0.00000 0.00000 0.00001 0.00001 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00001 0.00001 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000550 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-3.529685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761752 -1.633059 2.627144 2 9 0 -3.562625 -1.017913 1.751484 3 9 0 -6.953633 -0.906200 -1.480753 4 8 0 -0.769900 0.275610 -1.203593 5 7 0 -2.138788 1.986178 0.764043 6 7 0 1.556327 -1.068435 0.257633 7 7 0 -1.855292 2.696710 -0.349297 8 7 0 -3.726466 3.486084 0.631576 9 7 0 8.613606 0.927981 -1.745877 10 6 0 -1.497816 -0.216139 -0.101772 11 6 0 -0.873084 -1.582539 0.305069 12 6 0 -1.381800 0.793734 1.068078 13 6 0 -2.971739 -0.418627 -0.466324 14 6 0 -0.802263 -2.536204 -0.888884 15 6 0 0.489306 -1.405974 0.914281 16 6 0 -3.934333 -0.803319 0.467771 17 6 0 -3.417774 -0.208266 -1.772194 18 6 0 2.655900 -0.964212 1.077972 19 6 0 -5.274490 -0.973821 0.158881 20 6 0 -4.752336 -0.368189 -2.134197 21 6 0 -3.260943 2.458834 1.325333 22 6 0 2.411828 -1.233676 2.402346 23 6 0 -5.660356 -0.748575 -1.155982 24 6 0 3.943036 -0.572128 0.491617 25 6 0 -2.836206 3.584627 -0.383309 26 6 0 5.139558 -0.645059 1.221778 27 6 0 3.982877 -0.109245 -0.832877 28 6 0 6.342457 -0.258787 0.652507 29 6 0 5.180397 0.278186 -1.413992 30 6 0 6.367838 0.206378 -0.671278 31 6 0 7.605564 0.603913 -1.263552 32 1 0 -1.531091 -2.008894 1.069142 33 1 0 -0.331285 1.063751 1.198491 34 1 0 -1.765317 0.383500 2.000866 35 1 0 -0.133744 -2.135183 -1.652122 36 1 0 -1.793992 -2.674780 -1.327452 37 1 0 -0.424483 -3.511247 -0.570426 38 1 0 -0.985370 1.225274 -1.278050 39 1 0 -2.686347 0.083014 -2.517831 40 1 0 -5.988724 -1.269273 0.918699 41 1 0 -5.088790 -0.202939 -3.151970 42 1 0 -3.687030 2.035926 2.224032 43 1 0 3.095116 -1.209316 3.239912 44 1 0 -2.900718 4.328071 -1.165711 45 1 0 5.137206 -1.017519 2.241147 46 1 0 3.057412 -0.055932 -1.396155 47 1 0 7.264103 -0.319536 1.222244 48 1 0 5.204046 0.638032 -2.437667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770992 4.686019 0.000000 4 O 4.545714 4.266731 6.301750 0.000000 5 N 4.998315 3.467984 6.048776 2.944739 0.000000 6 N 2.562173 5.332711 8.687216 3.058262 4.820890 7 N 5.869840 4.596378 6.344623 2.787405 1.350834 8 N 7.094506 4.644031 5.845400 4.734583 2.188148 9 N 9.345258 12.817122 15.677163 9.421775 11.092044 10 C 3.815795 2.888050 5.669542 1.409145 2.451669 11 C 2.840294 3.105567 6.373357 2.395710 3.814237 12 C 3.593720 2.916351 6.358588 2.409017 1.444781 13 C 4.998334 2.372122 4.137907 2.423556 2.826782 14 C 3.952754 4.110517 6.391133 2.829556 4.997040 15 C 1.749198 4.155676 7.834749 2.983071 4.293733 16 C 5.234937 1.353565 3.594927 3.737804 3.330623 17 C 6.233189 3.618400 3.615847 2.751124 3.589414 18 C 2.536748 6.255122 9.944524 4.298698 5.638474 19 C 6.554627 2.338549 2.347870 4.869163 4.354359 20 C 7.394283 4.115346 2.358422 4.140084 4.557793 21 C 5.883908 3.515734 5.730055 4.167401 1.340777 22 C 1.712540 6.013673 10.143843 5.040251 5.810301 23 C 7.505852 3.595327 1.342716 4.996778 4.854566 24 C 3.975754 7.623709 11.078775 5.079780 6.603615 25 C 7.016578 5.125270 6.190729 3.986487 2.087546 26 C 4.702806 8.726258 12.394238 6.453816 7.752886 27 C 4.966830 8.027403 10.984632 4.782722 6.664513 28 C 6.077178 9.994732 13.481690 7.369960 8.774043 29 C 6.285544 9.388319 12.191879 5.954016 7.825058 30 C 6.759535 10.294792 13.392336 7.157894 8.808547 31 C 8.184090 11.681148 14.638915 8.382110 10.048592 32 H 2.797454 2.361093 6.092771 3.311147 4.052527 33 H 3.241692 3.883386 7.410435 2.565844 2.075255 34 H 3.293146 2.292698 6.379939 3.357239 2.058589 35 H 4.400699 4.958835 6.931858 2.533336 5.181087 36 H 4.822430 3.918305 5.456489 3.125525 5.120328 37 H 3.893481 4.632053 7.088354 3.854932 5.911119 38 H 5.145196 4.566422 6.340697 0.976644 2.465662 39 H 6.426901 4.495215 4.501534 2.331756 3.833086 40 H 6.972808 2.577338 2.611559 5.841825 5.044193 41 H 8.346990 5.199733 2.600997 4.762142 5.369349 42 H 5.780624 3.092686 5.749107 4.832906 2.128637 43 H 2.449414 6.824776 11.106480 6.073556 6.613233 44 H 7.958298 6.125985 6.627441 4.578675 3.128730 45 H 4.435367 8.713600 12.651218 6.959333 8.009002 46 H 4.893293 7.393099 10.047444 3.846467 5.986414 47 H 6.780830 10.862130 14.484281 8.413328 9.692297 48 H 7.109440 9.856250 12.292661 6.110836 8.123155 6 7 8 9 10 6 N 0.000000 7 N 5.117013 0.000000 8 N 6.985083 2.255331 0.000000 9 N 7.602955 10.708719 12.824724 0.000000 10 C 3.191139 2.945123 4.383051 10.307907 0.000000 11 C 2.483664 4.439021 5.825748 10.025287 1.556554 12 C 3.571706 2.419600 3.596769 10.384821 1.549791 13 C 4.631386 3.311416 4.125744 11.733321 1.531779 14 C 3.005293 5.365018 6.865182 10.069439 2.546771 15 C 1.297556 4.891399 6.464124 8.861605 2.529175 16 C 5.501071 4.152134 4.297560 12.858787 2.570170 17 C 5.440751 3.592336 4.418329 12.084944 2.544919 18 C 1.375820 5.982500 7.793524 6.859211 4.382324 19 C 6.832186 5.042020 4.744531 14.146525 3.860737 20 C 6.783098 4.579557 4.853590 13.434256 3.840022 21 C 6.065286 2.199278 1.324104 12.360451 3.507239 22 C 2.314947 6.420887 7.942948 7.768048 4.753031 23 C 7.360783 5.196080 4.986745 14.384186 4.326845 24 C 2.448969 6.709176 8.678130 5.391747 5.484680 25 C 6.430873 1.323535 1.353613 11.832689 4.039353 26 C 3.734752 7.909717 9.799034 4.832230 6.781629 27 C 2.827969 6.495495 8.631628 4.832500 5.530275 28 C 4.870165 8.771640 10.742799 3.509812 7.876588 29 C 4.212078 7.515567 9.685410 3.509887 6.823841 30 C 5.063463 8.597981 10.693403 2.592094 7.897554 31 C 6.457866 9.732598 11.845393 1.163531 9.213781 32 H 3.327936 4.925422 5.933457 10.929979 2.141522 33 H 2.999085 2.717499 4.209079 9.418004 2.165548 34 H 4.022474 3.298834 3.917537 11.047922 2.202773 35 H 2.764317 5.292284 7.051352 9.268651 2.819043 36 H 4.039489 5.460169 6.747480 11.021482 2.763137 37 H 3.252171 6.374547 7.830105 10.137824 3.497059 38 H 3.752285 1.945371 4.033800 9.614966 1.929741 39 H 5.198972 3.496370 4.752000 11.357764 2.709140 40 H 7.576618 5.867035 5.273866 15.005197 4.724268 41 H 7.518780 5.168990 5.457109 13.820700 4.711579 42 H 6.402857 3.227061 2.154166 12.972793 3.908173 43 H 3.358825 7.255756 8.682406 7.738208 5.766132 44 H 7.142369 2.102566 2.149661 12.019852 4.873391 45 H 4.093851 8.330722 10.071636 5.636194 7.082019 46 H 2.452230 5.727793 7.916980 5.653467 4.738269 47 H 5.836955 9.732977 11.645783 3.491017 8.861994 48 H 4.845878 7.644194 9.863352 3.491095 7.148494 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529711 3.905643 3.060934 0.000000 15 C 1.502804 2.891955 3.854835 2.489371 0.000000 16 C 3.163053 3.070239 1.395388 3.827958 4.486774 17 C 3.560773 3.635429 1.395885 3.611154 4.890493 18 C 3.665165 4.403804 5.861129 4.277683 2.217223 19 C 4.445705 4.370804 2.449855 4.851770 5.829128 20 C 4.740597 4.792196 2.440260 4.674845 6.151831 21 C 4.803697 2.523870 3.401978 5.991517 5.400933 22 C 3.912917 4.503585 6.154377 4.781124 2.437235 23 C 5.074263 5.062726 2.795203 5.183438 6.522001 24 C 4.924504 5.527365 6.982501 5.318011 3.578016 25 C 5.570217 3.465675 4.006407 6.469707 6.135867 26 C 6.153948 6.679959 8.288190 6.583050 4.722117 27 C 5.200565 5.762704 6.971138 5.365709 4.115715 28 C 7.344186 7.806705 9.382515 7.655687 5.970255 29 C 6.562172 7.034834 8.236561 6.632401 5.501235 30 C 7.522262 7.964121 9.362709 7.679808 6.298477 31 C 8.895427 9.286832 10.656477 8.982888 7.708679 32 H 1.094787 2.806601 2.638574 2.154788 2.114119 33 H 2.845101 1.092474 3.455582 4.187915 2.617955 34 H 2.745381 1.088793 2.861099 4.219336 3.076720 35 H 2.163940 4.187562 3.522342 1.090994 2.739773 36 H 2.169375 4.235451 2.686792 1.093194 3.442191 37 H 2.165098 4.704679 4.007948 1.093088 2.733411 38 H 3.225320 2.418201 2.703141 3.785987 3.728867 39 H 3.745766 3.881457 2.131144 3.614353 4.907265 40 H 5.161827 5.049957 3.426965 5.636653 6.479474 41 H 5.623753 5.704729 3.426532 5.379592 7.006914 42 H 4.969306 2.862404 3.711399 6.238309 5.568115 43 H 4.949667 5.363939 7.153188 5.830707 3.498211 44 H 6.419487 4.448423 4.798471 7.183204 6.978388 45 H 6.339655 6.866889 8.569951 6.883370 4.849170 46 H 4.546811 5.147910 6.111202 4.615860 3.708894 47 H 8.285541 8.718645 10.374658 8.627673 6.868265 48 H 7.027450 7.462430 8.476212 6.967801 6.135331 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620378 6.751624 0.000000 19 C 1.385823 2.786130 7.983478 0.000000 20 C 2.762011 1.392004 8.096618 2.428506 0.000000 21 C 3.439551 4.090561 6.840137 4.147060 4.710060 22 C 6.648424 7.243101 1.373371 8.011251 8.523763 23 C 2.370385 2.387640 8.613778 1.388701 1.387840 24 C 7.880797 7.709654 1.467740 9.232273 9.085482 25 C 4.602639 4.080841 7.279458 5.197946 4.728839 26 C 9.106539 9.076486 2.508205 10.473310 10.449344 27 C 8.053300 7.460681 2.478544 9.350397 8.835408 28 C 10.292864 10.057030 3.777479 11.649396 11.439935 29 C 9.369577 8.619367 3.758526 10.646413 9.979763 30 C 10.414011 9.856072 4.267158 11.731404 11.230695 31 C 11.753595 11.064915 5.695694 13.054056 12.426612 32 H 2.755109 3.856815 4.315360 3.989109 4.830084 33 H 4.123331 4.468715 3.612539 5.446813 5.718650 34 H 2.909218 4.161344 4.713303 4.189215 5.156168 35 H 4.551075 3.809499 4.075131 5.572770 4.968506 36 H 3.362476 2.986328 5.339817 4.149254 3.837055 37 H 4.552996 4.616679 4.323582 5.522046 5.572656 38 H 3.982394 2.866323 4.858347 5.029647 4.178774 39 H 3.355127 1.084346 6.524269 3.870423 2.149202 40 H 2.154292 3.869938 8.651472 1.083857 3.414789 41 H 3.846525 2.167050 8.857323 3.404479 1.084606 42 H 3.347674 4.591157 7.109644 3.980384 5.090070 43 H 7.567215 8.278952 2.219678 8.921800 9.548353 44 H 5.483410 4.605814 7.994897 5.958137 5.140167 45 H 9.245732 9.484170 2.740930 10.617964 10.833665 46 H 7.274427 6.487884 2.665987 8.525330 7.850755 47 H 11.234244 11.094212 4.655315 12.600602 12.476493 48 H 9.696857 8.688778 4.628169 10.915121 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853825 0.000000 23 C 4.711855 8.834997 0.000000 24 C 7.859970 2.536361 9.745299 0.000000 25 C 2.089801 7.649691 5.229674 8.000139 0.000000 26 C 8.956187 3.029970 11.059050 1.403609 9.169479 27 C 7.982846 3.768184 9.669803 1.403615 7.768314 28 C 10.003172 4.411598 12.148171 2.425137 10.004629 29 C 9.138673 4.951276 10.892325 2.425993 8.732741 30 C 10.088282 5.212574 12.075774 2.799654 9.808665 31 C 11.323605 6.617434 13.335121 4.228216 10.894496 32 H 4.797772 4.233793 4.856996 5.688928 5.924560 33 H 3.247344 3.775196 6.101399 4.630939 3.889927 34 H 2.645800 4.497220 5.139904 5.981334 4.132591 35 H 6.304728 4.871484 5.719465 4.864040 6.452085 36 H 5.961812 5.803196 4.323013 6.375237 6.415433 37 H 6.876138 4.697804 5.948916 5.370436 7.496856 38 H 3.671172 5.579668 5.076069 5.536385 3.129329 39 H 4.554623 7.206469 3.375042 7.309905 4.103649 40 H 4.637340 8.530636 2.164082 9.965354 5.932448 41 H 5.520172 9.390001 2.146713 9.746072 5.204352 42 H 1.080769 6.922294 4.803327 8.247491 3.149699 43 H 7.584222 1.081200 9.807877 2.945862 8.443352 44 H 3.135141 8.478632 5.778238 8.578791 1.081214 45 H 9.135242 2.738685 11.322551 2.164548 9.573025 46 H 7.324763 4.028954 8.748538 2.148133 7.001018 47 H 10.886072 5.076698 13.148448 3.409854 10.946987 48 H 9.440950 5.892834 11.027268 3.411061 8.806160 26 27 28 29 30 26 C 0.000000 27 C 2.417978 0.000000 28 C 1.385729 2.792194 0.000000 29 C 2.793087 1.386308 2.430872 0.000000 30 C 2.411904 2.411176 1.403364 1.402425 0.000000 31 C 3.717256 3.717249 2.451728 2.451564 1.428562 32 H 6.810352 6.134345 8.076461 7.512707 8.386273 33 H 5.731552 4.910639 6.825397 6.149863 7.007808 34 H 7.024401 6.427646 8.244186 7.740496 8.562706 35 H 6.187688 4.660703 7.125543 5.841331 6.979650 36 H 7.661100 6.340252 8.715450 7.574272 8.680270 37 H 6.510421 5.573807 7.606941 6.818071 7.743806 38 H 6.874738 5.163584 7.721822 6.239562 7.448220 39 H 8.703996 6.881467 9.575342 7.946207 9.241387 40 H 11.149895 10.190511 12.375378 11.514571 12.545525 41 H 11.133025 9.363873 12.047846 10.426325 11.729266 42 H 9.279054 8.530764 10.407978 9.744543 10.622167 43 H 2.927625 4.311135 4.259507 5.312239 5.292665 44 H 9.750803 8.196611 10.477665 9.042545 10.155734 45 H 1.085285 3.406914 2.133561 3.878241 3.390369 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159931 48 H 3.878405 2.150587 3.413127 1.085338 2.158903 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322661 3.301123 0.000000 34 H 9.925645 2.578084 1.778481 0.000000 35 H 8.218913 3.061667 4.289311 4.727590 0.000000 36 H 9.955178 2.501236 4.743048 4.520132 1.775669 37 H 9.049676 2.483914 4.905952 4.855763 1.774302 38 H 8.613388 4.033232 2.566548 3.473930 3.486813 39 H 10.381136 4.310113 4.507683 4.621386 3.490793 40 H 13.895169 4.521080 6.126002 4.662608 6.452884 41 H 12.859384 5.808312 6.569998 6.159635 5.525902 42 H 11.905317 4.726776 3.641138 2.544267 6.711822 43 H 6.626699 5.172365 4.590692 5.262709 5.934202 44 H 11.147237 6.857665 4.779876 5.184206 7.047439 45 H 4.583094 6.842705 5.943333 7.047369 6.647528 46 H 4.597681 5.562923 4.412385 5.915367 3.817365 47 H 2.673675 8.957277 7.720361 9.090156 8.141664 48 H 2.673387 8.041517 6.636473 8.266643 6.066284 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983307 4.821821 0.000000 39 H 3.133485 4.671951 2.394815 0.000000 40 H 4.961494 6.180997 6.006832 4.954202 0.000000 41 H 4.504948 6.274156 4.731747 2.501127 4.303173 42 H 6.195754 7.016006 4.496743 5.224988 4.233914 43 H 6.849217 5.674957 6.556643 8.261176 9.375915 44 H 7.091609 8.242634 3.648085 4.460347 6.723898 45 H 7.970127 6.712377 7.409507 9.223179 11.207077 46 H 5.513547 4.974396 4.242584 5.853906 9.416120 47 H 9.700372 8.515577 8.757380 10.637747 13.290281 48 H 7.821754 7.237641 6.324432 7.910295 11.839811 41 42 43 44 45 41 H 0.000000 42 H 5.989895 0.000000 43 H 10.432894 7.586904 0.000000 44 H 5.409523 4.166842 9.274815 0.000000 45 H 11.589661 9.337610 2.281326 10.236710 0.000000 46 H 8.334572 7.935308 4.777534 7.400804 4.298856 47 H 13.105011 11.246292 4.716264 11.429180 2.459479 48 H 10.351809 10.135915 6.332076 8.995635 4.963529 46 47 48 46 H 0.000000 47 H 4.962031 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865718 0.0628059 0.0601893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932479500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389881705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000004 -0.000003 Rot= 1.000000 0.000001 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 5 cycles NFock= 5 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 0.000000957 -0.000001714 -0.000001776 2 9 0.000000599 -0.000001226 0.000000961 3 9 -0.000000662 0.000000841 0.000002722 4 8 -0.000000454 0.000000501 0.000000172 5 7 0.000000724 -0.000001105 0.000002648 6 7 0.000000442 0.000000165 -0.000001414 7 7 -0.000000239 0.000000289 0.000002716 8 7 0.000000726 -0.000000013 0.000003911 9 7 -0.000000816 0.000001304 -0.000003448 10 6 0.000000262 -0.000000297 0.000000948 11 6 0.000000027 0.000000171 -0.000000694 12 6 0.000000783 -0.000000438 0.000001339 13 6 -0.000000205 0.000000340 0.000000562 14 6 -0.000000366 0.000000177 -0.000001418 15 6 0.000000503 -0.000000868 -0.000000348 16 6 -0.000000192 -0.000000581 0.000001816 17 6 -0.000000946 0.000001094 0.000001362 18 6 -0.000000126 -0.000001027 -0.000002100 19 6 0.000000449 -0.000000170 0.000002141 20 6 -0.000001156 0.000001286 0.000002150 21 6 0.000000700 -0.000001141 0.000002801 22 6 0.000001334 -0.000001567 -0.000001641 23 6 -0.000000387 0.000000899 0.000001745 24 6 0.000000567 -0.000000214 -0.000002045 25 6 -0.000001163 0.000000442 0.000003870 26 6 0.000001056 -0.000000749 -0.000002720 27 6 -0.000000394 0.000000860 -0.000002626 28 6 0.000000094 -0.000000544 -0.000002788 29 6 -0.000000582 0.000000873 -0.000001946 30 6 -0.000000176 0.000000723 -0.000003236 31 6 -0.000001029 0.000000618 -0.000002788 32 1 0.000000650 -0.000000689 -0.000000609 33 1 0.000000489 -0.000000736 0.000000982 34 1 0.000000833 -0.000001467 0.000000969 35 1 -0.000000680 0.000001146 -0.000001331 36 1 -0.000000530 0.000000863 -0.000000824 37 1 -0.000000263 0.000000459 -0.000002048 38 1 -0.000000647 0.000000923 0.000001378 39 1 -0.000001051 0.000001582 0.000001439 40 1 0.000000414 -0.000000696 0.000002023 41 1 -0.000001502 0.000002004 0.000002197 42 1 0.000000983 -0.000001331 0.000003018 43 1 0.000001649 -0.000002050 -0.000002257 44 1 -0.000000504 0.000000689 0.000004196 45 1 0.000001014 -0.000001471 -0.000003017 46 1 -0.000000554 0.000000935 -0.000001398 47 1 0.000000592 -0.000000762 -0.000003513 48 1 -0.000001223 0.000001675 -0.000002082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004196 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000634 RMS 0.000000152 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 138 213 DE= 2.59D-11 DEPred=-3.53D-11 R=-7.34D-01 Trust test=-7.34D-01 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.74033059D-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= 2.04935284D-03 Quartic linear search produced a step of -0.62507. Iteration 1 RMS(Cart)= 0.00005598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30551 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 -0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 R39 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 -0.00000 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-3.13994 D119 3.13429 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00456 D121 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.572455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633116 2.627138 2 9 0 -3.562617 -1.017887 1.751500 3 9 0 -6.953652 -0.906180 -1.480707 4 8 0 -0.769903 0.275562 -1.203625 5 7 0 -2.138749 1.986178 0.764000 6 7 0 1.556316 -1.068445 0.257635 7 7 0 -1.855259 2.696687 -0.349356 8 7 0 -3.726393 3.486123 0.631544 9 7 0 8.613573 0.928086 -1.745837 10 6 0 -1.497814 -0.216161 -0.101788 11 6 0 -0.873092 -1.582561 0.305070 12 6 0 -1.381776 0.793727 1.068046 13 6 0 -2.971743 -0.418639 -0.466323 14 6 0 -0.802277 -2.536242 -0.888872 15 6 0 0.489298 -1.406000 0.914281 16 6 0 -3.934333 -0.803306 0.467787 17 6 0 -3.417788 -0.208294 -1.772192 18 6 0 2.655891 -0.964235 1.077972 19 6 0 -5.274495 -0.973796 0.158911 20 6 0 -4.752355 -0.368206 -2.134181 21 6 0 -3.260881 2.458872 1.325306 22 6 0 2.411825 -1.233724 2.402342 23 6 0 -5.660370 -0.748565 -1.155951 24 6 0 3.943023 -0.572129 0.491623 25 6 0 -2.836153 3.584627 -0.383362 26 6 0 5.139553 -0.645118 1.221764 27 6 0 3.982850 -0.109164 -0.832844 28 6 0 6.342449 -0.258819 0.652502 29 6 0 5.180366 0.278294 -1.413948 30 6 0 6.367815 0.206429 -0.671254 31 6 0 7.605536 0.603993 -1.263519 32 1 0 -1.531103 -2.008901 1.069147 33 1 0 -0.331257 1.063732 1.198450 34 1 0 -1.765295 0.383510 2.000841 35 1 0 -0.133751 -2.135236 -1.652111 36 1 0 -1.794006 -2.674811 -1.327441 37 1 0 -0.424509 -3.511284 -0.570400 38 1 0 -0.985364 1.225228 -1.278092 39 1 0 -2.686363 0.082967 -2.517840 40 1 0 -5.988726 -1.269228 0.918740 41 1 0 -5.088817 -0.202967 -3.151953 42 1 0 -3.686959 2.035990 2.224022 43 1 0 3.095116 -1.209373 3.239906 44 1 0 -2.900662 4.328060 -1.165775 45 1 0 5.137211 -1.017646 2.241108 46 1 0 3.057378 -0.055807 -1.396106 47 1 0 7.264102 -0.319613 1.222222 48 1 0 5.204005 0.638205 -2.437601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545741 4.266734 6.301749 0.000000 5 N 4.998346 3.467991 6.048780 2.944740 0.000000 6 N 2.562173 5.332697 8.687216 3.058256 4.820854 7 N 5.869876 4.596382 6.344621 2.787403 1.350834 8 N 7.094535 4.644054 5.845437 4.734594 2.188148 9 N 9.345255 12.817089 15.677160 9.421752 11.091946 10 C 3.815812 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593750 2.916354 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826786 14 C 3.952738 4.110527 6.391149 2.829551 4.997042 15 C 1.749197 4.155669 7.834750 2.983080 4.293727 16 C 5.234938 1.353564 3.594927 3.737806 3.330629 17 C 6.233198 3.618401 3.615846 2.751123 3.589418 18 C 2.536747 6.255106 9.944523 4.298703 5.638447 19 C 6.554624 2.338549 2.347869 4.869163 4.354364 20 C 7.394289 4.115347 2.358422 4.140083 4.557797 21 C 5.883935 3.515756 5.730083 4.167409 1.340777 22 C 1.712540 6.013662 10.143842 5.040272 5.810307 23 C 7.505853 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623688 11.078773 5.079776 6.603565 25 C 7.016613 5.125283 6.190745 3.986493 2.087547 26 C 4.702805 8.726244 12.394238 6.453824 7.752867 27 C 4.966829 8.027371 10.984628 4.782694 6.664409 28 C 6.077177 9.994714 13.481690 7.369961 8.774005 29 C 6.285541 9.388285 12.191876 5.953986 7.824945 30 C 6.759533 10.294764 13.392334 7.157878 8.808467 31 C 8.184087 11.681116 14.638913 8.382091 10.048501 32 H 2.797450 2.361093 6.092765 3.311147 4.052531 33 H 3.241728 3.883386 7.410436 2.565850 2.075255 34 H 3.293172 2.292695 6.379932 3.357240 2.058589 35 H 4.400684 4.958846 6.931884 2.533333 5.181088 36 H 4.822418 3.918323 5.456509 3.125511 5.120332 37 H 3.893453 4.632058 7.088366 3.854929 5.911120 38 H 5.145227 4.566424 6.340695 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833089 40 H 6.972802 2.577337 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762141 5.369353 42 H 5.780645 3.092718 5.749145 4.832917 2.128638 43 H 2.449416 6.824766 11.106479 6.073580 6.613244 44 H 7.958333 6.125996 6.627457 4.578679 3.128731 45 H 4.435367 8.713593 12.651217 6.959351 8.009020 46 H 4.893291 7.393061 10.047438 3.846419 5.986276 47 H 6.780830 10.862115 14.484282 8.413335 9.692278 48 H 7.109438 9.856209 12.292656 6.110793 8.123012 6 7 8 9 10 6 N 0.000000 7 N 5.116981 0.000000 8 N 6.985049 2.255330 0.000000 9 N 7.602955 10.708621 12.824596 0.000000 10 C 3.191125 2.945122 4.383064 10.307878 0.000000 11 C 2.483664 4.439019 5.825759 10.025287 1.556553 12 C 3.571671 2.419601 3.596771 10.384748 1.549791 13 C 4.631379 3.311416 4.125770 11.733302 1.531780 14 C 3.005306 5.365015 6.865202 10.069468 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501062 4.152135 4.297588 12.858763 2.570171 17 C 5.440750 3.592335 4.418359 12.084937 2.544919 18 C 1.375819 5.982482 7.793493 6.859209 4.382318 19 C 6.832180 5.042019 4.744564 14.146507 3.860738 20 C 6.783099 4.579556 4.853626 13.434255 3.840023 21 C 6.065250 2.199277 1.324105 12.360335 3.507250 22 C 2.314948 6.420902 7.942947 7.768043 4.753039 23 C 7.360782 5.196078 4.986781 14.384178 4.326845 24 C 2.448970 6.709134 8.678072 5.391745 5.484665 25 C 6.430842 1.323535 1.353612 11.832572 4.039360 26 C 3.734748 7.909708 9.799006 4.832230 6.781625 27 C 2.827974 6.495389 8.631509 4.832498 5.530241 28 C 4.870163 8.771611 10.742747 3.509812 7.876578 29 C 4.212082 7.515451 9.685275 3.509885 6.823806 30 C 5.063464 8.597904 10.693302 2.592093 7.897530 31 C 6.457866 9.732508 11.845276 1.163531 9.213754 32 H 3.327937 4.925423 5.933472 10.929981 2.141521 33 H 2.999039 2.717505 4.209075 9.417919 2.165549 34 H 4.022441 3.298834 3.917536 11.047853 2.202771 35 H 2.764326 5.292281 7.051371 9.268678 2.819045 36 H 4.039497 5.460164 6.747507 11.021508 2.763135 37 H 3.252195 6.374544 7.830122 10.137879 3.497058 38 H 3.752270 1.945369 4.033806 9.614919 1.929741 39 H 5.198973 3.496368 4.752026 11.357762 2.709139 40 H 7.576610 5.867035 5.273898 15.005176 4.724269 41 H 7.518785 5.168988 5.457145 13.820707 4.711580 42 H 6.402822 3.227060 2.154165 12.972676 3.908189 43 H 3.358825 7.255779 8.682409 7.738199 5.766142 44 H 7.142339 2.102566 2.149661 12.019730 4.873397 45 H 4.093844 8.330751 10.071648 5.636196 7.082026 46 H 2.452240 5.727645 7.916829 5.653465 4.738221 47 H 5.836951 9.732969 11.645751 3.491018 8.861990 48 H 4.845884 7.644039 9.863179 3.491092 7.148450 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891948 3.854835 2.489371 0.000000 16 C 3.163054 3.070240 1.395389 3.827971 4.486771 17 C 3.560773 3.635429 1.395885 3.611163 4.890497 18 C 3.665164 4.403780 5.861124 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829125 20 C 4.740599 4.792197 2.440261 4.674857 6.151834 21 C 4.803706 2.523871 3.402000 5.991533 5.400928 22 C 3.912917 4.503589 6.154381 4.781118 2.437235 23 C 5.074265 5.062726 2.795202 5.183454 6.522002 24 C 4.924504 5.527324 6.982493 5.318024 3.578016 25 C 5.570222 3.465677 4.006421 6.469716 6.135867 26 C 6.153945 6.679943 8.288188 6.583045 4.722114 27 C 5.200569 5.762622 6.971117 5.365751 4.115718 28 C 7.344184 7.806675 9.382509 7.655690 5.970253 29 C 6.562176 7.034747 8.236539 6.632445 5.501238 30 C 7.522262 7.964059 9.362694 7.679832 6.298477 31 C 8.895428 9.286764 10.656460 8.982915 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088794 2.861094 4.219336 3.076711 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785983 3.728873 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623755 5.704730 3.426533 5.379603 7.006919 42 H 4.969320 2.862406 3.711428 6.238333 5.568110 43 H 4.949668 5.363949 7.153193 5.830700 3.498211 44 H 6.419491 4.448424 4.798483 7.183212 6.978389 45 H 6.339646 6.866901 8.569954 6.883344 4.849163 46 H 4.546820 5.147800 6.111173 4.615926 3.708900 47 H 8.285537 8.718629 10.374657 8.627666 6.868262 48 H 7.027457 7.462323 8.476184 6.967862 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751626 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439576 4.090585 6.840104 4.147087 4.710086 22 C 6.648420 7.243110 1.373371 8.011246 8.523769 23 C 2.370385 2.387639 8.613775 1.388702 1.387840 24 C 7.880784 7.709655 1.467740 9.232263 9.085484 25 C 4.602653 4.080857 7.279435 5.197961 4.728857 26 C 9.106532 9.076491 2.508205 10.473304 10.449349 27 C 8.053277 7.460674 2.478545 9.350380 8.835405 28 C 10.292853 10.057033 3.777479 11.649387 11.439940 29 C 9.369553 8.619359 3.758526 10.646395 9.979761 30 C 10.413992 9.856068 4.267157 11.731389 11.230696 31 C 11.753574 11.064910 5.695692 13.054039 12.426612 32 H 2.755106 3.856809 4.315359 3.989105 4.830078 33 H 4.123331 4.468718 3.612508 5.446813 5.718652 34 H 2.909212 4.161340 4.713277 4.189209 5.156163 35 H 4.551091 3.809518 4.075132 5.572791 4.968530 36 H 3.362495 2.986332 5.339819 4.149277 3.837067 37 H 4.553003 4.616684 4.323593 5.522056 5.572665 38 H 3.982394 2.866323 4.858346 5.029646 4.178772 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347710 4.591186 7.109608 3.980423 5.090104 43 H 7.567211 8.278962 2.219678 8.921795 9.548360 44 H 5.483422 4.605829 7.994877 5.958151 5.140184 45 H 9.245729 9.484178 2.740928 10.617960 10.833671 46 H 7.274398 6.487871 2.665988 8.525309 7.850750 47 H 11.234237 11.094218 4.655314 12.600595 12.476499 48 H 9.696827 8.688765 4.628169 10.915099 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711883 8.834997 0.000000 24 C 7.859912 2.536360 9.745296 0.000000 25 C 2.089800 7.649701 5.229690 8.000090 0.000000 26 C 8.956158 3.029971 11.059050 1.403609 9.169463 27 C 7.982735 3.768180 9.669795 1.403615 7.768200 28 C 10.003122 4.411596 12.148169 2.425137 10.004590 29 C 9.138549 4.951272 10.892317 2.425992 8.732612 30 C 10.088188 5.212571 12.075769 2.799652 9.808574 31 C 11.323498 6.617430 13.335114 4.228214 10.894390 32 H 4.797786 4.233792 4.856991 5.688928 5.924567 33 H 3.247338 3.775203 6.101400 4.630887 3.889929 34 H 2.645799 4.497219 5.139897 5.981294 4.132591 35 H 6.304743 4.871475 5.719489 4.864050 6.452095 36 H 5.961836 5.803192 4.323032 6.375247 6.415444 37 H 6.876152 4.697794 5.948927 5.370463 7.496864 38 H 3.671176 5.579690 5.076068 5.536369 3.129333 39 H 4.554642 7.206482 3.375042 7.309909 4.103664 40 H 4.637366 8.530627 2.164082 9.965341 5.932462 41 H 5.520198 9.390010 2.146713 9.746079 5.204369 42 H 1.080769 6.922283 4.803365 8.247431 3.149698 43 H 7.584221 1.081200 9.807877 2.945859 8.443368 44 H 3.135141 8.478645 5.778253 8.578744 1.081214 45 H 9.135251 2.738688 11.322551 2.164548 9.573050 46 H 7.324622 4.028950 8.748527 2.148133 7.000865 47 H 10.886040 5.076699 13.148448 3.409854 10.946969 48 H 9.440794 5.892829 11.027257 3.411061 8.805988 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512712 8.386274 33 H 5.731533 4.910535 6.825360 6.149758 7.007733 34 H 7.024383 6.427571 8.244156 7.740417 8.562647 35 H 6.187677 4.660748 7.125541 5.841377 6.979673 36 H 7.661094 6.340287 8.715451 7.574311 8.680291 37 H 6.510419 5.573878 7.606954 6.818145 7.743852 38 H 6.874743 5.163526 7.721815 6.239500 7.448184 39 H 8.704005 6.881463 9.575350 7.946203 9.241388 40 H 11.149885 10.190492 12.375366 11.514550 12.545507 41 H 11.133035 9.363878 12.047856 10.426331 11.729275 42 H 9.279019 8.530656 10.407923 9.744423 10.622071 43 H 2.927627 4.311127 4.259505 5.312229 5.292658 44 H 9.750790 8.196496 10.477628 9.042411 10.155642 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322580 3.301125 0.000000 34 H 9.925580 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501238 4.743044 4.520135 1.775669 37 H 9.049727 2.483912 4.905945 4.855761 1.774302 38 H 8.613345 4.033232 2.566554 3.473929 3.486812 39 H 10.381136 4.310105 4.507686 4.621382 3.490807 40 H 13.895150 4.521077 6.126002 4.662602 6.452905 41 H 12.859392 5.808306 6.570001 6.159630 5.525927 42 H 11.905210 4.726796 3.641130 2.544267 6.711842 43 H 6.626690 5.172364 4.590705 5.262713 5.934192 44 H 11.147127 6.857671 4.779879 5.184206 7.047447 45 H 4.583094 6.842696 5.943349 7.047379 6.647496 46 H 4.597680 5.562931 4.412248 5.915270 3.817442 47 H 2.673675 8.957274 7.720342 9.090139 8.141652 48 H 2.673386 8.041526 6.636344 8.266545 6.066350 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133478 4.671952 2.394814 0.000000 40 H 4.961519 6.181008 6.006831 4.954202 0.000000 41 H 4.504956 6.274165 4.731746 2.501128 4.303173 42 H 6.195790 7.016027 4.496749 5.225012 4.233953 43 H 6.849211 5.674945 6.556669 8.261191 9.375904 44 H 7.091617 8.242640 3.648088 4.460361 6.723911 45 H 7.970101 6.712343 7.409533 9.223190 11.207070 46 H 5.513603 4.974500 4.242492 5.853896 9.416098 47 H 9.700364 8.515574 8.757385 10.637757 13.290271 48 H 7.821809 7.237739 6.324345 7.910286 11.839787 41 42 43 44 45 41 H 0.000000 42 H 5.989928 0.000000 43 H 10.432904 7.586893 0.000000 44 H 5.409540 4.166842 9.274834 0.000000 45 H 11.589670 9.337610 2.281338 10.236739 0.000000 46 H 8.334575 7.935177 4.777525 7.400648 4.298856 47 H 13.105022 11.246253 4.716265 11.429166 2.459480 48 H 10.351814 10.135767 6.332064 8.995454 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934592373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391995585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3166 2866. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001218 -0.000001732 -0.000001369 2 9 0.000000779 -0.000001196 0.000000961 3 9 -0.000000718 0.000000871 0.000002666 4 8 -0.000000566 0.000000737 0.000000507 5 7 0.000000397 -0.000000551 0.000002285 6 7 0.000000365 -0.000000098 -0.000001399 7 7 -0.000000235 0.000000155 0.000002822 8 7 0.000000250 -0.000000359 0.000004024 9 7 -0.000000796 0.000001223 -0.000003394 10 6 -0.000000038 0.000000015 0.000000628 11 6 0.000000098 -0.000000191 -0.000000675 12 6 0.000000501 -0.000000610 0.000001227 13 6 -0.000000265 0.000000243 0.000001025 14 6 -0.000000391 0.000000495 -0.000001286 15 6 0.000000432 -0.000000661 -0.000000983 16 6 0.000000278 -0.000000378 0.000001400 17 6 -0.000000785 0.000001110 0.000001540 18 6 0.000000439 -0.000000738 -0.000001853 19 6 0.000000161 -0.000000183 0.000001938 20 6 -0.000000952 0.000001346 0.000001995 21 6 0.000000724 -0.000001055 0.000003121 22 6 0.000001185 -0.000001527 -0.000001978 23 6 -0.000000526 0.000000711 0.000002104 24 6 0.000000257 -0.000000292 -0.000002145 25 6 -0.000000258 0.000000229 0.000003662 26 6 0.000000527 -0.000000766 -0.000002804 27 6 -0.000000412 0.000000567 -0.000001895 28 6 0.000000268 -0.000000447 -0.000002898 29 6 -0.000000789 0.000000945 -0.000002248 30 6 -0.000000288 0.000000517 -0.000002863 31 6 -0.000000505 0.000000908 -0.000003141 32 1 0.000000550 -0.000000726 -0.000000574 33 1 0.000000553 -0.000000800 0.000000903 34 1 0.000000929 -0.000001365 0.000001071 35 1 -0.000000724 0.000001087 -0.000001312 36 1 -0.000000568 0.000000845 -0.000000873 37 1 -0.000000221 0.000000363 -0.000002068 38 1 -0.000000584 0.000000821 0.000001294 39 1 -0.000001159 0.000001603 0.000001358 40 1 0.000000437 -0.000000688 0.000002000 41 1 -0.000001473 0.000002003 0.000002247 42 1 0.000001003 -0.000001481 0.000003069 43 1 0.000001515 -0.000002101 -0.000002241 44 1 -0.000000581 0.000000737 0.000004206 45 1 0.000001072 -0.000001414 -0.000003048 46 1 -0.000000597 0.000000926 -0.000001435 47 1 0.000000616 -0.000000729 -0.000003551 48 1 -0.000001125 0.000001636 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004206 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000036 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -5.68D-11 DEPred=-4.57D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.16064494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02246 -0.00000 0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00000 -0.00000 -3.12116 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.526942D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633100 2.627139 2 9 0 -3.562618 -1.017901 1.751494 3 9 0 -6.953648 -0.906187 -1.480719 4 8 0 -0.769904 0.275576 -1.203617 5 7 0 -2.138760 1.986178 0.764012 6 7 0 1.556319 -1.068441 0.257634 7 7 0 -1.855269 2.696693 -0.349340 8 7 0 -3.726410 3.486117 0.631556 9 7 0 8.613583 0.928055 -1.745848 10 6 0 -1.497815 -0.216155 -0.101784 11 6 0 -0.873089 -1.582555 0.305068 12 6 0 -1.381784 0.793729 1.068055 13 6 0 -2.971742 -0.418637 -0.466324 14 6 0 -0.802272 -2.536231 -0.888877 15 6 0 0.489300 -1.405993 0.914280 16 6 0 -3.934333 -0.803314 0.467782 17 6 0 -3.417786 -0.208284 -1.772193 18 6 0 2.655893 -0.964228 1.077972 19 6 0 -5.274494 -0.973807 0.158903 20 6 0 -4.752351 -0.368200 -2.134185 21 6 0 -3.260896 2.458864 1.325315 22 6 0 2.411826 -1.233710 2.402343 23 6 0 -5.660368 -0.748569 -1.155959 24 6 0 3.943027 -0.572128 0.491622 25 6 0 -2.836166 3.584630 -0.383345 26 6 0 5.139553 -0.645096 1.221771 27 6 0 3.982859 -0.109192 -0.832855 28 6 0 6.342451 -0.258806 0.652506 29 6 0 5.180376 0.278258 -1.413962 30 6 0 6.367822 0.206414 -0.671261 31 6 0 7.605545 0.603969 -1.263528 32 1 0 -1.531099 -2.008900 1.069144 33 1 0 -0.331266 1.063736 1.198463 34 1 0 -1.765304 0.383506 2.000847 35 1 0 -0.133748 -2.135219 -1.652116 36 1 0 -1.794001 -2.674802 -1.327446 37 1 0 -0.424500 -3.511273 -0.570410 38 1 0 -0.985367 1.225242 -1.278080 39 1 0 -2.686360 0.082983 -2.517837 40 1 0 -5.988725 -1.269247 0.918728 41 1 0 -5.088812 -0.202955 -3.151957 42 1 0 -3.686977 2.035977 2.224027 43 1 0 3.095116 -1.209357 3.239907 44 1 0 -2.900675 4.328066 -1.165755 45 1 0 5.137207 -1.017600 2.241123 46 1 0 3.057389 -0.055851 -1.396123 47 1 0 7.264101 -0.319583 1.222233 48 1 0 5.204019 0.638146 -2.437623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545734 4.266734 6.301750 0.000000 5 N 4.998337 3.467994 6.048780 2.944740 0.000000 6 N 2.562173 5.332700 8.687217 3.058259 4.820864 7 N 5.869866 4.596385 6.344623 2.787403 1.350834 8 N 7.094527 4.644057 5.845435 4.734592 2.188148 9 N 9.345256 12.817099 15.677163 9.421760 11.091975 10 C 3.815808 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105567 6.373359 2.395710 3.814237 12 C 3.593741 2.916355 6.358587 2.409019 1.444781 13 C 4.998339 2.372123 4.137907 2.423557 2.826786 14 C 3.952743 4.110523 6.391146 2.829552 4.997042 15 C 1.749197 4.155669 7.834750 2.983078 4.293729 16 C 5.234937 1.353564 3.594928 3.737806 3.330630 17 C 6.233196 3.618401 3.615846 2.751124 3.589416 18 C 2.536747 6.255110 9.944524 4.298703 5.638454 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394288 4.115347 2.358422 4.140084 4.557796 21 C 5.883927 3.515759 5.730080 4.167408 1.340777 22 C 1.712540 6.013664 10.143842 5.040267 5.810305 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623693 11.078775 5.079778 6.603579 25 C 7.016603 5.125286 6.190745 3.986492 2.087547 26 C 4.702805 8.726247 12.394238 6.453822 7.752870 27 C 4.966829 8.027381 10.984631 4.782705 6.664442 28 C 6.077177 9.994718 13.481691 7.369962 8.774014 29 C 6.285542 9.388295 12.191879 5.953997 7.824981 30 C 6.759533 10.294772 13.392336 7.157885 8.808491 31 C 8.184088 11.681126 14.638916 8.382098 10.048528 32 H 2.797451 2.361091 6.092767 3.311147 4.052531 33 H 3.241716 3.883387 7.410436 2.565850 2.075255 34 H 3.293166 2.292696 6.379931 3.357240 2.058589 35 H 4.400688 4.958842 6.931879 2.533334 5.181088 36 H 4.822422 3.918316 5.456505 3.125514 5.120332 37 H 3.893461 4.632055 7.088365 3.854929 5.911120 38 H 5.145218 4.566425 6.340696 0.976644 2.465661 39 H 6.426911 4.495215 4.501535 2.331753 3.833086 40 H 6.972802 2.577337 2.611558 5.841825 5.044200 41 H 8.346996 5.199734 2.600997 4.762141 5.369350 42 H 5.780639 3.092720 5.749140 4.832916 2.128638 43 H 2.449416 6.824767 11.106479 6.073574 6.613241 44 H 7.958323 6.126000 6.627458 4.578679 3.128731 45 H 4.435366 8.713593 12.651218 6.959346 8.009010 46 H 4.893292 7.393074 10.047442 3.846437 5.986321 47 H 6.780830 10.862118 14.484282 8.413334 9.692280 48 H 7.109439 9.856223 12.292660 6.110808 8.123058 6 7 8 9 10 6 N 0.000000 7 N 5.116990 0.000000 8 N 6.985058 2.255330 0.000000 9 N 7.602954 10.708650 12.824631 0.000000 10 C 3.191129 2.945122 4.383063 10.307887 0.000000 11 C 2.483664 4.439019 5.825759 10.025287 1.556553 12 C 3.571681 2.419601 3.596770 10.384771 1.549791 13 C 4.631382 3.311417 4.125769 11.733308 1.531780 14 C 3.005302 5.365016 6.865200 10.069458 2.546771 15 C 1.297557 4.891398 6.464123 8.861604 2.529175 16 C 5.501065 4.152137 4.297589 12.858771 2.570171 17 C 5.440752 3.592334 4.418355 12.084941 2.544919 18 C 1.375819 5.982487 7.793500 6.859210 4.382320 19 C 6.832182 5.042022 4.744564 14.146513 3.860738 20 C 6.783101 4.579555 4.853621 13.434258 3.840023 21 C 6.065261 2.199277 1.324105 12.360367 3.507249 22 C 2.314947 6.420898 7.942946 7.768044 4.753037 23 C 7.360783 5.196079 4.986779 14.384182 4.326845 24 C 2.448969 6.709146 8.678087 5.391745 5.484670 25 C 6.430851 1.323535 1.353612 11.832606 4.039359 26 C 3.734749 7.909708 9.799009 4.832230 6.781626 27 C 2.827972 6.495423 8.631545 4.832498 5.530253 28 C 4.870163 8.771618 10.742757 3.509812 7.876582 29 C 4.212081 7.515488 9.685316 3.509885 6.823818 30 C 5.063463 8.597927 10.693330 2.592093 7.897538 31 C 6.457865 9.732535 11.845308 1.163531 9.213763 32 H 3.327937 4.925423 5.933472 10.929980 2.141522 33 H 2.999052 2.717504 4.209076 9.417946 2.165549 34 H 4.022452 3.298834 3.917536 11.047876 2.202771 35 H 2.764324 5.292281 7.051369 9.268669 2.819045 36 H 4.039495 5.460166 6.747505 11.021499 2.763135 37 H 3.252188 6.374545 7.830121 10.137861 3.497058 38 H 3.752275 1.945369 4.033805 9.614935 1.929741 39 H 5.198975 3.496366 4.752020 11.357766 2.709139 40 H 7.576612 5.867038 5.273900 15.005183 4.724269 41 H 7.518786 5.168987 5.457139 13.820708 4.711580 42 H 6.402832 3.227060 2.154165 12.972709 3.908187 43 H 3.358825 7.255772 8.682406 7.738202 5.766139 44 H 7.142347 2.102566 2.149661 12.019764 4.873397 45 H 4.093846 8.330738 10.071638 5.636196 7.082023 46 H 2.452237 5.727693 7.916878 5.653465 4.738238 47 H 5.836952 9.732968 11.645754 3.491018 8.861991 48 H 4.845881 7.644089 9.863233 3.491093 7.148465 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891951 3.854835 2.489372 0.000000 16 C 3.163053 3.070241 1.395389 3.827967 4.486771 17 C 3.560774 3.635428 1.395885 3.611163 4.890497 18 C 3.665164 4.403788 5.861126 4.277685 2.217223 19 C 4.445706 4.370804 2.449854 4.851781 5.829126 20 C 4.740600 4.792196 2.440261 4.674856 6.151834 21 C 4.803706 2.523870 3.401998 5.991532 5.400930 22 C 3.912917 4.503588 6.154380 4.781120 2.437235 23 C 5.074265 5.062726 2.795202 5.183451 6.522002 24 C 4.924504 5.527337 6.982496 5.318019 3.578016 25 C 5.570222 3.465677 4.006421 6.469715 6.135867 26 C 6.153946 6.679947 8.288188 6.583047 4.722115 27 C 5.200568 5.762649 6.971125 5.365737 4.115717 28 C 7.344184 7.806684 9.382511 7.655689 5.970254 29 C 6.562175 7.034775 8.236548 6.632430 5.501236 30 C 7.522262 7.964079 9.362700 7.679824 6.298477 31 C 8.895427 9.286785 10.656466 8.982906 7.708679 32 H 1.094787 2.806604 2.638570 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187910 2.617947 34 H 2.745379 1.088794 2.861094 4.219336 3.076715 35 H 2.163940 4.187560 3.522353 1.090994 2.739771 36 H 2.169375 4.235452 2.686799 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785984 3.728872 39 H 3.745766 3.881455 2.131143 3.614358 4.907270 40 H 5.161828 5.049957 3.426965 5.636664 6.479470 41 H 5.623756 5.704729 3.426533 5.379603 7.006919 42 H 4.969319 2.862406 3.711425 6.238331 5.568113 43 H 4.949667 5.363947 7.153192 5.830702 3.498211 44 H 6.419491 4.448424 4.798483 7.183212 6.978389 45 H 6.339649 6.866895 8.569953 6.883353 4.849165 46 H 4.546817 5.147836 6.111184 4.615903 3.708898 47 H 8.285539 8.718633 10.374657 8.627669 6.868263 48 H 7.027454 7.462358 8.476195 6.967841 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620371 6.751627 0.000000 19 C 1.385823 2.786130 7.983472 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439576 4.090581 6.840112 4.147087 4.710082 22 C 6.648420 7.243108 1.373371 8.011247 8.523768 23 C 2.370385 2.387640 8.613777 1.388702 1.387840 24 C 7.880787 7.709656 1.467740 9.232266 9.085485 25 C 4.602655 4.080855 7.279441 5.197963 4.728855 26 C 9.106533 9.076490 2.508205 10.473305 10.449349 27 C 8.053285 7.460678 2.478545 9.350387 8.835409 28 C 10.292856 10.057034 3.777479 11.649389 11.439941 29 C 9.369561 8.619364 3.758526 10.646402 9.979765 30 C 10.413998 9.856072 4.267157 11.731394 11.230698 31 C 11.753581 11.064914 5.695692 13.054045 12.426615 32 H 2.755106 3.856812 4.315359 3.989105 4.830080 33 H 4.123331 4.468718 3.612516 5.446813 5.718652 34 H 2.909212 4.161338 4.713287 4.189209 5.156161 35 H 4.551087 3.809515 4.075131 5.572786 4.968526 36 H 3.362489 2.986333 5.339818 4.149271 3.837066 37 H 4.553000 4.616685 4.323589 5.522053 5.572665 38 H 3.982395 2.866323 4.858347 5.029647 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651463 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347709 4.591181 7.109618 3.980421 5.090098 43 H 7.567212 8.278960 2.219678 8.921796 9.548358 44 H 5.483425 4.605827 7.994882 5.958153 5.140182 45 H 9.245729 9.484176 2.740928 10.617960 10.833670 46 H 7.274409 6.487878 2.665988 8.525317 7.850755 47 H 11.234238 11.094218 4.655314 12.600597 12.476499 48 H 9.696838 8.688772 4.628169 10.915107 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711880 8.834997 0.000000 24 C 7.859928 2.536360 9.745298 0.000000 25 C 2.089800 7.649697 5.229690 8.000103 0.000000 26 C 8.956162 3.029970 11.059051 1.403609 9.169464 27 C 7.982769 3.768182 9.669799 1.403615 7.768235 28 C 10.003133 4.411596 12.148171 2.425137 10.004598 29 C 9.138586 4.951273 10.892321 2.425993 8.732652 30 C 10.088214 5.212572 12.075772 2.799653 9.808600 31 C 11.323528 6.617431 13.335118 4.228214 10.894420 32 H 4.797785 4.233792 4.856992 5.688928 5.924567 33 H 3.247338 3.775200 6.101399 4.630902 3.889929 34 H 2.645799 4.497221 5.139896 5.981307 4.132591 35 H 6.304741 4.871478 5.719484 4.864047 6.452094 36 H 5.961833 5.803193 4.323028 6.375244 6.415444 37 H 6.876151 4.697796 5.948925 5.370454 7.496863 38 H 3.671175 5.579684 5.076069 5.536375 3.129332 39 H 4.554637 7.206480 3.375042 7.309910 4.103659 40 H 4.637367 8.530629 2.164082 9.965344 5.932465 41 H 5.520192 9.390009 2.146713 9.746079 5.204366 42 H 1.080769 6.922286 4.803360 8.247448 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443362 44 H 3.135141 8.478641 5.778254 8.578756 1.081214 45 H 9.135242 2.738686 11.322551 2.164548 9.573037 46 H 7.324668 4.028951 8.748533 2.148133 7.000915 47 H 10.886044 5.076698 13.148449 3.409854 10.946969 48 H 9.440843 5.892831 11.027263 3.411061 8.806043 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451564 1.428562 32 H 6.810350 6.134348 8.076460 7.512710 8.386273 33 H 5.731537 4.910569 6.825370 6.149792 7.007756 34 H 7.024389 6.427597 8.244166 7.740444 8.562667 35 H 6.187681 4.660732 7.125542 5.841361 6.979665 36 H 7.661096 6.340275 8.715451 7.574297 8.680284 37 H 6.510420 5.573854 7.606950 6.818120 7.743836 38 H 6.874741 5.163546 7.721818 6.239521 7.448196 39 H 8.704004 6.881467 9.575349 7.946207 9.241390 40 H 11.149887 10.190499 12.375369 11.514557 12.545513 41 H 11.133034 9.363880 12.047855 10.426333 11.729275 42 H 9.279025 8.530689 10.407935 9.744460 10.622098 43 H 2.927625 4.311130 4.259504 5.312232 5.292660 44 H 9.750790 8.196531 10.477635 9.042452 10.155668 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322605 3.301123 0.000000 34 H 9.925601 2.578086 1.778482 0.000000 35 H 8.218930 3.061666 4.289304 4.727588 0.000000 36 H 9.955194 2.501237 4.743045 4.520133 1.775669 37 H 9.049710 2.483912 4.905946 4.855761 1.774302 38 H 8.613360 4.033232 2.566554 3.473929 3.486812 39 H 10.381139 4.310108 4.507686 4.621381 3.490806 40 H 13.895156 4.521077 6.126002 4.662602 6.452899 41 H 12.859393 5.808308 6.570000 6.159629 5.525924 42 H 11.905240 4.726795 3.641130 2.544267 6.711840 43 H 6.626692 5.172364 4.590701 5.262714 5.934195 44 H 11.147158 6.857671 4.779879 5.184206 7.047446 45 H 4.583094 6.842698 5.943341 7.047375 6.647507 46 H 4.597680 5.562928 4.412294 5.915303 3.817415 47 H 2.673675 8.957275 7.720345 9.090144 8.141657 48 H 2.673387 8.041522 6.636387 8.266579 6.066327 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983299 4.821819 0.000000 39 H 3.133483 4.671955 2.394813 0.000000 40 H 4.961511 6.181004 6.006832 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501128 4.303173 42 H 6.195786 7.016025 4.496748 5.225006 4.233953 43 H 6.849212 5.674947 6.556662 8.261188 9.375906 44 H 7.091617 8.242640 3.648087 4.460357 6.723915 45 H 7.970110 6.712355 7.409524 9.223188 11.207070 46 H 5.513584 4.974464 4.242524 5.853903 9.416106 47 H 9.700367 8.515576 8.757384 10.637756 13.290273 48 H 7.821790 7.237706 6.324375 7.910292 11.839796 41 42 43 44 45 41 H 0.000000 42 H 5.989922 0.000000 43 H 10.432902 7.586895 0.000000 44 H 5.409537 4.166842 9.274827 0.000000 45 H 11.589669 9.337604 2.281333 10.236724 0.000000 46 H 8.334578 7.935220 4.777528 7.400698 4.298856 47 H 13.105021 11.246260 4.716264 11.429165 2.459480 48 H 10.351816 10.135814 6.332068 8.995512 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1930740473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388143726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001186 -0.000001721 -0.000001578 2 9 0.000000791 -0.000001201 0.000000995 3 9 -0.000000662 0.000000881 0.000002682 4 8 -0.000000571 0.000000682 0.000000487 5 7 0.000000325 -0.000000717 0.000002528 6 7 -0.000000030 -0.000000167 -0.000001414 7 7 -0.000000082 0.000000260 0.000002511 8 7 0.000000486 -0.000000498 0.000004019 9 7 -0.000000876 0.000001216 -0.000003356 10 6 0.000000085 -0.000000067 0.000000626 11 6 0.000000203 -0.000000130 -0.000000502 12 6 0.000000583 -0.000000736 0.000001194 13 6 -0.000000215 0.000000284 0.000001090 14 6 -0.000000362 0.000000514 -0.000001292 15 6 0.000000468 -0.000000624 -0.000001018 16 6 0.000000098 -0.000000386 0.000001399 17 6 -0.000000828 0.000001110 0.000001471 18 6 0.000000343 -0.000000758 -0.000001925 19 6 0.000000221 -0.000000158 0.000001905 20 6 -0.000001039 0.000001322 0.000002010 21 6 0.000000517 -0.000000838 0.000003082 22 6 0.000001164 -0.000001598 -0.000001686 23 6 -0.000000503 0.000000712 0.000002133 24 6 0.000000339 -0.000000266 -0.000002187 25 6 -0.000000536 0.000000330 0.000003796 26 6 0.000000847 -0.000000755 -0.000002722 27 6 -0.000000352 0.000000681 -0.000002172 28 6 0.000000295 -0.000000364 -0.000003168 29 6 -0.000000525 0.000000952 -0.000002091 30 6 -0.000000341 0.000000511 -0.000002840 31 6 -0.000000655 0.000000843 -0.000003066 32 1 0.000000570 -0.000000721 -0.000000606 33 1 0.000000544 -0.000000779 0.000000899 34 1 0.000000914 -0.000001352 0.000001067 35 1 -0.000000737 0.000001069 -0.000001311 36 1 -0.000000575 0.000000840 -0.000000885 37 1 -0.000000232 0.000000377 -0.000002072 38 1 -0.000000601 0.000000845 0.000001313 39 1 -0.000001122 0.000001607 0.000001338 40 1 0.000000446 -0.000000674 0.000001975 41 1 -0.000001465 0.000001998 0.000002245 42 1 0.000001047 -0.000001468 0.000003034 43 1 0.000001599 -0.000002090 -0.000002174 44 1 -0.000000536 0.000000677 0.000004223 45 1 0.000001034 -0.000001461 -0.000003008 46 1 -0.000000659 0.000000931 -0.000001415 47 1 0.000000557 -0.000000753 -0.000003566 48 1 -0.000001160 0.000001640 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001457 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 0.000000050 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= -1.82D-11 DEPred=-3.53D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.40264676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85307 0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01168 -0.00000 0.00000 0.00000 0.00000 -1.01167 D11 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0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.521785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633126 2.627137 2 9 0 -3.562616 -1.017883 1.751503 3 9 0 -6.953656 -0.906176 -1.480699 4 8 0 -0.769904 0.275552 -1.203631 5 7 0 -2.138742 1.986178 0.763992 6 7 0 1.556313 -1.068447 0.257636 7 7 0 -1.855252 2.696683 -0.349367 8 7 0 -3.726378 3.486132 0.631538 9 7 0 8.613566 0.928107 -1.745830 10 6 0 -1.497813 -0.216166 -0.101791 11 6 0 -0.873094 -1.582565 0.305071 12 6 0 -1.381772 0.793726 1.068040 13 6 0 -2.971744 -0.418642 -0.466323 14 6 0 -0.802280 -2.536249 -0.888869 15 6 0 0.489297 -1.406006 0.914281 16 6 0 -3.934333 -0.803305 0.467790 17 6 0 -3.417791 -0.208299 -1.772192 18 6 0 2.655889 -0.964239 1.077972 19 6 0 -5.274496 -0.973792 0.158917 20 6 0 -4.752358 -0.368209 -2.134178 21 6 0 -3.260869 2.458879 1.325301 22 6 0 2.411825 -1.233733 2.402342 23 6 0 -5.660373 -0.748563 -1.155946 24 6 0 3.943020 -0.572128 0.491624 25 6 0 -2.836141 3.584628 -0.383372 26 6 0 5.139553 -0.645129 1.221762 27 6 0 3.982845 -0.109148 -0.832837 28 6 0 6.342447 -0.258825 0.652501 29 6 0 5.180359 0.278315 -1.413940 30 6 0 6.367810 0.206440 -0.671250 31 6 0 7.605531 0.604009 -1.263513 32 1 0 -1.531105 -2.008903 1.069148 33 1 0 -0.331252 1.063727 1.198443 34 1 0 -1.765292 0.383512 2.000836 35 1 0 -0.133752 -2.135246 -1.652109 36 1 0 -1.794009 -2.674818 -1.327439 37 1 0 -0.424514 -3.511292 -0.570395 38 1 0 -0.985362 1.225219 -1.278100 39 1 0 -2.686365 0.082957 -2.517841 40 1 0 -5.988727 -1.269220 0.918747 41 1 0 -5.088822 -0.202972 -3.151950 42 1 0 -3.686946 2.036003 2.224019 43 1 0 3.095117 -1.209383 3.239905 44 1 0 -2.900649 4.328059 -1.165787 45 1 0 5.137212 -1.017670 2.241101 46 1 0 3.057371 -0.055783 -1.396097 47 1 0 7.264102 -0.319628 1.222218 48 1 0 5.203996 0.638238 -2.437589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545746 4.266735 6.301749 0.000000 5 N 4.998352 3.467993 6.048781 2.944741 0.000000 6 N 2.562173 5.332694 8.687216 3.058255 4.820846 7 N 5.869883 4.596384 6.344622 2.787404 1.350834 8 N 7.094541 4.644059 5.845446 4.734596 2.188148 9 N 9.345254 12.817083 15.677159 9.421748 11.091927 10 C 3.815816 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593756 2.916355 6.358587 2.409020 1.444781 13 C 4.998344 2.372123 4.137907 2.423556 2.826788 14 C 3.952735 4.110529 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255103 9.944522 4.298704 5.638442 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883940 3.515761 5.730088 4.167411 1.340777 22 C 1.712540 6.013661 10.143842 5.040276 5.810308 23 C 7.505853 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623684 11.078773 5.079775 6.603556 25 C 7.016619 5.125287 6.190749 3.986495 2.087547 26 C 4.702805 8.726242 12.394238 6.453825 7.752864 27 C 4.966829 8.027365 10.984627 4.782688 6.664389 28 C 6.077177 9.994711 13.481690 7.369961 8.773998 29 C 6.285541 9.388278 12.191875 5.953980 7.824923 30 C 6.759532 10.294759 13.392333 7.157875 8.808452 31 C 8.184086 11.681111 14.638912 8.382087 10.048483 32 H 2.797449 2.361094 6.092765 3.311147 4.052532 33 H 3.241734 3.883386 7.410436 2.565852 2.075255 34 H 3.293178 2.292695 6.379930 3.357240 2.058589 35 H 4.400681 4.958849 6.931890 2.533332 5.181088 36 H 4.822416 3.918327 5.456514 3.125508 5.120333 37 H 3.893448 4.632059 7.088369 3.854928 5.911120 38 H 5.145232 4.566425 6.340695 0.976644 2.465661 39 H 6.426915 4.495215 4.501535 2.331751 3.833089 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369353 42 H 5.780650 3.092725 5.749152 4.832919 2.128638 43 H 2.449417 6.824765 11.106479 6.073585 6.613246 44 H 7.958340 6.126000 6.627462 4.578681 3.128731 45 H 4.435367 8.713593 12.651218 6.959355 8.009023 46 H 4.893291 7.393053 10.047437 3.846409 5.986249 47 H 6.780830 10.862113 14.484282 8.413337 9.692274 48 H 7.109437 9.856202 12.292655 6.110784 8.122984 6 7 8 9 10 6 N 0.000000 7 N 5.116975 0.000000 8 N 6.985042 2.255330 0.000000 9 N 7.602955 10.708601 12.824570 0.000000 10 C 3.191122 2.945122 4.383067 10.307872 0.000000 11 C 2.483664 4.439019 5.825762 10.025287 1.556553 12 C 3.571664 2.419602 3.596771 10.384734 1.549791 13 C 4.631378 3.311417 4.125776 11.733298 1.531780 14 C 3.005308 5.365015 6.865206 10.069474 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152136 4.297595 12.858759 2.570172 17 C 5.440750 3.592336 4.418366 12.084935 2.544919 18 C 1.375819 5.982478 7.793486 6.859209 4.382316 19 C 6.832178 5.042020 4.744572 14.146504 3.860738 20 C 6.783100 4.579556 4.853634 13.434254 3.840023 21 C 6.065243 2.199277 1.324105 12.360312 3.507253 22 C 2.314948 6.420905 7.942947 7.768042 4.753040 23 C 7.360781 5.196078 4.986790 14.384177 4.326846 24 C 2.448970 6.709125 8.678060 5.391744 5.484662 25 C 6.430836 1.323535 1.353612 11.832548 4.039362 26 C 3.734748 7.909706 9.799000 4.832230 6.781624 27 C 2.827975 6.495368 8.631485 4.832498 5.530235 28 C 4.870162 8.771604 10.742736 3.509812 7.876577 29 C 4.212083 7.515427 9.685248 3.509885 6.823799 30 C 5.063464 8.597888 10.693281 2.592093 7.897526 31 C 6.457866 9.732490 11.845252 1.163531 9.213748 32 H 3.327937 4.925424 5.933476 10.929981 2.141521 33 H 2.999031 2.717506 4.209074 9.417904 2.165549 34 H 4.022436 3.298834 3.917536 11.047840 2.202771 35 H 2.764327 5.292281 7.051375 9.268683 2.819046 36 H 4.039498 5.460164 6.747513 11.021513 2.763134 37 H 3.252200 6.374544 7.830126 10.137890 3.497058 38 H 3.752266 1.945369 4.033808 9.614909 1.929741 39 H 5.198973 3.496368 4.752032 11.357761 2.709138 40 H 7.576609 5.867036 5.273906 15.005172 4.724270 41 H 7.518786 5.168988 5.457153 13.820707 4.711580 42 H 6.402815 3.227060 2.154165 12.972654 3.908192 43 H 3.358825 7.255782 8.682409 7.738198 5.766144 44 H 7.142333 2.102566 2.149661 12.019704 4.873399 45 H 4.093842 8.330756 10.071650 5.636196 7.082027 46 H 2.452242 5.727615 7.916799 5.653465 4.738212 47 H 5.836951 9.732966 11.645744 3.491018 8.861989 48 H 4.845885 7.644008 9.863144 3.491092 7.148441 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489371 0.000000 16 C 3.163054 3.070240 1.395389 3.827973 4.486770 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403776 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829125 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400927 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527316 6.982491 5.318026 3.578016 25 C 5.570224 3.465678 4.006425 6.469719 6.135867 26 C 6.153944 6.679940 8.288187 6.583044 4.722114 27 C 5.200570 5.762606 6.971113 5.365760 4.115719 28 C 7.344183 7.806670 9.382508 7.655691 5.970253 29 C 6.562177 7.034731 8.236535 6.632454 5.501238 30 C 7.522262 7.964048 9.362691 7.679837 6.298477 31 C 8.895428 9.286751 10.656456 8.982920 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187908 2.617944 34 H 2.745377 1.088793 2.861093 4.219335 3.076709 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907270 40 H 5.161830 5.049957 3.426965 5.636672 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006921 42 H 4.969323 2.862407 3.711434 6.238338 5.568110 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419493 4.448425 4.798487 7.183215 6.978389 45 H 6.339644 6.866904 8.569955 6.883338 4.849161 46 H 4.546822 5.147778 6.111167 4.615939 3.708902 47 H 8.285537 8.718627 10.374657 8.627665 6.868262 48 H 7.027458 7.462302 8.476179 6.967873 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439582 4.090590 6.840097 4.147093 4.710092 22 C 6.648419 7.243111 1.373371 8.011246 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602657 4.080862 7.279431 5.197966 4.728862 26 C 9.106530 9.076492 2.508205 10.473303 10.449350 27 C 8.053272 7.460672 2.478545 9.350377 8.835405 28 C 10.292851 10.057034 3.777479 11.649385 11.439941 29 C 9.369548 8.619357 3.758526 10.646392 9.979760 30 C 10.413989 9.856067 4.267157 11.731386 11.230696 31 C 11.753570 11.064909 5.695692 13.054036 12.426612 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468719 3.612502 5.446813 5.718653 34 H 2.909210 4.161338 4.713273 4.189207 5.156161 35 H 4.551094 3.809522 4.075132 5.572795 4.968535 36 H 3.362499 2.986333 5.339820 4.149281 3.837070 37 H 4.553005 4.616685 4.323595 5.522058 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347717 4.591192 7.109602 3.980430 5.090110 43 H 7.567211 8.278964 2.219678 8.921794 9.548361 44 H 5.483427 4.605834 7.994873 5.958155 5.140189 45 H 9.245729 9.484179 2.740928 10.617960 10.833672 46 H 7.274393 6.487867 2.665989 8.525305 7.850748 47 H 11.234235 11.094219 4.655315 12.600594 12.476500 48 H 9.696821 8.688762 4.628170 10.915095 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711888 8.834997 0.000000 24 C 7.859901 2.536360 9.745296 0.000000 25 C 2.089800 7.649703 5.229694 8.000080 0.000000 26 C 8.956152 3.029971 11.059050 1.403609 9.169459 27 C 7.982713 3.768180 9.669793 1.403615 7.768177 28 C 10.003112 4.411596 12.148169 2.425137 10.004581 29 C 9.138524 4.951271 10.892315 2.425992 8.732586 30 C 10.088169 5.212570 12.075767 2.799652 9.808555 31 C 11.323477 6.617429 13.335113 4.228213 10.894368 32 H 4.797789 4.233791 4.856990 5.688929 5.924570 33 H 3.247337 3.775204 6.101400 4.630877 3.889929 34 H 2.645798 4.497220 5.139895 5.981287 4.132591 35 H 6.304746 4.871474 5.719494 4.864052 6.452098 36 H 5.961841 5.803191 4.323036 6.375249 6.415447 37 H 6.876155 4.697792 5.948929 5.370468 7.496866 38 H 3.671177 5.579694 5.076068 5.536365 3.129334 39 H 4.554646 7.206484 3.375042 7.309909 4.103668 40 H 4.637372 8.530626 2.164082 9.965339 5.932466 41 H 5.520203 9.390012 2.146713 9.746080 5.204374 42 H 1.080769 6.922282 4.803372 8.247420 3.149698 43 H 7.584221 1.081200 9.807877 2.945858 8.443370 44 H 3.135141 8.478647 5.778258 8.578733 1.081214 45 H 9.135252 2.738689 11.322552 2.164548 9.573054 46 H 7.324594 4.028949 8.748524 2.148134 7.000835 47 H 10.886034 5.076699 13.148448 3.409854 10.946965 48 H 9.440763 5.892829 11.027255 3.411061 8.805954 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134351 8.076459 7.512713 8.386274 33 H 5.731530 4.910516 6.825354 6.149738 7.007719 34 H 7.024381 6.427557 8.244151 7.740402 8.562636 35 H 6.187675 4.660756 7.125541 5.841385 6.979677 36 H 7.661092 6.340294 8.715451 7.574318 8.680295 37 H 6.510419 5.573892 7.606956 6.818160 7.743860 38 H 6.874743 5.163514 7.721813 6.239487 7.448176 39 H 8.704006 6.881461 9.575350 7.946201 9.241387 40 H 11.149884 10.190488 12.375364 11.514547 12.545504 41 H 11.133036 9.363878 12.047857 10.426332 11.729276 42 H 9.279013 8.530635 10.407913 9.744400 10.622053 43 H 2.927628 4.311126 4.259504 5.312227 5.292656 44 H 9.750786 8.196472 10.477619 9.042384 10.155622 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322565 3.301125 0.000000 34 H 9.925568 2.578087 1.778482 0.000000 35 H 8.218943 3.061666 4.289299 4.727586 0.000000 36 H 9.955206 2.501238 4.743043 4.520135 1.775669 37 H 9.049737 2.483911 4.905944 4.855760 1.774303 38 H 8.613336 4.033232 2.566556 3.473929 3.486811 39 H 10.381135 4.310104 4.507687 4.621380 3.490810 40 H 13.895146 4.521077 6.126002 4.662600 6.452909 41 H 12.859393 5.808305 6.570002 6.159628 5.525932 42 H 11.905189 4.726801 3.641128 2.544267 6.711847 43 H 6.626688 5.172364 4.590708 5.262715 5.934190 44 H 11.147104 6.857673 4.779880 5.184206 7.047450 45 H 4.583095 6.842694 5.943353 7.047382 6.647489 46 H 4.597680 5.562933 4.412222 5.915252 3.817456 47 H 2.673675 8.957273 7.720339 9.090137 8.141649 48 H 2.673386 8.041527 6.636320 8.266527 6.066362 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821818 0.000000 39 H 3.133477 4.671953 2.394813 0.000000 40 H 4.961524 6.181010 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195797 7.016031 4.496751 5.225016 4.233961 43 H 6.849210 5.674942 6.556673 8.261193 9.375903 44 H 7.091620 8.242643 3.648090 4.460366 6.723916 45 H 7.970096 6.712336 7.409537 9.223191 11.207069 46 H 5.513614 4.974520 4.242473 5.853893 9.416093 47 H 9.700362 8.515573 8.757385 10.637758 13.290270 48 H 7.821819 7.237758 6.324328 7.910283 11.839782 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432906 7.586892 0.000000 44 H 5.409546 4.166841 9.274836 0.000000 45 H 11.589671 9.337611 2.281341 10.236743 0.000000 46 H 8.334575 7.935151 4.777523 7.400616 4.298857 47 H 13.105024 11.246246 4.716265 11.429161 2.459481 48 H 10.351814 10.135739 6.332062 8.995418 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934174883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391578358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3345 2805. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001298 -0.000001736 -0.000001244 2 9 0.000000869 -0.000001195 0.000001044 3 9 -0.000000684 0.000000882 0.000002667 4 8 -0.000000568 0.000000843 0.000000617 5 7 0.000000312 -0.000000404 0.000002196 6 7 0.000000405 -0.000000130 -0.000001430 7 7 -0.000000222 0.000000121 0.000002808 8 7 0.000000080 -0.000000429 0.000004103 9 7 -0.000000685 0.000001244 -0.000003430 10 6 -0.000000119 0.000000105 0.000000548 11 6 0.000000082 -0.000000260 -0.000000694 12 6 0.000000410 -0.000000672 0.000001175 13 6 -0.000000224 0.000000246 0.000001153 14 6 -0.000000387 0.000000561 -0.000001261 15 6 0.000000433 -0.000000617 -0.000001119 16 6 0.000000338 -0.000000349 0.000001249 17 6 -0.000000780 0.000001112 0.000001545 18 6 0.000000569 -0.000000671 -0.000001803 19 6 0.000000034 -0.000000185 0.000001832 20 6 -0.000000932 0.000001345 0.000001989 21 6 0.000000746 -0.000001031 0.000003195 22 6 0.000001137 -0.000001522 -0.000002062 23 6 -0.000000539 0.000000676 0.000002188 24 6 0.000000207 -0.000000322 -0.000002162 25 6 0.000000016 0.000000135 0.000003589 26 6 0.000000415 -0.000000761 -0.000002842 27 6 -0.000000383 0.000000506 -0.000001719 28 6 0.000000335 -0.000000336 -0.000003172 29 6 -0.000000591 0.000000961 -0.000002212 30 6 -0.000000170 0.000000514 -0.000002851 31 6 -0.000000874 0.000000815 -0.000002994 32 1 0.000000501 -0.000000743 -0.000000552 33 1 0.000000570 -0.000000820 0.000000869 34 1 0.000000959 -0.000001354 0.000001130 35 1 -0.000000738 0.000001067 -0.000001303 36 1 -0.000000581 0.000000838 -0.000000888 37 1 -0.000000210 0.000000338 -0.000002071 38 1 -0.000000577 0.000000779 0.000001282 39 1 -0.000001201 0.000001610 0.000001336 40 1 0.000000447 -0.000000684 0.000001986 41 1 -0.000001454 0.000002001 0.000002278 42 1 0.000001008 -0.000001525 0.000003088 43 1 0.000001472 -0.000002113 -0.000002243 44 1 -0.000000602 0.000000762 0.000004196 45 1 0.000001070 -0.000001397 -0.000003039 46 1 -0.000000635 0.000000916 -0.000001443 47 1 0.000000572 -0.000000725 -0.000003557 48 1 -0.000001128 0.000001607 -0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004196 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000049 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 4.73D-11 DEPred=-8.52D-12 R=-5.55D+00 Trust test=-5.55D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.72625663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.817028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633092 2.627138 2 9 0 -3.562619 -1.017910 1.751490 3 9 0 -6.953646 -0.906188 -1.480727 4 8 0 -0.769903 0.275585 -1.203612 5 7 0 -2.138766 1.986177 0.764021 6 7 0 1.556321 -1.068440 0.257633 7 7 0 -1.855275 2.696696 -0.349329 8 7 0 -3.726420 3.486112 0.631566 9 7 0 8.613588 0.928037 -1.745855 10 6 0 -1.497816 -0.216152 -0.101782 11 6 0 -0.873088 -1.582552 0.305067 12 6 0 -1.381788 0.793728 1.068060 13 6 0 -2.971742 -0.418635 -0.466325 14 6 0 -0.802269 -2.536224 -0.888881 15 6 0 0.489302 -1.405989 0.914279 16 6 0 -3.934333 -0.803318 0.467778 17 6 0 -3.417785 -0.208277 -1.772193 18 6 0 2.655895 -0.964224 1.077971 19 6 0 -5.274493 -0.973813 0.158897 20 6 0 -4.752349 -0.368193 -2.134187 21 6 0 -3.260905 2.458859 1.325323 22 6 0 2.411825 -1.233703 2.402343 23 6 0 -5.660366 -0.748569 -1.155964 24 6 0 3.943029 -0.572128 0.491620 25 6 0 -2.836173 3.584630 -0.383333 26 6 0 5.139552 -0.645076 1.221776 27 6 0 3.982865 -0.109216 -0.832864 28 6 0 6.342450 -0.258790 0.652510 29 6 0 5.180383 0.278229 -1.413973 30 6 0 6.367826 0.206405 -0.671265 31 6 0 7.605549 0.603955 -1.263533 32 1 0 -1.531097 -2.008900 1.069141 33 1 0 -0.331271 1.063737 1.198471 34 1 0 -1.765309 0.383502 2.000851 35 1 0 -0.133746 -2.135210 -1.652119 36 1 0 -1.793998 -2.674796 -1.327451 37 1 0 -0.424495 -3.511267 -0.570417 38 1 0 -0.985368 1.225250 -1.278072 39 1 0 -2.686359 0.082996 -2.517835 40 1 0 -5.988724 -1.269258 0.918720 41 1 0 -5.088809 -0.202945 -3.151959 42 1 0 -3.686986 2.035967 2.224033 43 1 0 3.095115 -1.209348 3.239908 44 1 0 -2.900683 4.328069 -1.165741 45 1 0 5.137203 -1.017560 2.241136 46 1 0 3.057398 -0.055890 -1.396138 47 1 0 7.264098 -0.319552 1.222243 48 1 0 5.204029 0.638098 -2.437640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545729 4.266734 6.301750 0.000000 5 N 4.998331 3.467995 6.048779 2.944740 0.000000 6 N 2.562173 5.332702 8.687217 3.058260 4.820870 7 N 5.869858 4.596386 6.344622 2.787403 1.350834 8 N 7.094521 4.644058 5.845432 4.734591 2.188148 9 N 9.345256 12.817104 15.677163 9.421764 11.091991 10 C 3.815804 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395710 3.814237 12 C 3.593735 2.916356 6.358587 2.409018 1.444781 13 C 4.998338 2.372123 4.137907 2.423557 2.826786 14 C 3.952746 4.110520 6.391145 2.829553 4.997042 15 C 1.749197 4.155670 7.834751 2.983077 4.293730 16 C 5.234936 1.353564 3.594927 3.737806 3.330631 17 C 6.233195 3.618400 3.615846 2.751124 3.589414 18 C 2.536747 6.255112 9.944524 4.298702 5.638458 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394287 4.115346 2.358422 4.140084 4.557794 21 C 5.883921 3.515760 5.730078 4.167408 1.340777 22 C 1.712540 6.013665 10.143843 5.040263 5.810302 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623696 11.078775 5.079779 6.603587 25 C 7.016596 5.125287 6.190743 3.986491 2.087546 26 C 4.702805 8.726247 12.394238 6.453820 7.752868 27 C 4.966830 8.027387 10.984633 4.782712 6.664465 28 C 6.077177 9.994719 13.481691 7.369960 8.774016 29 C 6.285543 9.388302 12.191881 5.954004 7.825004 30 C 6.759534 10.294776 13.392337 7.157887 8.808504 31 C 8.184088 11.681130 14.638916 8.382101 10.048542 32 H 2.797452 2.361089 6.092768 3.311147 4.052531 33 H 3.241708 3.883387 7.410435 2.565850 2.075255 34 H 3.293161 2.292697 6.379931 3.357240 2.058589 35 H 4.400691 4.958839 6.931876 2.533335 5.181088 36 H 4.822424 3.918312 5.456504 3.125516 5.120331 37 H 3.893466 4.632051 7.088364 3.854930 5.911120 38 H 5.145212 4.566425 6.340697 0.976644 2.465660 39 H 6.426909 4.495215 4.501535 2.331754 3.833084 40 H 6.972802 2.577338 2.611558 5.841825 5.044201 41 H 8.346995 5.199734 2.600997 4.762142 5.369348 42 H 5.780635 3.092722 5.749138 4.832915 2.128638 43 H 2.449415 6.824768 11.106479 6.073570 6.613238 44 H 7.958316 6.126001 6.627456 4.578678 3.128731 45 H 4.435366 8.713591 12.651217 6.959340 8.008998 46 H 4.893293 7.393083 10.047445 3.846450 5.986355 47 H 6.780829 10.862118 14.484281 8.413330 9.692276 48 H 7.109440 9.856231 12.292663 6.110819 8.123090 6 7 8 9 10 6 N 0.000000 7 N 5.116995 0.000000 8 N 6.985064 2.255330 0.000000 9 N 7.602954 10.708666 12.824651 0.000000 10 C 3.191132 2.945122 4.383062 10.307892 0.000000 11 C 2.483664 4.439019 5.825758 10.025286 1.556554 12 C 3.571687 2.419601 3.596770 10.384783 1.549791 13 C 4.631383 3.311416 4.125767 11.733311 1.531780 14 C 3.005300 5.365016 6.865199 10.069452 2.546772 15 C 1.297557 4.891398 6.464123 8.861604 2.529175 16 C 5.501066 4.152138 4.297589 12.858775 2.570171 17 C 5.440753 3.592332 4.418351 12.084942 2.544919 18 C 1.375819 5.982489 7.793504 6.859210 4.382321 19 C 6.832183 5.042022 4.744563 14.146516 3.860738 20 C 6.783101 4.579554 4.853617 13.434258 3.840023 21 C 6.065266 2.199277 1.324105 12.360385 3.507249 22 C 2.314947 6.420894 7.942944 7.768045 4.753035 23 C 7.360784 5.196079 4.986776 14.384184 4.326845 24 C 2.448969 6.709153 8.678095 5.391745 5.484673 25 C 6.430856 1.323535 1.353612 11.832624 4.039359 26 C 3.734750 7.909704 9.799006 4.832229 6.781625 27 C 2.827970 6.495447 8.631571 4.832498 5.530261 28 C 4.870164 8.771618 10.742759 3.509812 7.876582 29 C 4.212079 7.515513 9.685343 3.509885 6.823826 30 C 5.063463 8.597940 10.693345 2.592093 7.897543 31 C 6.457865 9.732550 11.845326 1.163531 9.213767 32 H 3.327936 4.925423 5.933471 10.929979 2.141522 33 H 2.999060 2.717504 4.209076 9.417960 2.165549 34 H 4.022458 3.298834 3.917536 11.047888 2.202771 35 H 2.764322 5.292281 7.051368 9.268663 2.819045 36 H 4.039493 5.460166 6.747503 11.021493 2.763136 37 H 3.252184 6.374544 7.830120 10.137851 3.497058 38 H 3.752277 1.945368 4.033805 9.614942 1.929741 39 H 5.198976 3.496363 4.752016 11.357766 2.709139 40 H 7.576613 5.867039 5.273900 15.005186 4.724269 41 H 7.518786 5.168984 5.457134 13.820707 4.711580 42 H 6.402838 3.227060 2.154165 12.972727 3.908187 43 H 3.358825 7.255767 8.682403 7.738203 5.766137 44 H 7.142352 2.102566 2.149661 12.019784 4.873396 45 H 4.093849 8.330724 10.071623 5.636195 7.082019 46 H 2.452233 5.727730 7.916915 5.653465 4.738250 47 H 5.836953 9.732962 11.645748 3.491017 8.861990 48 H 4.845879 7.644125 9.863272 3.491092 7.148475 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905643 3.060940 0.000000 15 C 1.502804 2.891951 3.854836 2.489372 0.000000 16 C 3.163052 3.070241 1.395389 3.827965 4.486771 17 C 3.560775 3.635427 1.395885 3.611163 4.890498 18 C 3.665164 4.403791 5.861127 4.277685 2.217223 19 C 4.445705 4.370804 2.449854 4.851779 5.829126 20 C 4.740600 4.792195 2.440261 4.674856 6.151835 21 C 4.803706 2.523870 3.401997 5.991531 5.400931 22 C 3.912917 4.503587 6.154379 4.781121 2.437235 23 C 5.074265 5.062725 2.795202 5.183450 6.522003 24 C 4.924504 5.527343 6.982498 5.318017 3.578016 25 C 5.570222 3.465677 4.006420 6.469714 6.135867 26 C 6.153947 6.679946 8.288188 6.583051 4.722116 27 C 5.200566 5.762667 6.971130 5.365726 4.115716 28 C 7.344185 7.806686 9.382511 7.655691 5.970254 29 C 6.562173 7.034794 8.236553 6.632420 5.501236 30 C 7.522262 7.964089 9.362703 7.679819 6.298477 31 C 8.895426 9.286796 10.656469 8.982900 7.708678 32 H 1.094787 2.806603 2.638571 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187911 2.617948 34 H 2.745379 1.088794 2.861094 4.219336 3.076717 35 H 2.163940 4.187561 3.522352 1.090994 2.739772 36 H 2.169375 4.235452 2.686798 1.093193 3.442191 37 H 2.165098 4.704678 4.007951 1.093088 2.733412 38 H 3.225320 2.418201 2.703142 3.785985 3.728870 39 H 3.745767 3.881454 2.131143 3.614360 4.907270 40 H 5.161827 5.049958 3.426965 5.636661 6.479470 41 H 5.623757 5.704728 3.426533 5.379604 7.006920 42 H 4.969319 2.862406 3.711424 6.238330 5.568114 43 H 4.949667 5.363944 7.153191 5.830703 3.498211 44 H 6.419490 4.448424 4.798482 7.183211 6.978389 45 H 6.339652 6.866886 8.569950 6.883363 4.849167 46 H 4.546814 5.147864 6.111192 4.615885 3.708896 47 H 8.285540 8.718630 10.374656 8.627673 6.868264 48 H 7.027452 7.462382 8.476202 6.967826 6.135333 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620372 6.751627 0.000000 19 C 1.385823 2.786129 7.983473 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439576 4.090578 6.840116 4.147086 4.710079 22 C 6.648421 7.243107 1.373371 8.011247 8.523767 23 C 2.370385 2.387640 8.613777 1.388701 1.387840 24 C 7.880789 7.709657 1.467740 9.232268 9.085486 25 C 4.602655 4.080851 7.279444 5.197963 4.728851 26 C 9.106533 9.076490 2.508205 10.473305 10.449348 27 C 8.053290 7.460682 2.478545 9.350391 8.835411 28 C 10.292857 10.057033 3.777479 11.649390 11.439940 29 C 9.369567 8.619368 3.758526 10.646406 9.979767 30 C 10.414002 9.856073 4.267157 11.731397 11.230699 31 C 11.753584 11.064915 5.695692 13.054047 12.426615 32 H 2.755106 3.856813 4.315359 3.989106 4.830082 33 H 4.123331 4.468717 3.612521 5.446813 5.718651 34 H 2.909212 4.161338 4.713291 4.189209 5.156161 35 H 4.551084 3.809514 4.075131 5.572783 4.968524 36 H 3.362486 2.986335 5.339818 4.149267 3.837067 37 H 4.552998 4.616686 4.323588 5.522051 5.572666 38 H 3.982396 2.866323 4.858346 5.029647 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651465 1.083857 3.414789 41 H 3.846526 2.167050 8.857329 3.404479 1.084606 42 H 3.347708 4.591179 7.109623 3.980420 5.090095 43 H 7.567212 8.278958 2.219678 8.921796 9.548357 44 H 5.483425 4.605824 7.994884 5.958153 5.140179 45 H 9.245727 9.484175 2.740929 10.617959 10.833669 46 H 7.274416 6.487883 2.665988 8.525322 7.850758 47 H 11.234238 11.094216 4.655314 12.600596 12.476497 48 H 9.696845 8.688777 4.628169 10.915113 10.011702 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711878 8.834997 0.000000 24 C 7.859936 2.536360 9.745299 0.000000 25 C 2.089800 7.649694 5.229688 8.000110 0.000000 26 C 8.956160 3.029969 11.059050 1.403609 9.169460 27 C 7.982793 3.768183 9.669802 1.403615 7.768260 28 C 10.003135 4.411596 12.148171 2.425137 10.004598 29 C 9.138612 4.951274 10.892324 2.425993 8.732679 30 C 10.088229 5.212572 12.075773 2.799653 9.808614 31 C 11.323545 6.617431 13.335119 4.228214 10.894437 32 H 4.797784 4.233792 4.856994 5.688928 5.924567 33 H 3.247339 3.775197 6.101399 4.630911 3.889929 34 H 2.645799 4.497221 5.139896 5.981315 4.132591 35 H 6.304740 4.871479 5.719482 4.864045 6.452093 36 H 5.961832 5.803194 4.323027 6.375242 6.415443 37 H 6.876151 4.697799 5.948925 5.370449 7.496862 38 H 3.671175 5.579680 5.076069 5.536377 3.129331 39 H 4.554634 7.206478 3.375042 7.309910 4.103655 40 H 4.637368 8.530629 2.164082 9.965346 5.932466 41 H 5.520189 9.390008 2.146713 9.746079 5.204361 42 H 1.080769 6.922285 4.803358 8.247456 3.149698 43 H 7.584218 1.081200 9.807877 2.945860 8.443358 44 H 3.135141 8.478637 5.778252 8.578763 1.081214 45 H 9.135229 2.738684 11.322550 2.164548 9.573021 46 H 7.324702 4.028953 8.748536 2.148133 7.000953 47 H 10.886040 5.076697 13.148448 3.409854 10.946963 48 H 9.440877 5.892833 11.027267 3.411061 8.806082 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428561 32 H 6.810351 6.134347 8.076461 7.512708 8.386273 33 H 5.731535 4.910592 6.825372 6.149815 7.007769 34 H 7.024389 6.427614 8.244169 7.740461 8.562677 35 H 6.187685 4.660721 7.125544 5.841350 6.979661 36 H 7.661099 6.340266 8.715453 7.574288 8.680280 37 H 6.510425 5.573837 7.606951 6.818103 7.743828 38 H 6.874737 5.163560 7.721816 6.239535 7.448202 39 H 8.704003 6.881469 9.575348 7.946210 9.241391 40 H 11.149888 10.190503 12.375370 11.514562 12.545516 41 H 11.133033 9.363881 12.047854 10.426333 11.729275 42 H 9.279024 8.530712 10.407938 9.744484 10.622113 43 H 2.927624 4.311133 4.259504 5.312235 5.292661 44 H 9.750785 8.196557 10.477635 9.042481 10.155682 45 H 1.085285 3.406914 2.133561 3.878242 3.390369 46 H 3.396466 1.084717 3.876815 2.149190 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.322619 3.301123 0.000000 34 H 9.925613 2.578086 1.778482 0.000000 35 H 8.218924 3.061666 4.289306 4.727589 0.000000 36 H 9.955189 2.501237 4.743046 4.520133 1.775669 37 H 9.049700 2.483913 4.905947 4.855761 1.774302 38 H 8.613366 4.033232 2.566553 3.473929 3.486813 39 H 10.381139 4.310110 4.507685 4.621380 3.490807 40 H 13.895159 4.521077 6.126002 4.662602 6.452896 41 H 12.859392 5.808310 6.569999 6.159628 5.525922 42 H 11.905256 4.726794 3.641130 2.544267 6.711839 43 H 6.626694 5.172364 4.590697 5.262713 5.934196 44 H 11.147175 6.857671 4.779879 5.184206 7.047445 45 H 4.583094 6.842701 5.943329 7.047367 6.647517 46 H 4.597680 5.562925 4.412328 5.915328 3.817394 47 H 2.673674 8.957276 7.720342 9.090143 8.141662 48 H 2.673386 8.041520 6.636417 8.266601 6.066310 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983301 4.821820 0.000000 39 H 3.133487 4.671957 2.394813 0.000000 40 H 4.961507 6.181001 6.006833 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501128 4.303173 42 H 6.195783 7.016024 4.496748 5.225003 4.233953 43 H 6.849213 5.674950 6.556657 8.261186 9.375907 44 H 7.091617 8.242639 3.648087 4.460352 6.723916 45 H 7.970119 6.712369 7.409514 9.223186 11.207070 46 H 5.513568 4.974437 4.242548 5.853908 9.416112 47 H 9.700372 8.515582 8.757378 10.637754 13.290273 48 H 7.821776 7.237682 6.324396 7.910297 11.839801 41 42 43 44 45 41 H 0.000000 42 H 5.989918 0.000000 43 H 10.432900 7.586894 0.000000 44 H 5.409533 4.166842 9.274822 0.000000 45 H 11.589668 9.337593 2.281327 10.236708 0.000000 46 H 8.334580 7.935251 4.777532 7.400737 4.298856 47 H 13.105020 11.246256 4.716262 11.429157 2.459479 48 H 10.351817 10.135846 6.332072 8.995553 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628061 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1929971192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1387374425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3370 3157. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001138 -0.000001707 -0.000001653 2 9 0.000000749 -0.000001208 0.000000972 3 9 -0.000000672 0.000000879 0.000002683 4 8 -0.000000562 0.000000630 0.000000435 5 7 0.000000432 -0.000000764 0.000002513 6 7 -0.000000122 -0.000000181 -0.000001354 7 7 -0.000000136 0.000000270 0.000002529 8 7 0.000000542 -0.000000408 0.000003930 9 7 -0.000000907 0.000001213 -0.000003349 10 6 0.000000131 -0.000000080 0.000000678 11 6 0.000000267 -0.000000144 -0.000000481 12 6 0.000000638 -0.000000708 0.000001224 13 6 -0.000000181 0.000000281 0.000001009 14 6 -0.000000370 0.000000505 -0.000001274 15 6 0.000000451 -0.000000636 -0.000001007 16 6 0.000000080 -0.000000398 0.000001536 17 6 -0.000000854 0.000001114 0.000001404 18 6 0.000000370 -0.000000755 -0.000001925 19 6 0.000000213 -0.000000162 0.000001926 20 6 -0.000001053 0.000001322 0.000002022 21 6 0.000000486 -0.000000852 0.000003049 22 6 0.000001180 -0.000001614 -0.000001672 23 6 -0.000000477 0.000000725 0.000002081 24 6 0.000000322 -0.000000251 -0.000002197 25 6 -0.000000614 0.000000337 0.000003866 26 6 0.000000892 -0.000000764 -0.000002686 27 6 -0.000000377 0.000000698 -0.000002247 28 6 0.000000267 -0.000000423 -0.000003027 29 6 -0.000000662 0.000000951 -0.000002116 30 6 -0.000000339 0.000000523 -0.000002856 31 6 -0.000000489 0.000000888 -0.000003134 32 1 0.000000592 -0.000000712 -0.000000617 33 1 0.000000526 -0.000000781 0.000000909 34 1 0.000000899 -0.000001350 0.000001050 35 1 -0.000000727 0.000001080 -0.000001322 36 1 -0.000000575 0.000000840 -0.000000882 37 1 -0.000000240 0.000000392 -0.000002077 38 1 -0.000000617 0.000000859 0.000001311 39 1 -0.000001107 0.000001601 0.000001352 40 1 0.000000445 -0.000000675 0.000001992 41 1 -0.000001466 0.000001997 0.000002245 42 1 0.000001020 -0.000001470 0.000003073 43 1 0.000001627 -0.000002088 -0.000002170 44 1 -0.000000536 0.000000668 0.000004231 45 1 0.000001038 -0.000001475 -0.000003018 46 1 -0.000000635 0.000000940 -0.000001408 47 1 0.000000578 -0.000000764 -0.000003554 48 1 -0.000001167 0.000001659 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000068 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 1.18D-11 DEPred=-1.82D-11 R=-6.51D-01 Trust test=-6.51D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.72628341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.409312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633131 2.627138 2 9 0 -3.562616 -1.017882 1.751504 3 9 0 -6.953657 -0.906175 -1.480697 4 8 0 -0.769905 0.275547 -1.203633 5 7 0 -2.138739 1.986178 0.763988 6 7 0 1.556312 -1.068447 0.257637 7 7 0 -1.855249 2.696681 -0.349372 8 7 0 -3.726371 3.486137 0.631534 9 7 0 8.613563 0.928117 -1.745828 10 6 0 -1.497813 -0.216168 -0.101792 11 6 0 -0.873094 -1.582567 0.305072 12 6 0 -1.381771 0.793725 1.068038 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802281 -2.536253 -0.888866 15 6 0 0.489296 -1.406008 0.914282 16 6 0 -3.934334 -0.803304 0.467791 17 6 0 -3.417791 -0.208302 -1.772192 18 6 0 2.655888 -0.964241 1.077973 19 6 0 -5.274497 -0.973790 0.158919 20 6 0 -4.752359 -0.368211 -2.134177 21 6 0 -3.260864 2.458883 1.325297 22 6 0 2.411825 -1.233737 2.402342 23 6 0 -5.660374 -0.748563 -1.155944 24 6 0 3.943019 -0.572128 0.491625 25 6 0 -2.836135 3.584629 -0.383377 26 6 0 5.139553 -0.645136 1.221759 27 6 0 3.982842 -0.109138 -0.832834 28 6 0 6.342447 -0.258830 0.652499 29 6 0 5.180356 0.278327 -1.413936 30 6 0 6.367808 0.206444 -0.671249 31 6 0 7.605528 0.604016 -1.263511 32 1 0 -1.531106 -2.008904 1.069150 33 1 0 -0.331250 1.063726 1.198441 34 1 0 -1.765292 0.383513 2.000834 35 1 0 -0.133752 -2.135251 -1.652107 36 1 0 -1.794010 -2.674821 -1.327436 37 1 0 -0.424516 -3.511295 -0.570391 38 1 0 -0.985362 1.225214 -1.278104 39 1 0 -2.686366 0.082952 -2.517841 40 1 0 -5.988727 -1.269217 0.918750 41 1 0 -5.088823 -0.202975 -3.151950 42 1 0 -3.686942 2.036010 2.224017 43 1 0 3.095118 -1.209388 3.239905 44 1 0 -2.900641 4.328060 -1.165792 45 1 0 5.137213 -1.017685 2.241095 46 1 0 3.057367 -0.055768 -1.396091 47 1 0 7.264102 -0.319639 1.222214 48 1 0 5.203991 0.638257 -2.437582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454819 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545748 4.266736 6.301748 0.000000 5 N 4.998356 3.467995 6.048781 2.944741 0.000000 6 N 2.562173 5.332694 8.687216 3.058254 4.820843 7 N 5.869886 4.596386 6.344623 2.787404 1.350834 8 N 7.094544 4.644064 5.845451 4.734597 2.188148 9 N 9.345254 12.817081 15.677157 9.421745 11.091919 10 C 3.815818 2.888055 5.669544 1.409145 2.451671 11 C 2.840293 3.105570 6.373360 2.395711 3.814237 12 C 3.593759 2.916356 6.358587 2.409020 1.444781 13 C 4.998345 2.372124 4.137907 2.423556 2.826788 14 C 3.952734 4.110530 6.391154 2.829549 4.997042 15 C 1.749196 4.155668 7.834751 2.983082 4.293726 16 C 5.234940 1.353564 3.594927 3.737806 3.330631 17 C 6.233202 3.618401 3.615846 2.751122 3.589419 18 C 2.536747 6.255103 9.944523 4.298704 5.638440 19 C 6.554625 2.338548 2.347869 4.869163 4.354366 20 C 7.394291 4.115347 2.358422 4.140082 4.557798 21 C 5.883943 3.515765 5.730091 4.167412 1.340777 22 C 1.712541 6.013662 10.143843 5.040278 5.810309 23 C 7.505854 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623684 11.078773 5.079774 6.603552 25 C 7.016622 5.125290 6.190753 3.986496 2.087547 26 C 4.702805 8.726243 12.394238 6.453826 7.752864 27 C 4.966828 8.027363 10.984626 4.782685 6.664379 28 C 6.077177 9.994711 13.481690 7.369961 8.773996 29 C 6.285541 9.388276 12.191873 5.953976 7.824913 30 C 6.759532 10.294757 13.392332 7.157873 8.808445 31 C 8.184086 11.681109 14.638911 8.382085 10.048475 32 H 2.797449 2.361094 6.092766 3.311146 4.052533 33 H 3.241737 3.883387 7.410436 2.565854 2.075255 34 H 3.293182 2.292694 6.379929 3.357240 2.058588 35 H 4.400680 4.958849 6.931891 2.533332 5.181088 36 H 4.822415 3.918327 5.456515 3.125507 5.120333 37 H 3.893445 4.632060 7.088370 3.854928 5.911120 38 H 5.145235 4.566425 6.340695 0.976645 2.465661 39 H 6.426916 4.495215 4.501535 2.331750 3.833089 40 H 6.972802 2.577337 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762140 5.369353 42 H 5.780654 3.092730 5.749155 4.832920 2.128638 43 H 2.449417 6.824766 11.106480 6.073587 6.613249 44 H 7.958343 6.126003 6.627467 4.578682 3.128731 45 H 4.435367 8.713594 12.651218 6.959357 8.009027 46 H 4.893291 7.393050 10.047435 3.846403 5.986235 47 H 6.780830 10.862114 14.484282 8.413337 9.692275 48 H 7.109437 9.856198 12.292653 6.110779 8.122969 6 7 8 9 10 6 N 0.000000 7 N 5.116972 0.000000 8 N 6.985039 2.255330 0.000000 9 N 7.602955 10.708591 12.824557 0.000000 10 C 3.191120 2.945123 4.383069 10.307869 0.000000 11 C 2.483664 4.439019 5.825764 10.025287 1.556553 12 C 3.571662 2.419602 3.596771 10.384728 1.549791 13 C 4.631377 3.311418 4.125780 11.733295 1.531780 14 C 3.005309 5.365016 6.865209 10.069476 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501060 4.152138 4.297599 12.858757 2.570172 17 C 5.440750 3.592337 4.418370 12.084933 2.544919 18 C 1.375819 5.982476 7.793484 6.859209 4.382316 19 C 6.832178 5.042021 4.744577 14.146502 3.860738 20 C 6.783100 4.579557 4.853639 13.434253 3.840023 21 C 6.065241 2.199277 1.324105 12.360302 3.507254 22 C 2.314948 6.420906 7.942948 7.768042 4.753041 23 C 7.360781 5.196080 4.986795 14.384175 4.326846 24 C 2.448970 6.709121 8.678055 5.391744 5.484661 25 C 6.430833 1.323535 1.353611 11.832536 4.039364 26 C 3.734747 7.909706 9.798999 4.832229 6.781624 27 C 2.827975 6.495357 8.631473 4.832498 5.530231 28 C 4.870162 8.771602 10.742732 3.509812 7.876576 29 C 4.212084 7.515415 9.685234 3.509884 6.823796 30 C 5.063464 8.597880 10.693272 2.592093 7.897524 31 C 6.457866 9.732481 11.845241 1.163531 9.213746 32 H 3.327937 4.925424 5.933478 10.929981 2.141521 33 H 2.999028 2.717506 4.209074 9.417897 2.165549 34 H 4.022434 3.298834 3.917536 11.047836 2.202770 35 H 2.764328 5.292281 7.051377 9.268685 2.819046 36 H 4.039499 5.460164 6.747517 11.021514 2.763134 37 H 3.252202 6.374544 7.830129 10.137894 3.497058 38 H 3.752264 1.945369 4.033809 9.614904 1.929741 39 H 5.198972 3.496369 4.752035 11.357759 2.709138 40 H 7.576609 5.867037 5.273911 15.005170 4.724270 41 H 7.518786 5.168989 5.457157 13.820706 4.711580 42 H 6.402813 3.227060 2.154164 12.972645 3.908193 43 H 3.358825 7.255784 8.682410 7.738197 5.766145 44 H 7.142330 2.102566 2.149661 12.019690 4.873401 45 H 4.093841 8.330760 10.071654 5.636196 7.082028 46 H 2.452244 5.727599 7.916783 5.653464 4.738207 47 H 5.836950 9.732966 11.645743 3.491018 8.861990 48 H 4.845886 7.643991 9.863126 3.491091 7.148436 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489371 0.000000 16 C 3.163055 3.070241 1.395389 3.827974 4.486770 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403775 5.861123 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829125 20 C 4.740601 4.792196 2.440261 4.674861 6.151835 21 C 4.803710 2.523871 3.402008 5.991539 5.400927 22 C 3.912917 4.503592 6.154383 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183458 6.522002 24 C 4.924504 5.527314 6.982490 5.318027 3.578016 25 C 5.570225 3.465678 4.006428 6.469720 6.135867 26 C 6.153943 6.679941 8.288188 6.583042 4.722113 27 C 5.200571 5.762598 6.971111 5.365764 4.115719 28 C 7.344183 7.806669 9.382508 7.655690 5.970253 29 C 6.562178 7.034723 8.236533 6.632458 5.501239 30 C 7.522262 7.964043 9.362690 7.679838 6.298477 31 C 8.895428 9.286745 10.656454 8.982922 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187907 2.617943 34 H 2.745377 1.088793 2.861092 4.219335 3.076710 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225319 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881455 2.131142 3.614356 4.907271 40 H 5.161830 5.049957 3.426965 5.636673 6.479469 41 H 5.623757 5.704730 3.426533 5.379607 7.006921 42 H 4.969325 2.862407 3.711436 6.238341 5.568110 43 H 4.949668 5.363953 7.153196 5.830697 3.498211 44 H 6.419494 4.448425 4.798490 7.183216 6.978389 45 H 6.339643 6.866908 8.569956 6.883334 4.849161 46 H 4.546823 5.147768 6.111164 4.615946 3.708903 47 H 8.285536 8.718628 10.374657 8.627663 6.868261 48 H 7.027459 7.462292 8.476175 6.967879 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439585 4.090592 6.840095 4.147096 4.710094 22 C 6.648420 7.243112 1.373372 8.011246 8.523771 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709654 1.467741 9.232260 9.085484 25 C 4.602661 4.080865 7.279428 5.197969 4.728865 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053270 7.460670 2.478545 9.350375 8.835403 28 C 10.292851 10.057033 3.777479 11.649385 11.439941 29 C 9.369546 8.619355 3.758526 10.646390 9.979759 30 C 10.413987 9.856066 4.267157 11.731385 11.230695 31 C 11.753568 11.064907 5.695692 13.054034 12.426611 32 H 2.755106 3.856809 4.315359 3.989105 4.830078 33 H 4.123331 4.468719 3.612500 5.446813 5.718653 34 H 2.909209 4.161337 4.713273 4.189206 5.156160 35 H 4.551095 3.809523 4.075131 5.572796 4.968536 36 H 3.362500 2.986334 5.339820 4.149283 3.837071 37 H 4.553005 4.616685 4.323596 5.522059 5.572668 38 H 3.982395 2.866323 4.858344 5.029646 4.178772 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347720 4.591194 7.109600 3.980434 5.090113 43 H 7.567212 8.278965 2.219678 8.921795 9.548363 44 H 5.483430 4.605838 7.994870 5.958159 5.140194 45 H 9.245730 9.484180 2.740927 10.617961 10.833673 46 H 7.274390 6.487865 2.665989 8.525302 7.850746 47 H 11.234236 11.094220 4.655314 12.600594 12.476500 48 H 9.696818 8.688759 4.628170 10.915092 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711891 8.834998 0.000000 24 C 7.859897 2.536360 9.745295 0.000000 25 C 2.089800 7.649704 5.229698 8.000075 0.000000 26 C 8.956152 3.029971 11.059050 1.403609 9.169459 27 C 7.982702 3.768180 9.669792 1.403615 7.768164 28 C 10.003110 4.411596 12.148169 2.425137 10.004578 29 C 9.138513 4.951271 10.892313 2.425992 8.732572 30 C 10.088161 5.212570 12.075766 2.799652 9.808546 31 C 11.323468 6.617429 13.335111 4.228213 10.894357 32 H 4.797791 4.233791 4.856991 5.688929 5.924572 33 H 3.247336 3.775205 6.101400 4.630873 3.889929 34 H 2.645798 4.497222 5.139894 5.981285 4.132591 35 H 6.304747 4.871473 5.719496 4.864052 6.452099 36 H 5.961843 5.803190 4.323037 6.375249 6.415449 37 H 6.876157 4.697791 5.948930 5.370470 7.496868 38 H 3.671178 5.579695 5.076067 5.536363 3.129335 39 H 4.554647 7.206485 3.375042 7.309909 4.103671 40 H 4.637376 8.530626 2.164082 9.965338 5.932470 41 H 5.520205 9.390013 2.146713 9.746080 5.204378 42 H 1.080769 6.922283 4.803375 8.247416 3.149698 43 H 7.584223 1.081200 9.807879 2.945858 8.443371 44 H 3.135141 8.478648 5.778263 8.578728 1.081214 45 H 9.135257 2.738689 11.322552 2.164548 9.573057 46 H 7.324580 4.028949 8.748522 2.148134 7.000818 47 H 10.886033 5.076699 13.148449 3.409854 10.946964 48 H 9.440747 5.892828 11.027253 3.411061 8.805935 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810348 6.134352 8.076459 7.512713 8.386275 33 H 5.731530 4.910507 6.825353 6.149729 7.007714 34 H 7.024383 6.427551 8.244151 7.740396 8.562633 35 H 6.187673 4.660761 7.125540 5.841390 6.979678 36 H 7.661091 6.340298 8.715451 7.574321 8.680296 37 H 6.510417 5.573899 7.606956 6.818167 7.743864 38 H 6.874744 5.163507 7.721813 6.239480 7.448172 39 H 8.704006 6.881459 9.575350 7.946199 9.241386 40 H 11.149884 10.190487 12.375364 11.514545 12.545503 41 H 11.133037 9.363877 12.047857 10.426331 11.729275 42 H 9.279013 8.530626 10.407911 9.744389 10.622047 43 H 2.927628 4.311125 4.259504 5.312226 5.292655 44 H 9.750785 8.196458 10.477615 9.042369 10.155611 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322559 3.301125 0.000000 34 H 9.925564 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289299 4.727586 0.000000 36 H 9.955208 2.501238 4.743043 4.520134 1.775669 37 H 9.049741 2.483911 4.905944 4.855760 1.774303 38 H 8.613332 4.033232 2.566557 3.473929 3.486810 39 H 10.381133 4.310104 4.507687 4.621379 3.490811 40 H 13.895144 4.521078 6.126002 4.662599 6.452910 41 H 12.859392 5.808305 6.570002 6.159627 5.525934 42 H 11.905181 4.726803 3.641128 2.544267 6.711848 43 H 6.626687 5.172364 4.590709 5.262718 5.934189 44 H 11.147091 6.857675 4.779880 5.184206 7.047451 45 H 4.583095 6.842693 5.943357 7.047386 6.647485 46 H 4.597680 5.562934 4.412209 5.915243 3.817465 47 H 2.673675 8.957273 7.720339 9.090139 8.141647 48 H 2.673386 8.041528 6.636308 8.266519 6.066369 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133477 4.671953 2.394813 0.000000 40 H 4.961525 6.181011 6.006831 4.954202 0.000000 41 H 4.504960 6.274168 4.731746 2.501129 4.303173 42 H 6.195800 7.016034 4.496751 5.225017 4.233965 43 H 6.849209 5.674941 6.556676 8.261194 9.375904 44 H 7.091622 8.242644 3.648090 4.460369 6.723920 45 H 7.970092 6.712330 7.409540 9.223192 11.207070 46 H 5.513620 4.974531 4.242463 5.853890 9.416091 47 H 9.700361 8.515571 8.757386 10.637758 13.290270 48 H 7.821824 7.237768 6.324318 7.910281 11.839779 41 42 43 44 45 41 H 0.000000 42 H 5.989936 0.000000 43 H 10.432907 7.586894 0.000000 44 H 5.409550 4.166841 9.274838 0.000000 45 H 11.589672 9.337615 2.281342 10.236746 0.000000 46 H 8.334573 7.935138 4.777522 7.400598 4.298857 47 H 13.105025 11.246247 4.716266 11.429160 2.459481 48 H 10.351812 10.135725 6.332061 8.995397 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933208433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390612082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001356 -0.000001746 -0.000001245 2 9 0.000000934 -0.000001182 0.000001083 3 9 -0.000000639 0.000000892 0.000002676 4 8 -0.000000561 0.000000877 0.000000686 5 7 0.000000195 -0.000000396 0.000002280 6 7 0.000000287 -0.000000161 -0.000001501 7 7 -0.000000113 0.000000186 0.000002644 8 7 0.000000088 -0.000000614 0.000004219 9 7 -0.000000755 0.000001207 -0.000003389 10 6 -0.000000149 0.000000108 0.000000499 11 6 0.000000117 -0.000000262 -0.000000685 12 6 0.000000396 -0.000000822 0.000001153 13 6 -0.000000224 0.000000270 0.000001277 14 6 -0.000000366 0.000000619 -0.000001272 15 6 0.000000436 -0.000000586 -0.000001161 16 6 0.000000336 -0.000000337 0.000001118 17 6 -0.000000792 0.000001107 0.000001554 18 6 0.000000688 -0.000000649 -0.000001790 19 6 0.000000001 -0.000000176 0.000001764 20 6 -0.000000918 0.000001341 0.000001989 21 6 0.000000624 -0.000000858 0.000003231 22 6 0.000001078 -0.000001526 -0.000002001 23 6 -0.000000595 0.000000653 0.000002269 24 6 0.000000229 -0.000000333 -0.000002168 25 6 0.000000069 0.000000106 0.000003567 26 6 0.000000326 -0.000000766 -0.000002856 27 6 -0.000000378 0.000000472 -0.000001618 28 6 0.000000351 -0.000000326 -0.000003177 29 6 -0.000000592 0.000000975 -0.000002268 30 6 -0.000000315 0.000000464 -0.000002761 31 6 -0.000000625 0.000000909 -0.000003125 32 1 0.000000465 -0.000000747 -0.000000544 33 1 0.000000585 -0.000000803 0.000000850 34 1 0.000000973 -0.000001328 0.000001134 35 1 -0.000000768 0.000001037 -0.000001278 36 1 -0.000000585 0.000000831 -0.000000896 37 1 -0.000000204 0.000000319 -0.000002070 38 1 -0.000000573 0.000000785 0.000001285 39 1 -0.000001208 0.000001611 0.000001311 40 1 0.000000457 -0.000000675 0.000001970 41 1 -0.000001448 0.000001998 0.000002277 42 1 0.000001063 -0.000001535 0.000003042 43 1 0.000001461 -0.000002117 -0.000002231 44 1 -0.000000597 0.000000760 0.000004186 45 1 0.000001076 -0.000001399 -0.000003042 46 1 -0.000000670 0.000000925 -0.000001453 47 1 0.000000588 -0.000000727 -0.000003573 48 1 -0.000001105 0.000001619 -0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004219 RMS 0.000001456 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 0.000000056 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= -2.50D-11 DEPred=-2.41D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.48939154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 -0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34133 D8 3.00614 -0.00000 0.00000 -0.00001 -0.00001 3.00613 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01167 0.00000 0.00000 -0.00000 -0.00000 -1.01168 D11 1.06826 -0.00000 0.00000 -0.00000 -0.00000 1.06825 D12 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D13 1.94710 0.00000 0.00000 -0.00001 -0.00001 1.94710 D14 -2.25615 -0.00000 0.00000 -0.00001 -0.00001 -2.25616 D15 -0.18830 -0.00000 0.00000 -0.00001 -0.00001 -0.18831 D16 -0.02039 0.00000 0.00000 0.00000 0.00000 -0.02039 D17 3.12985 -0.00000 0.00000 -0.00000 -0.00000 3.12985 D18 -2.99382 0.00000 0.00000 0.00001 0.00001 -2.99381 D19 0.15643 0.00000 0.00000 0.00000 0.00000 0.15643 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12686 -0.00000 0.00000 -0.00000 -0.00000 3.12686 D22 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D24 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D25 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 0.01769 -0.00000 0.00000 -0.00000 -0.00000 0.01769 D27 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13301 D28 -0.00969 0.00000 0.00000 0.00000 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-2.96712 D47 1.20580 -0.00000 0.00000 0.00000 0.00000 1.20580 D48 -3.05703 0.00000 0.00000 -0.00000 -0.00000 -3.05704 D49 0.07323 0.00000 0.00000 -0.00000 -0.00000 0.07323 D50 1.15573 -0.00000 0.00000 -0.00000 -0.00000 1.15573 D51 -1.99719 -0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.95578 -0.00000 0.00000 -0.00000 -0.00000 -0.95578 D53 2.17448 -0.00000 0.00000 -0.00000 -0.00000 2.17448 D54 1.11578 0.00000 0.00000 -0.00000 -0.00000 1.11578 D55 -0.98277 0.00000 0.00000 -0.00000 -0.00000 -0.98277 D56 -3.07506 0.00000 0.00000 -0.00000 -0.00000 -3.07507 D57 -1.05355 0.00000 0.00000 -0.00000 -0.00000 -1.05355 D58 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D59 1.03879 0.00000 0.00000 -0.00000 -0.00000 1.03879 D60 -3.12176 -0.00000 0.00000 -0.00000 -0.00000 -3.12176 D61 1.06287 -0.00000 0.00000 -0.00000 -0.00000 1.06287 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87920 -0.00000 0.00000 -0.00002 -0.00002 1.87919 D64 -1.25125 -0.00000 0.00000 -0.00002 -0.00002 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-3.14085 D83 3.13572 0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D85 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D86 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12642 D87 3.13050 0.00000 0.00000 0.00000 0.00000 3.13050 D88 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96769 -0.00000 0.00000 -0.00003 -0.00003 -2.96772 D90 0.17594 -0.00000 0.00000 -0.00003 -0.00003 0.17591 D91 0.18848 -0.00000 0.00000 -0.00004 -0.00004 0.18844 D92 -2.95107 -0.00000 0.00000 -0.00004 -0.00004 -2.95111 D93 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 -0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 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 0.000034 0.000004 NO Predicted change in Energy=-1.271475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633105 2.627137 2 9 0 -3.562617 -1.017900 1.751494 3 9 0 -6.953650 -0.906182 -1.480715 4 8 0 -0.769903 0.275573 -1.203619 5 7 0 -2.138757 1.986177 0.764011 6 7 0 1.556318 -1.068443 0.257633 7 7 0 -1.855267 2.696691 -0.349342 8 7 0 -3.726404 3.486118 0.631557 9 7 0 8.613580 0.928062 -1.745845 10 6 0 -1.497815 -0.216157 -0.101786 11 6 0 -0.873090 -1.582557 0.305067 12 6 0 -1.381781 0.793727 1.068052 13 6 0 -2.971743 -0.418637 -0.466324 14 6 0 -0.802273 -2.536233 -0.888878 15 6 0 0.489300 -1.405996 0.914279 16 6 0 -3.934333 -0.803313 0.467783 17 6 0 -3.417787 -0.208284 -1.772192 18 6 0 2.655892 -0.964230 1.077971 19 6 0 -5.274494 -0.973804 0.158905 20 6 0 -4.752353 -0.368198 -2.134183 21 6 0 -3.260891 2.458865 1.325316 22 6 0 2.411825 -1.233714 2.402342 23 6 0 -5.660369 -0.748565 -1.155956 24 6 0 3.943026 -0.572128 0.491622 25 6 0 -2.836162 3.584628 -0.383347 26 6 0 5.139552 -0.645092 1.221772 27 6 0 3.982858 -0.109194 -0.832855 28 6 0 6.342448 -0.258800 0.652508 29 6 0 5.180375 0.278258 -1.413962 30 6 0 6.367820 0.206418 -0.671259 31 6 0 7.605543 0.603975 -1.263525 32 1 0 -1.531100 -2.008902 1.069142 33 1 0 -0.331263 1.063733 1.198460 34 1 0 -1.765301 0.383504 2.000845 35 1 0 -0.133748 -2.135223 -1.652117 36 1 0 -1.794002 -2.674804 -1.327448 37 1 0 -0.424503 -3.511276 -0.570410 38 1 0 -0.985365 1.225239 -1.278082 39 1 0 -2.686362 0.082982 -2.517837 40 1 0 -5.988725 -1.269243 0.918731 41 1 0 -5.088815 -0.202953 -3.151955 42 1 0 -3.686970 2.035979 2.224029 43 1 0 3.095114 -1.209361 3.239907 44 1 0 -2.900672 4.328064 -1.165757 45 1 0 5.137205 -1.017594 2.241125 46 1 0 3.057389 -0.055856 -1.396125 47 1 0 7.264098 -0.319574 1.222236 48 1 0 5.204018 0.638144 -2.437623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545735 4.266734 6.301750 0.000000 5 N 4.998338 3.467994 6.048779 2.944740 0.000000 6 N 2.562173 5.332698 8.687217 3.058258 4.820861 7 N 5.869867 4.596384 6.344621 2.787403 1.350834 8 N 7.094527 4.644057 5.845434 4.734593 2.188148 9 N 9.345255 12.817095 15.677162 9.421758 11.091967 10 C 3.815808 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105567 6.373359 2.395711 3.814237 12 C 3.593742 2.916355 6.358587 2.409019 1.444781 13 C 4.998339 2.372123 4.137907 2.423557 2.826786 14 C 3.952742 4.110523 6.391149 2.829552 4.997042 15 C 1.749197 4.155668 7.834750 2.983079 4.293728 16 C 5.234936 1.353564 3.594927 3.737806 3.330630 17 C 6.233197 3.618400 3.615846 2.751124 3.589416 18 C 2.536747 6.255107 9.944524 4.298702 5.638451 19 C 6.554623 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140084 4.557795 21 C 5.883927 3.515759 5.730080 4.167409 1.340777 22 C 1.712540 6.013662 10.143842 5.040268 5.810303 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623691 11.078774 5.079778 6.603575 25 C 7.016604 5.125285 6.190743 3.986492 2.087547 26 C 4.702805 8.726244 12.394238 6.453821 7.752864 27 C 4.966830 8.027379 10.984631 4.782704 6.664438 28 C 6.077177 9.994715 13.481690 7.369960 8.774007 29 C 6.285542 9.388293 12.191879 5.953996 7.824976 30 C 6.759533 10.294769 13.392336 7.157883 8.808484 31 C 8.184087 11.681122 14.638915 8.382096 10.048520 32 H 2.797451 2.361091 6.092767 3.311147 4.052531 33 H 3.241717 3.883386 7.410435 2.565850 2.075255 34 H 3.293165 2.292696 6.379931 3.357240 2.058589 35 H 4.400687 4.958843 6.931882 2.533334 5.181088 36 H 4.822421 3.918318 5.456508 3.125513 5.120332 37 H 3.893460 4.632054 7.088366 3.854930 5.911120 38 H 5.145219 4.566424 6.340697 0.976644 2.465660 39 H 6.426911 4.495215 4.501535 2.331753 3.833086 40 H 6.972801 2.577338 2.611558 5.841825 5.044200 41 H 8.346996 5.199734 2.600997 4.762141 5.369350 42 H 5.780638 3.092722 5.749142 4.832916 2.128637 43 H 2.449416 6.824765 11.106478 6.073575 6.613239 44 H 7.958324 6.125999 6.627455 4.578679 3.128731 45 H 4.435366 8.713589 12.651217 6.959345 8.009003 46 H 4.893292 7.393072 10.047443 3.846436 5.986319 47 H 6.780829 10.862114 14.484281 8.413332 9.692272 48 H 7.109439 9.856220 12.292661 6.110807 8.123053 6 7 8 9 10 6 N 0.000000 7 N 5.116988 0.000000 8 N 6.985055 2.255330 0.000000 9 N 7.602954 10.708643 12.824621 0.000000 10 C 3.191128 2.945122 4.383064 10.307884 0.000000 11 C 2.483664 4.439019 5.825759 10.025286 1.556553 12 C 3.571678 2.419601 3.596770 10.384764 1.549791 13 C 4.631381 3.311415 4.125769 11.733306 1.531780 14 C 3.005303 5.365016 6.865201 10.069460 2.546772 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501064 4.152136 4.297589 12.858769 2.570171 17 C 5.440752 3.592333 4.418355 12.084940 2.544919 18 C 1.375819 5.982484 7.793497 6.859209 4.382319 19 C 6.832181 5.042020 4.744564 14.146511 3.860738 20 C 6.783101 4.579554 4.853621 13.434258 3.840023 21 C 6.065257 2.199277 1.324105 12.360358 3.507250 22 C 2.314948 6.420897 7.942943 7.768044 4.753037 23 C 7.360783 5.196077 4.986779 14.384181 4.326845 24 C 2.448970 6.709142 8.678082 5.391745 5.484669 25 C 6.430848 1.323535 1.353612 11.832597 4.039359 26 C 3.734750 7.909703 9.799001 4.832229 6.781624 27 C 2.827971 6.495420 8.631541 4.832498 5.530251 28 C 4.870163 8.771611 10.742748 3.509812 7.876579 29 C 4.212081 7.515483 9.685310 3.509885 6.823816 30 C 5.063463 8.597921 10.693322 2.592093 7.897536 31 C 6.457865 9.732528 11.845299 1.163531 9.213760 32 H 3.327937 4.925423 5.933472 10.929980 2.141521 33 H 2.999048 2.717505 4.209075 9.417938 2.165549 34 H 4.022448 3.298834 3.917536 11.047869 2.202771 35 H 2.764324 5.292282 7.051371 9.268671 2.819046 36 H 4.039495 5.460165 6.747506 11.021500 2.763135 37 H 3.252190 6.374544 7.830122 10.137866 3.497058 38 H 3.752273 1.945368 4.033806 9.614930 1.929741 39 H 5.198976 3.496364 4.752021 11.357765 2.709139 40 H 7.576612 5.867037 5.273900 15.005180 4.724269 41 H 7.518786 5.168985 5.457139 13.820708 4.711580 42 H 6.402829 3.227060 2.154165 12.972699 3.908188 43 H 3.358825 7.255772 8.682404 7.738201 5.766139 44 H 7.142345 2.102566 2.149662 12.019756 4.873397 45 H 4.093847 8.330732 10.071629 5.636195 7.082021 46 H 2.452236 5.727692 7.916876 5.653465 4.738237 47 H 5.836953 9.732961 11.645743 3.491018 8.861988 48 H 4.845881 7.644085 9.863228 3.491092 7.148463 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827968 4.486771 17 C 3.560775 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403784 5.861126 4.277686 2.217223 19 C 4.445706 4.370804 2.449854 4.851783 5.829125 20 C 4.740600 4.792195 2.440261 4.674858 6.151835 21 C 4.803706 2.523871 3.401999 5.991533 5.400929 22 C 3.912917 4.503586 6.154380 4.781120 2.437235 23 C 5.074265 5.062726 2.795203 5.183453 6.522002 24 C 4.924504 5.527332 6.982495 5.318021 3.578016 25 C 5.570222 3.465677 4.006420 6.469716 6.135867 26 C 6.153946 6.679941 8.288187 6.583050 4.722115 27 C 5.200568 5.762645 6.971124 5.365738 4.115717 28 C 7.344184 7.806677 9.382509 7.655692 5.970254 29 C 6.562174 7.034771 8.236547 6.632432 5.501237 30 C 7.522262 7.964073 9.362698 7.679826 6.298477 31 C 8.895427 9.286778 10.656464 8.982908 7.708679 32 H 1.094787 2.806604 2.638570 2.154788 2.114118 33 H 2.845098 1.092474 3.455584 4.187910 2.617947 34 H 2.745378 1.088794 2.861094 4.219336 3.076713 35 H 2.163940 4.187560 3.522355 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093194 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418201 2.703141 3.785984 3.728871 39 H 3.745766 3.881455 2.131143 3.614359 4.907271 40 H 5.161828 5.049957 3.426965 5.636666 6.479470 41 H 5.623757 5.704728 3.426533 5.379605 7.006920 42 H 4.969320 2.862406 3.711427 6.238332 5.568111 43 H 4.949667 5.363945 7.153191 5.830702 3.498211 44 H 6.419491 4.448424 4.798482 7.183212 6.978389 45 H 6.339649 6.866889 8.569951 6.883356 4.849165 46 H 4.546816 5.147834 6.111184 4.615903 3.708898 47 H 8.285539 8.718626 10.374656 8.627672 6.868263 48 H 7.027454 7.462354 8.476194 6.967842 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983471 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439577 4.090582 6.840108 4.147087 4.710083 22 C 6.648419 7.243108 1.373371 8.011246 8.523768 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880786 7.709656 1.467740 9.232265 9.085486 25 C 4.602654 4.080854 7.279438 5.197962 4.728853 26 C 9.106531 9.076490 2.508205 10.473304 10.449349 27 C 8.053283 7.460679 2.478545 9.350386 8.835409 28 C 10.292854 10.057033 3.777479 11.649387 11.439940 29 C 9.369560 8.619365 3.758526 10.646401 9.979765 30 C 10.413996 9.856071 4.267157 11.731393 11.230698 31 C 11.753578 11.064913 5.695692 13.054043 12.426615 32 H 2.755105 3.856811 4.315359 3.989105 4.830080 33 H 4.123331 4.468717 3.612513 5.446813 5.718652 34 H 2.909212 4.161338 4.713283 4.189208 5.156161 35 H 4.551088 3.809518 4.075131 5.572788 4.968529 36 H 3.362491 2.986335 5.339819 4.149274 3.837068 37 H 4.553001 4.616686 4.323591 5.522054 5.572667 38 H 3.982395 2.866323 4.858345 5.029647 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347710 4.591183 7.109613 3.980422 5.090100 43 H 7.567210 8.278960 2.219678 8.921794 9.548358 44 H 5.483424 4.605826 7.994880 5.958151 5.140180 45 H 9.245726 9.484176 2.740928 10.617958 10.833670 46 H 7.274408 6.487878 2.665988 8.525316 7.850755 47 H 11.234236 11.094217 4.655314 12.600594 12.476498 48 H 9.696836 8.688773 4.628169 10.915107 10.011700 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711880 8.834997 0.000000 24 C 7.859922 2.536360 9.745298 0.000000 25 C 2.089800 7.649696 5.229688 8.000099 0.000000 26 C 8.956155 3.029970 11.059050 1.403609 9.169458 27 C 7.982765 3.768182 9.669799 1.403615 7.768232 28 C 10.003124 4.411596 12.148170 2.425137 10.004590 29 C 9.138581 4.951273 10.892321 2.425993 8.732647 30 C 10.088206 5.212572 12.075771 2.799652 9.808593 31 C 11.323519 6.617431 13.335117 4.228214 10.894412 32 H 4.797785 4.233792 4.856992 5.688928 5.924567 33 H 3.247338 3.775199 6.101399 4.630897 3.889929 34 H 2.645799 4.497218 5.139896 5.981302 4.132591 35 H 6.304742 4.871477 5.719488 4.864048 6.452095 36 H 5.961835 5.803193 4.323031 6.375245 6.415444 37 H 6.876152 4.697797 5.948927 5.370457 7.496863 38 H 3.671176 5.579684 5.076069 5.536372 3.129332 39 H 4.554638 7.206480 3.375042 7.309911 4.103659 40 H 4.637368 8.530627 2.164082 9.965343 5.932464 41 H 5.520193 9.390009 2.146713 9.746080 5.204364 42 H 1.080769 6.922282 4.803362 8.247441 3.149698 43 H 7.584217 1.081200 9.807876 2.945859 8.443361 44 H 3.135141 8.478640 5.778251 8.578752 1.081214 45 H 9.135233 2.738685 11.322550 2.164548 9.573030 46 H 7.324665 4.028952 8.748533 2.148133 7.000914 47 H 10.886034 5.076698 13.148448 3.409854 10.946961 48 H 9.440838 5.892831 11.027263 3.411061 8.806039 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428561 32 H 6.810351 6.134348 8.076460 7.512710 8.386273 33 H 5.731530 4.910564 6.825363 6.149786 7.007749 34 H 7.024383 6.427592 8.244159 7.740439 8.562660 35 H 6.187683 4.660733 7.125544 5.841362 6.979667 36 H 7.661098 6.340275 8.715453 7.574298 8.680286 37 H 6.510425 5.573857 7.606955 6.818123 7.743841 38 H 6.874738 5.163544 7.721813 6.239519 7.448192 39 H 8.704005 6.881467 9.575350 7.946208 9.241390 40 H 11.149885 10.190498 12.375367 11.514556 12.545511 41 H 11.133034 9.363881 12.047856 10.426334 11.729276 42 H 9.279016 8.530684 10.407926 9.744453 10.622090 43 H 2.927625 4.311131 4.259504 5.312233 5.292660 44 H 9.750784 8.196528 10.477628 9.042448 10.155661 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322598 3.301124 0.000000 34 H 9.925595 2.578086 1.778482 0.000000 35 H 8.218931 3.061666 4.289303 4.727588 0.000000 36 H 9.955195 2.501237 4.743045 4.520134 1.775669 37 H 9.049714 2.483912 4.905946 4.855761 1.774302 38 H 8.613355 4.033232 2.566553 3.473929 3.486813 39 H 10.381138 4.310108 4.507685 4.621380 3.490809 40 H 13.895154 4.521077 6.126002 4.662602 6.452902 41 H 12.859394 5.808308 6.570000 6.159628 5.525927 42 H 11.905230 4.726796 3.641129 2.544267 6.711842 43 H 6.626692 5.172364 4.590700 5.262711 5.934194 44 H 11.147150 6.857671 4.779879 5.184206 7.047447 45 H 4.583094 6.842699 5.943334 7.047368 6.647509 46 H 4.597680 5.562928 4.412291 5.915300 3.817414 47 H 2.673674 8.957275 7.720337 9.090137 8.141659 48 H 2.673386 8.041522 6.636382 8.266574 6.066328 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983298 4.821820 0.000000 39 H 3.133483 4.671956 2.394814 0.000000 40 H 4.961514 6.181005 6.006832 4.954202 0.000000 41 H 4.504960 6.274168 4.731747 2.501128 4.303173 42 H 6.195788 7.016026 4.496749 5.225008 4.233954 43 H 6.849213 5.674948 6.556662 8.261188 9.375904 44 H 7.091617 8.242640 3.648088 4.460356 6.723913 45 H 7.970112 6.712360 7.409520 9.223188 11.207068 46 H 5.513583 4.974465 4.242523 5.853904 9.416105 47 H 9.700370 8.515581 8.757379 10.637756 13.290271 48 H 7.821790 7.237709 6.324372 7.910293 11.839795 41 42 43 44 45 41 H 0.000000 42 H 5.989923 0.000000 43 H 10.432902 7.586891 0.000000 44 H 5.409535 4.166842 9.274827 0.000000 45 H 11.589669 9.337594 2.281331 10.236717 0.000000 46 H 8.334579 7.935217 4.777529 7.400697 4.298856 47 H 13.105022 11.246249 4.716263 11.429156 2.459480 48 H 10.351817 10.135808 6.332069 8.995508 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932860790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390264027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 842. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 842. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 264 162. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001168 -0.000001709 -0.000001486 2 9 0.000000757 -0.000001212 0.000000975 3 9 -0.000000707 0.000000883 0.000002667 4 8 -0.000000556 0.000000685 0.000000466 5 7 0.000000494 -0.000000632 0.000002344 6 7 0.000000065 -0.000000179 -0.000001296 7 7 -0.000000292 0.000000184 0.000002692 8 7 0.000000384 -0.000000306 0.000003855 9 7 -0.000000852 0.000001226 -0.000003366 10 6 0.000000048 0.000000002 0.000000660 11 6 0.000000213 -0.000000223 -0.000000549 12 6 0.000000566 -0.000000638 0.000001219 13 6 -0.000000172 0.000000240 0.000001026 14 6 -0.000000396 0.000000527 -0.000001232 15 6 0.000000469 -0.000000622 -0.000001109 16 6 0.000000181 -0.000000371 0.000001516 17 6 -0.000000835 0.000001119 0.000001415 18 6 0.000000405 -0.000000705 -0.000001853 19 6 0.000000134 -0.000000170 0.000001901 20 6 -0.000001024 0.000001334 0.000002008 21 6 0.000000620 -0.000000980 0.000003091 22 6 0.000001201 -0.000001594 -0.000001891 23 6 -0.000000445 0.000000702 0.000002101 24 6 0.000000211 -0.000000272 -0.000002208 25 6 -0.000000372 0.000000282 0.000003817 26 6 0.000000769 -0.000000766 -0.000002743 27 6 -0.000000389 0.000000635 -0.000002076 28 6 0.000000301 -0.000000427 -0.000003016 29 6 -0.000000742 0.000000960 -0.000002168 30 6 -0.000000300 0.000000497 -0.000002807 31 6 -0.000000513 0.000000891 -0.000003138 32 1 0.000000571 -0.000000721 -0.000000596 33 1 0.000000535 -0.000000812 0.000000899 34 1 0.000000911 -0.000001353 0.000001085 35 1 -0.000000708 0.000001094 -0.000001338 36 1 -0.000000586 0.000000840 -0.000000886 37 1 -0.000000231 0.000000377 -0.000002079 38 1 -0.000000616 0.000000832 0.000001282 39 1 -0.000001131 0.000001604 0.000001352 40 1 0.000000447 -0.000000678 0.000002004 41 1 -0.000001458 0.000001996 0.000002264 42 1 0.000000977 -0.000001507 0.000003145 43 1 0.000001577 -0.000002101 -0.000002195 44 1 -0.000000567 0.000000685 0.000004245 45 1 0.000001059 -0.000001458 -0.000003029 46 1 -0.000000605 0.000000940 -0.000001412 47 1 0.000000580 -0.000000753 -0.000003563 48 1 -0.000001148 0.000001656 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001456 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 0.000000046 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -9.55D-12 DEPred=-1.27D-11 R= 7.51D-01 Trust test= 7.51D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.09351416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.295266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633129 2.627138 2 9 0 -3.562616 -1.017882 1.751504 3 9 0 -6.953657 -0.906176 -1.480697 4 8 0 -0.769905 0.275548 -1.203633 5 7 0 -2.138740 1.986179 0.763988 6 7 0 1.556312 -1.068447 0.257637 7 7 0 -1.855249 2.696682 -0.349372 8 7 0 -3.726372 3.486136 0.631533 9 7 0 8.613563 0.928115 -1.745828 10 6 0 -1.497813 -0.216168 -0.101791 11 6 0 -0.873094 -1.582567 0.305072 12 6 0 -1.381771 0.793726 1.068038 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802280 -2.536252 -0.888866 15 6 0 0.489296 -1.406007 0.914283 16 6 0 -3.934334 -0.803304 0.467791 17 6 0 -3.417791 -0.208302 -1.772192 18 6 0 2.655888 -0.964240 1.077973 19 6 0 -5.274497 -0.973791 0.158919 20 6 0 -4.752359 -0.368212 -2.134178 21 6 0 -3.260865 2.458883 1.325297 22 6 0 2.411825 -1.233736 2.402342 23 6 0 -5.660374 -0.748564 -1.155944 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836135 3.584630 -0.383377 26 6 0 5.139553 -0.645138 1.221758 27 6 0 3.982842 -0.109137 -0.832833 28 6 0 6.342447 -0.258833 0.652498 29 6 0 5.180356 0.278328 -1.413936 30 6 0 6.367809 0.206443 -0.671249 31 6 0 7.605528 0.604015 -1.263511 32 1 0 -1.531106 -2.008903 1.069150 33 1 0 -0.331251 1.063727 1.198442 34 1 0 -1.765292 0.383514 2.000834 35 1 0 -0.133752 -2.135250 -1.652107 36 1 0 -1.794010 -2.674821 -1.327436 37 1 0 -0.424516 -3.511294 -0.570391 38 1 0 -0.985362 1.225215 -1.278103 39 1 0 -2.686366 0.082952 -2.517841 40 1 0 -5.988727 -1.269218 0.918750 41 1 0 -5.088823 -0.202976 -3.151950 42 1 0 -3.686944 2.036009 2.224016 43 1 0 3.095118 -1.209386 3.239905 44 1 0 -2.900642 4.328060 -1.165792 45 1 0 5.137214 -1.017689 2.241094 46 1 0 3.057367 -0.055765 -1.396090 47 1 0 7.264103 -0.319643 1.222212 48 1 0 5.203991 0.638260 -2.437581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454819 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545748 4.266736 6.301748 0.000000 5 N 4.998355 3.467995 6.048782 2.944741 0.000000 6 N 2.562173 5.332694 8.687216 3.058254 4.820844 7 N 5.869885 4.596386 6.344624 2.787404 1.350834 8 N 7.094544 4.644064 5.845451 4.734597 2.188148 9 N 9.345254 12.817082 15.677158 9.421746 11.091921 10 C 3.815817 2.888055 5.669544 1.409145 2.451671 11 C 2.840293 3.105570 6.373360 2.395711 3.814237 12 C 3.593759 2.916356 6.358587 2.409020 1.444781 13 C 4.998345 2.372124 4.137907 2.423556 2.826789 14 C 3.952734 4.110530 6.391154 2.829549 4.997042 15 C 1.749197 4.155668 7.834751 2.983083 4.293726 16 C 5.234939 1.353564 3.594928 3.737806 3.330632 17 C 6.233201 3.618401 3.615846 2.751122 3.589419 18 C 2.536747 6.255104 9.944523 4.298704 5.638441 19 C 6.554625 2.338548 2.347870 4.869163 4.354366 20 C 7.394291 4.115347 2.358422 4.140082 4.557798 21 C 5.883943 3.515765 5.730091 4.167412 1.340777 22 C 1.712541 6.013662 10.143843 5.040278 5.810309 23 C 7.505854 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623684 11.078773 5.079775 6.603553 25 C 7.016622 5.125290 6.190754 3.986496 2.087547 26 C 4.702805 8.726243 12.394238 6.453827 7.752866 27 C 4.966828 8.027363 10.984626 4.782685 6.664379 28 C 6.077176 9.994711 13.481690 7.369962 8.773998 29 C 6.285541 9.388276 12.191874 5.953977 7.824913 30 C 6.759532 10.294758 13.392333 7.157874 8.808446 31 C 8.184086 11.681109 14.638912 8.382086 10.048477 32 H 2.797449 2.361094 6.092766 3.311147 4.052533 33 H 3.241736 3.883387 7.410436 2.565854 2.075255 34 H 3.293182 2.292694 6.379929 3.357240 2.058588 35 H 4.400680 4.958849 6.931890 2.533332 5.181088 36 H 4.822415 3.918327 5.456515 3.125507 5.120333 37 H 3.893446 4.632060 7.088370 3.854928 5.911120 38 H 5.145235 4.566426 6.340696 0.976645 2.465661 39 H 6.426916 4.495215 4.501535 2.331750 3.833089 40 H 6.972802 2.577337 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762140 5.369354 42 H 5.780654 3.092729 5.749154 4.832920 2.128638 43 H 2.449417 6.824766 11.106480 6.073587 6.613249 44 H 7.958342 6.126004 6.627468 4.578682 3.128731 45 H 4.435367 8.713595 12.651218 6.959357 8.009030 46 H 4.893291 7.393050 10.047435 3.846403 5.986234 47 H 6.780830 10.862115 14.484283 8.413338 9.692277 48 H 7.109437 9.856198 12.292653 6.110779 8.122969 6 7 8 9 10 6 N 0.000000 7 N 5.116972 0.000000 8 N 6.985040 2.255330 0.000000 9 N 7.602955 10.708593 12.824559 0.000000 10 C 3.191121 2.945123 4.383069 10.307870 0.000000 11 C 2.483664 4.439019 5.825763 10.025287 1.556553 12 C 3.571662 2.419602 3.596771 10.384730 1.549791 13 C 4.631377 3.311418 4.125780 11.733296 1.531780 14 C 3.005309 5.365016 6.865208 10.069476 2.546771 15 C 1.297557 4.891397 6.464122 8.861604 2.529175 16 C 5.501060 4.152138 4.297599 12.858758 2.570172 17 C 5.440750 3.592337 4.418370 12.084934 2.544919 18 C 1.375819 5.982476 7.793485 6.859209 4.382316 19 C 6.832178 5.042022 4.744577 14.146502 3.860738 20 C 6.783100 4.579558 4.853638 13.434253 3.840023 21 C 6.065242 2.199277 1.324105 12.360304 3.507254 22 C 2.314948 6.420906 7.942948 7.768042 4.753041 23 C 7.360781 5.196080 4.986795 14.384175 4.326846 24 C 2.448970 6.709122 8.678056 5.391744 5.484662 25 C 6.430833 1.323535 1.353611 11.832538 4.039364 26 C 3.734747 7.909707 9.799001 4.832230 6.781625 27 C 2.827975 6.495357 8.631473 4.832498 5.530231 28 C 4.870162 8.771604 10.742735 3.509812 7.876577 29 C 4.212084 7.515415 9.685235 3.509884 6.823796 30 C 5.063464 8.597882 10.693274 2.592093 7.897524 31 C 6.457866 9.732483 11.845243 1.163531 9.213747 32 H 3.327937 4.925424 5.933478 10.929981 2.141521 33 H 2.999029 2.717506 4.209074 9.417899 2.165549 34 H 4.022435 3.298834 3.917536 11.047837 2.202770 35 H 2.764328 5.292281 7.051377 9.268685 2.819046 36 H 4.039499 5.460165 6.747516 11.021514 2.763134 37 H 3.252201 6.374544 7.830129 10.137893 3.497058 38 H 3.752265 1.945369 4.033809 9.614905 1.929741 39 H 5.198973 3.496369 4.752035 11.357760 2.709138 40 H 7.576609 5.867038 5.273911 15.005171 4.724270 41 H 7.518786 5.168990 5.457157 13.820706 4.711580 42 H 6.402814 3.227060 2.154165 12.972647 3.908193 43 H 3.358825 7.255784 8.682411 7.738196 5.766145 44 H 7.142330 2.102566 2.149661 12.019692 4.873401 45 H 4.093841 8.330762 10.071657 5.636196 7.082029 46 H 2.452244 5.727598 7.916781 5.653464 4.738207 47 H 5.836950 9.732969 11.645746 3.491018 8.861990 48 H 4.845886 7.643991 9.863126 3.491092 7.148437 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489371 0.000000 16 C 3.163055 3.070241 1.395389 3.827974 4.486770 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403775 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829125 20 C 4.740600 4.792196 2.440261 4.674861 6.151835 21 C 4.803710 2.523871 3.402007 5.991538 5.400928 22 C 3.912917 4.503592 6.154383 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183458 6.522002 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570225 3.465678 4.006429 6.469720 6.135867 26 C 6.153943 6.679943 8.288188 6.583041 4.722113 27 C 5.200571 5.762599 6.971111 5.365764 4.115719 28 C 7.344182 7.806671 9.382508 7.655689 5.970253 29 C 6.562178 7.034724 8.236533 6.632458 5.501238 30 C 7.522262 7.964045 9.362690 7.679838 6.298477 31 C 8.895428 9.286747 10.656455 8.982922 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187907 2.617943 34 H 2.745377 1.088794 2.861092 4.219335 3.076710 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881455 2.131142 3.614356 4.907271 40 H 5.161830 5.049957 3.426965 5.636673 6.479469 41 H 5.623756 5.704730 3.426533 5.379607 7.006921 42 H 4.969325 2.862407 3.711436 6.238340 5.568111 43 H 4.949668 5.363954 7.153195 5.830698 3.498211 44 H 6.419494 4.448425 4.798491 7.183216 6.978389 45 H 6.339643 6.866910 8.569956 6.883333 4.849160 46 H 4.546823 5.147767 6.111164 4.615947 3.708903 47 H 8.285536 8.718630 10.374657 8.627662 6.868261 48 H 7.027459 7.462292 8.476176 6.967880 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439585 4.090592 6.840096 4.147096 4.710094 22 C 6.648420 7.243112 1.373371 8.011246 8.523771 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709654 1.467740 9.232261 9.085485 25 C 4.602661 4.080866 7.279429 5.197970 4.728866 26 C 9.106531 9.076492 2.508205 10.473303 10.449350 27 C 8.053270 7.460670 2.478545 9.350375 8.835403 28 C 10.292852 10.057034 3.777479 11.649385 11.439941 29 C 9.369546 8.619356 3.758526 10.646390 9.979759 30 C 10.413988 9.856067 4.267157 11.731386 11.230695 31 C 11.753569 11.064908 5.695692 13.054035 12.426611 32 H 2.755106 3.856809 4.315359 3.989105 4.830078 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909209 4.161337 4.713274 4.189206 5.156160 35 H 4.551095 3.809522 4.075131 5.572796 4.968536 36 H 3.362499 2.986333 5.339820 4.149282 3.837070 37 H 4.553005 4.616685 4.323595 5.522059 5.572668 38 H 3.982395 2.866323 4.858345 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347720 4.591193 7.109601 3.980433 5.090112 43 H 7.567212 8.278965 2.219678 8.921795 9.548362 44 H 5.483431 4.605839 7.994870 5.958160 5.140194 45 H 9.245731 9.484180 2.740927 10.617961 10.833673 46 H 7.274390 6.487865 2.665989 8.525302 7.850746 47 H 11.234236 11.094220 4.655314 12.600595 12.476501 48 H 9.696818 8.688760 4.628169 10.915092 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711891 8.834998 0.000000 24 C 7.859898 2.536360 9.745295 0.000000 25 C 2.089800 7.649704 5.229699 8.000075 0.000000 26 C 8.956154 3.029971 11.059050 1.403609 9.169461 27 C 7.982703 3.768179 9.669792 1.403615 7.768164 28 C 10.003112 4.411596 12.148169 2.425137 10.004580 29 C 9.138513 4.951270 10.892314 2.425992 8.732572 30 C 10.088163 5.212570 12.075767 2.799652 9.808547 31 C 11.323470 6.617429 13.335112 4.228213 10.894358 32 H 4.797791 4.233791 4.856991 5.688928 5.924572 33 H 3.247337 3.775205 6.101400 4.630875 3.889929 34 H 2.645798 4.497223 5.139894 5.981286 4.132591 35 H 6.304747 4.871473 5.719495 4.864052 6.452099 36 H 5.961843 5.803190 4.323037 6.375249 6.415449 37 H 6.876157 4.697791 5.948930 5.370469 7.496868 38 H 3.671177 5.579695 5.076068 5.536364 3.129335 39 H 4.554647 7.206485 3.375042 7.309909 4.103671 40 H 4.637376 8.530626 2.164082 9.965338 5.932471 41 H 5.520204 9.390013 2.146713 9.746080 5.204378 42 H 1.080769 6.922284 4.803374 8.247418 3.149698 43 H 7.584223 1.081200 9.807878 2.945858 8.443371 44 H 3.135141 8.478648 5.778264 8.578728 1.081214 45 H 9.135260 2.738689 11.322553 2.164548 9.573060 46 H 7.324579 4.028948 8.748522 2.148134 7.000816 47 H 10.886037 5.076699 13.148449 3.409854 10.946967 48 H 9.440747 5.892828 11.027253 3.411061 8.805935 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512713 8.386274 33 H 5.731532 4.910507 6.825355 6.149730 7.007715 34 H 7.024384 6.427551 8.244153 7.740397 8.562634 35 H 6.187672 4.660761 7.125539 5.841390 6.979678 36 H 7.661090 6.340298 8.715450 7.574322 8.680296 37 H 6.510416 5.573899 7.606954 6.818166 7.743863 38 H 6.874745 5.163507 7.721814 6.239481 7.448173 39 H 8.704007 6.881459 9.575350 7.946200 9.241387 40 H 11.149884 10.190487 12.375364 11.514545 12.545503 41 H 11.133037 9.363878 12.047858 10.426331 11.729275 42 H 9.279015 8.530627 10.407913 9.744390 10.622049 43 H 2.927628 4.311125 4.259504 5.312226 5.292655 44 H 9.750787 8.196458 10.477618 9.042369 10.155613 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322560 3.301125 0.000000 34 H 9.925565 2.578088 1.778482 0.000000 35 H 8.218944 3.061666 4.289299 4.727586 0.000000 36 H 9.955208 2.501238 4.743043 4.520134 1.775669 37 H 9.049740 2.483911 4.905944 4.855760 1.774303 38 H 8.613333 4.033232 2.566557 3.473929 3.486810 39 H 10.381134 4.310104 4.507687 4.621379 3.490810 40 H 13.895145 4.521078 6.126002 4.662599 6.452910 41 H 12.859393 5.808305 6.570002 6.159627 5.525933 42 H 11.905183 4.726803 3.641128 2.544268 6.711848 43 H 6.626687 5.172364 4.590709 5.262719 5.934189 44 H 11.147093 6.857675 4.779879 5.184206 7.047451 45 H 4.583095 6.842693 5.943359 7.047388 6.647484 46 H 4.597680 5.562934 4.412209 5.915243 3.817466 47 H 2.673675 8.957272 7.720342 9.090141 8.141646 48 H 2.673386 8.041528 6.636308 8.266519 6.066369 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133477 4.671953 2.394813 0.000000 40 H 4.961524 6.181011 6.006832 4.954202 0.000000 41 H 4.504959 6.274168 4.731746 2.501129 4.303173 42 H 6.195799 7.016033 4.496751 5.225016 4.233964 43 H 6.849209 5.674941 6.556676 8.261194 9.375904 44 H 7.091622 8.242644 3.648090 4.460369 6.723921 45 H 7.970091 6.712328 7.409541 9.223192 11.207070 46 H 5.513621 4.974532 4.242462 5.853890 9.416091 47 H 9.700360 8.515569 8.757388 10.637759 13.290271 48 H 7.821825 7.237768 6.324318 7.910281 11.839780 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432907 7.586895 0.000000 44 H 5.409551 4.166841 9.274837 0.000000 45 H 11.589672 9.337619 2.281343 10.236749 0.000000 46 H 8.334573 7.935138 4.777521 7.400596 4.298857 47 H 13.105025 11.246250 4.716266 11.429163 2.459481 48 H 10.351812 10.135725 6.332060 8.995396 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932856444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390260090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001342 -0.000001750 -0.000001318 2 9 0.000000930 -0.000001182 0.000001060 3 9 -0.000000623 0.000000889 0.000002680 4 8 -0.000000555 0.000000860 0.000000692 5 7 0.000000201 -0.000000425 0.000002272 6 7 0.000000155 -0.000000175 -0.000001487 7 7 -0.000000067 0.000000214 0.000002609 8 7 0.000000148 -0.000000638 0.000004244 9 7 -0.000000783 0.000001206 -0.000003378 10 6 -0.000000117 0.000000085 0.000000485 11 6 0.000000142 -0.000000233 -0.000000625 12 6 0.000000420 -0.000000840 0.000001152 13 6 -0.000000225 0.000000283 0.000001291 14 6 -0.000000358 0.000000611 -0.000001280 15 6 0.000000424 -0.000000583 -0.000001178 16 6 0.000000294 -0.000000346 0.000001149 17 6 -0.000000799 0.000001103 0.000001537 18 6 0.000000668 -0.000000676 -0.000001822 19 6 0.000000044 -0.000000172 0.000001775 20 6 -0.000000938 0.000001335 0.000001992 21 6 0.000000552 -0.000000827 0.000003251 22 6 0.000001076 -0.000001533 -0.000001909 23 6 -0.000000608 0.000000663 0.000002259 24 6 0.000000267 -0.000000323 -0.000002168 25 6 -0.000000001 0.000000101 0.000003577 26 6 0.000000405 -0.000000761 -0.000002836 27 6 -0.000000355 0.000000505 -0.000001706 28 6 0.000000349 -0.000000321 -0.000003197 29 6 -0.000000560 0.000000978 -0.000002246 30 6 -0.000000329 0.000000469 -0.000002771 31 6 -0.000000626 0.000000899 -0.000003119 32 1 0.000000478 -0.000000740 -0.000000557 33 1 0.000000581 -0.000000796 0.000000854 34 1 0.000000966 -0.000001329 0.000001127 35 1 -0.000000770 0.000001034 -0.000001280 36 1 -0.000000582 0.000000832 -0.000000896 37 1 -0.000000209 0.000000331 -0.000002071 38 1 -0.000000580 0.000000786 0.000001297 39 1 -0.000001196 0.000001612 0.000001309 40 1 0.000000457 -0.000000673 0.000001964 41 1 -0.000001450 0.000002000 0.000002270 42 1 0.000001076 -0.000001521 0.000003021 43 1 0.000001487 -0.000002110 -0.000002204 44 1 -0.000000588 0.000000752 0.000004186 45 1 0.000001071 -0.000001406 -0.000003031 46 1 -0.000000683 0.000000924 -0.000001454 47 1 0.000000581 -0.000000731 -0.000003574 48 1 -0.000001110 0.000001616 -0.000001949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000048 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= 2.05D-11 DEPred=-1.30D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.65292108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 -0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.171481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633111 2.627137 2 9 0 -3.562616 -1.017896 1.751496 3 9 0 -6.953652 -0.906179 -1.480710 4 8 0 -0.769904 0.275568 -1.203622 5 7 0 -2.138753 1.986177 0.764006 6 7 0 1.556317 -1.068444 0.257633 7 7 0 -1.855263 2.696689 -0.349349 8 7 0 -3.726398 3.486121 0.631552 9 7 0 8.613577 0.928074 -1.745840 10 6 0 -1.497814 -0.216160 -0.101787 11 6 0 -0.873091 -1.582560 0.305067 12 6 0 -1.381778 0.793726 1.068049 13 6 0 -2.971743 -0.418638 -0.466324 14 6 0 -0.802275 -2.536238 -0.888876 15 6 0 0.489299 -1.405999 0.914279 16 6 0 -3.934333 -0.803310 0.467785 17 6 0 -3.417788 -0.208287 -1.772192 18 6 0 2.655891 -0.964232 1.077971 19 6 0 -5.274495 -0.973800 0.158908 20 6 0 -4.752355 -0.368200 -2.134182 21 6 0 -3.260885 2.458868 1.325312 22 6 0 2.411824 -1.233719 2.402342 23 6 0 -5.660370 -0.748564 -1.155953 24 6 0 3.943024 -0.572128 0.491622 25 6 0 -2.836157 3.584628 -0.383353 26 6 0 5.139552 -0.645100 1.221770 27 6 0 3.982855 -0.109184 -0.832851 28 6 0 6.342448 -0.258804 0.652507 29 6 0 5.180371 0.278271 -1.413957 30 6 0 6.367817 0.206424 -0.671256 31 6 0 7.605540 0.603984 -1.263522 32 1 0 -1.531102 -2.008903 1.069143 33 1 0 -0.331260 1.063731 1.198455 34 1 0 -1.765298 0.383506 2.000843 35 1 0 -0.133749 -2.135229 -1.652115 36 1 0 -1.794004 -2.674807 -1.327447 37 1 0 -0.424506 -3.511281 -0.570407 38 1 0 -0.985364 1.225234 -1.278087 39 1 0 -2.686363 0.082977 -2.517838 40 1 0 -5.988725 -1.269237 0.918735 41 1 0 -5.088817 -0.202957 -3.151953 42 1 0 -3.686963 2.035984 2.224027 43 1 0 3.095114 -1.209366 3.239906 44 1 0 -2.900667 4.328062 -1.165765 45 1 0 5.137206 -1.017610 2.241120 46 1 0 3.057385 -0.055841 -1.396119 47 1 0 7.264098 -0.319584 1.222233 48 1 0 5.204013 0.638165 -2.437615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545737 4.266734 6.301749 0.000000 5 N 4.998341 3.467993 6.048779 2.944740 0.000000 6 N 2.562173 5.332697 8.687217 3.058257 4.820857 7 N 5.869871 4.596383 6.344620 2.787403 1.350834 8 N 7.094530 4.644057 5.845436 4.734593 2.188148 9 N 9.345255 12.817091 15.677161 9.421755 11.091957 10 C 3.815810 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105567 6.373359 2.395711 3.814237 12 C 3.593745 2.916355 6.358587 2.409019 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826786 14 C 3.952740 4.110525 6.391150 2.829552 4.997042 15 C 1.749197 4.155667 7.834750 2.983080 4.293727 16 C 5.234936 1.353564 3.594927 3.737806 3.330630 17 C 6.233197 3.618400 3.615846 2.751124 3.589416 18 C 2.536747 6.255106 9.944523 4.298703 5.638448 19 C 6.554623 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140084 4.557795 21 C 5.883929 3.515759 5.730081 4.167409 1.340777 22 C 1.712540 6.013661 10.143841 5.040269 5.810303 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623688 11.078774 5.079777 6.603569 25 C 7.016607 5.125285 6.190743 3.986492 2.087547 26 C 4.702805 8.726242 12.394238 6.453822 7.752862 27 C 4.966829 8.027375 10.984630 4.782700 6.664426 28 C 6.077177 9.994713 13.481690 7.369960 8.774003 29 C 6.285542 9.388289 12.191878 5.953992 7.824963 30 C 6.759533 10.294765 13.392335 7.157881 8.808475 31 C 8.184087 11.681118 14.638914 8.382094 10.048510 32 H 2.797451 2.361091 6.092766 3.311147 4.052531 33 H 3.241721 3.883386 7.410436 2.565850 2.075255 34 H 3.293168 2.292696 6.379931 3.357240 2.058589 35 H 4.400686 4.958844 6.931884 2.533334 5.181088 36 H 4.822420 3.918320 5.456510 3.125512 5.120332 37 H 3.893457 4.632055 7.088367 3.854929 5.911120 38 H 5.145222 4.566424 6.340697 0.976644 2.465660 39 H 6.426912 4.495215 4.501535 2.331753 3.833086 40 H 6.972800 2.577338 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762141 5.369350 42 H 5.780640 3.092722 5.749144 4.832917 2.128638 43 H 2.449416 6.824764 11.106478 6.073577 6.613240 44 H 7.958328 6.125998 6.627455 4.578679 3.128731 45 H 4.435366 8.713589 12.651217 6.959347 8.009006 46 H 4.893292 7.393067 10.047442 3.846430 5.986303 47 H 6.780829 10.862113 14.484281 8.413332 9.692271 48 H 7.109439 9.856215 12.292660 6.110802 8.123037 6 7 8 9 10 6 N 0.000000 7 N 5.116984 0.000000 8 N 6.985052 2.255330 0.000000 9 N 7.602954 10.708632 12.824608 0.000000 10 C 3.191126 2.945122 4.383064 10.307881 0.000000 11 C 2.483664 4.439019 5.825759 10.025287 1.556553 12 C 3.571674 2.419601 3.596770 10.384756 1.549791 13 C 4.631380 3.311415 4.125770 11.733304 1.531780 14 C 3.005305 5.365015 6.865202 10.069464 2.546772 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501063 4.152136 4.297589 12.858766 2.570171 17 C 5.440752 3.592333 4.418357 12.084939 2.544919 18 C 1.375819 5.982482 7.793494 6.859209 4.382318 19 C 6.832180 5.042019 4.744564 14.146509 3.860738 20 C 6.783101 4.579554 4.853623 13.434257 3.840023 21 C 6.065254 2.199277 1.324105 12.360346 3.507250 22 C 2.314948 6.420898 7.942943 7.768044 4.753037 23 C 7.360783 5.196077 4.986780 14.384180 4.326845 24 C 2.448970 6.709138 8.678076 5.391745 5.484667 25 C 6.430845 1.323535 1.353612 11.832584 4.039359 26 C 3.734749 7.909702 9.799000 4.832229 6.781623 27 C 2.827972 6.495407 8.631528 4.832498 5.530247 28 C 4.870163 8.771608 10.742744 3.509812 7.876578 29 C 4.212081 7.515469 9.685295 3.509885 6.823812 30 C 5.063464 8.597912 10.693311 2.592093 7.897533 31 C 6.457865 9.732518 11.845287 1.163531 9.213757 32 H 3.327937 4.925423 5.933472 10.929980 2.141521 33 H 2.999044 2.717505 4.209075 9.417929 2.165549 34 H 4.022445 3.298834 3.917536 11.047861 2.202771 35 H 2.764325 5.292281 7.051371 9.268674 2.819046 36 H 4.039496 5.460164 6.747507 11.021504 2.763135 37 H 3.252193 6.374544 7.830122 10.137873 3.497058 38 H 3.752271 1.945368 4.033806 9.614924 1.929741 39 H 5.198975 3.496365 4.752023 11.357764 2.709139 40 H 7.576611 5.867036 5.273900 15.005178 4.724269 41 H 7.518786 5.168985 5.457141 13.820708 4.711580 42 H 6.402825 3.227060 2.154165 12.972687 3.908189 43 H 3.358825 7.255774 8.682404 7.738201 5.766140 44 H 7.142342 2.102566 2.149662 12.019743 4.873397 45 H 4.093846 8.330736 10.071632 5.636195 7.082022 46 H 2.452237 5.727674 7.916858 5.653465 4.738231 47 H 5.836952 9.732960 11.645741 3.491017 8.861988 48 H 4.845882 7.644067 9.863208 3.491092 7.148458 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827970 4.486770 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403782 5.861125 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851784 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803706 2.523871 3.402000 5.991534 5.400928 22 C 3.912917 4.503587 6.154380 4.781120 2.437235 23 C 5.074265 5.062726 2.795203 5.183454 6.522002 24 C 4.924504 5.527328 6.982494 5.318023 3.578016 25 C 5.570222 3.465677 4.006420 6.469716 6.135867 26 C 6.153946 6.679940 8.288187 6.583049 4.722115 27 C 5.200568 5.762635 6.971122 5.365743 4.115717 28 C 7.344184 7.806674 9.382509 7.655692 5.970254 29 C 6.562175 7.034761 8.236544 6.632437 5.501237 30 C 7.522262 7.964066 9.362696 7.679829 6.298477 31 C 8.895427 9.286771 10.656462 8.982911 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088794 2.861093 4.219336 3.076712 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418201 2.703141 3.785984 3.728872 39 H 3.745766 3.881455 2.131143 3.614358 4.907271 40 H 5.161828 5.049957 3.426965 5.636667 6.479469 41 H 5.623757 5.704729 3.426533 5.379606 7.006920 42 H 4.969320 2.862406 3.711428 6.238334 5.568110 43 H 4.949667 5.363946 7.153191 5.830701 3.498211 44 H 6.419491 4.448424 4.798482 7.183212 6.978389 45 H 6.339648 6.866891 8.569952 6.883353 4.849164 46 H 4.546817 5.147821 6.111180 4.615911 3.708899 47 H 8.285539 8.718625 10.374655 8.627671 6.868263 48 H 7.027455 7.462341 8.476191 6.967849 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439577 4.090583 6.840105 4.147088 4.710084 22 C 6.648419 7.243109 1.373371 8.011245 8.523768 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880784 7.709656 1.467740 9.232264 9.085486 25 C 4.602654 4.080855 7.279436 5.197961 4.728854 26 C 9.106531 9.076490 2.508205 10.473303 10.449349 27 C 8.053281 7.460677 2.478545 9.350384 8.835408 28 C 10.292853 10.057033 3.777479 11.649386 11.439940 29 C 9.369557 8.619363 3.758526 10.646399 9.979764 30 C 10.413994 9.856070 4.267157 11.731391 11.230698 31 C 11.753576 11.064912 5.695692 13.054041 12.426614 32 H 2.755105 3.856810 4.315359 3.989104 4.830079 33 H 4.123331 4.468718 3.612509 5.446812 5.718652 34 H 2.909212 4.161338 4.713279 4.189208 5.156161 35 H 4.551090 3.809519 4.075132 5.572790 4.968531 36 H 3.362493 2.986334 5.339819 4.149276 3.837069 37 H 4.553002 4.616686 4.323593 5.522055 5.572667 38 H 3.982395 2.866323 4.858345 5.029647 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347711 4.591185 7.109610 3.980424 5.090102 43 H 7.567210 8.278961 2.219678 8.921793 9.548359 44 H 5.483423 4.605827 7.994878 5.958151 5.140181 45 H 9.245726 9.484177 2.740928 10.617958 10.833670 46 H 7.274404 6.487876 2.665988 8.525314 7.850754 47 H 11.234235 11.094218 4.655314 12.600594 12.476499 48 H 9.696833 8.688770 4.628169 10.915104 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711881 8.834996 0.000000 24 C 7.859916 2.536360 9.745297 0.000000 25 C 2.089800 7.649697 5.229688 8.000094 0.000000 26 C 8.956152 3.029970 11.059050 1.403609 9.169457 27 C 7.982752 3.768182 9.669798 1.403615 7.768218 28 C 10.003120 4.411596 12.148170 2.425137 10.004587 29 C 9.138567 4.951273 10.892320 2.425993 8.732632 30 C 10.088196 5.212571 12.075770 2.799652 9.808583 31 C 11.323508 6.617430 13.335116 4.228213 10.894401 32 H 4.797786 4.233792 4.856991 5.688928 5.924567 33 H 3.247338 3.775199 6.101399 4.630891 3.889929 34 H 2.645799 4.497218 5.139896 5.981298 4.132591 35 H 6.304743 4.871477 5.719490 4.864049 6.452095 36 H 5.961836 5.803193 4.323033 6.375246 6.415444 37 H 6.876152 4.697797 5.948927 5.370460 7.496863 38 H 3.671176 5.579686 5.076069 5.536370 3.129332 39 H 4.554640 7.206481 3.375042 7.309910 4.103660 40 H 4.637368 8.530626 2.164082 9.965341 5.932463 41 H 5.520195 9.390010 2.146713 9.746080 5.204365 42 H 1.080769 6.922280 4.803364 8.247435 3.149698 43 H 7.584217 1.081200 9.807876 2.945859 8.443362 44 H 3.135141 8.478641 5.778251 8.578747 1.081214 45 H 9.135236 2.738686 11.322550 2.164548 9.573034 46 H 7.324649 4.028951 8.748531 2.148133 7.000896 47 H 10.886032 5.076698 13.148448 3.409854 10.946960 48 H 9.440820 5.892831 11.027262 3.411061 8.806019 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512711 8.386274 33 H 5.731529 4.910552 6.825359 6.149774 7.007741 34 H 7.024381 6.427583 8.244156 7.740430 8.562653 35 H 6.187681 4.660738 7.125544 5.841368 6.979670 36 H 7.661097 6.340280 8.715453 7.574303 8.680288 37 H 6.510425 5.573865 7.606956 6.818132 7.743846 38 H 6.874738 5.163537 7.721812 6.239511 7.448188 39 H 8.704005 6.881466 9.575350 7.946207 9.241390 40 H 11.149884 10.190495 12.375366 11.514554 12.545509 41 H 11.133035 9.363880 12.047856 10.426334 11.729276 42 H 9.279014 8.530672 10.407921 9.744440 10.622080 43 H 2.927626 4.311130 4.259504 5.312231 5.292659 44 H 9.750783 8.196515 10.477625 9.042433 10.155651 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322588 3.301125 0.000000 34 H 9.925587 2.578087 1.778482 0.000000 35 H 8.218934 3.061666 4.289302 4.727587 0.000000 36 H 9.955198 2.501237 4.743044 4.520134 1.775669 37 H 9.049721 2.483912 4.905946 4.855760 1.774302 38 H 8.613350 4.033232 2.566553 3.473929 3.486812 39 H 10.381138 4.310107 4.507686 4.621381 3.490810 40 H 13.895151 4.521077 6.126002 4.662602 6.452904 41 H 12.859394 5.808307 6.570000 6.159629 5.525929 42 H 11.905219 4.726796 3.641129 2.544267 6.711843 43 H 6.626691 5.172364 4.590701 5.262711 5.934194 44 H 11.147138 6.857671 4.779879 5.184206 7.047447 45 H 4.583094 6.842699 5.943337 7.047370 6.647505 46 H 4.597680 5.562929 4.412275 5.915289 3.817424 47 H 2.673674 8.957275 7.720336 9.090135 8.141657 48 H 2.673386 8.041523 6.636367 8.266562 6.066336 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821819 0.000000 39 H 3.133482 4.671955 2.394814 0.000000 40 H 4.961517 6.181006 6.006832 4.954202 0.000000 41 H 4.504959 6.274168 4.731747 2.501128 4.303173 42 H 6.195790 7.016027 4.496749 5.225009 4.233955 43 H 6.849212 5.674947 6.556664 8.261190 9.375903 44 H 7.091616 8.242640 3.648088 4.460357 6.723913 45 H 7.970109 6.712356 7.409523 9.223189 11.207068 46 H 5.513590 4.974478 4.242512 5.853902 9.416102 47 H 9.700369 8.515581 8.757379 10.637757 13.290270 48 H 7.821797 7.237721 6.324362 7.910291 11.839792 41 42 43 44 45 41 H 0.000000 42 H 5.989926 0.000000 43 H 10.432903 7.586890 0.000000 44 H 5.409536 4.166842 9.274829 0.000000 45 H 11.589670 9.337596 2.281333 10.236722 0.000000 46 H 8.334578 7.935201 4.777528 7.400679 4.298856 47 H 13.105022 11.246246 4.716264 11.429156 2.459480 48 H 10.351817 10.135791 6.332067 8.995487 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934222876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391626108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2117 1087. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 980. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001179 -0.000001703 -0.000001432 2 9 0.000000758 -0.000001213 0.000000996 3 9 -0.000000717 0.000000884 0.000002664 4 8 -0.000000550 0.000000689 0.000000471 5 7 0.000000486 -0.000000605 0.000002357 6 7 0.000000138 -0.000000171 -0.000001308 7 7 -0.000000314 0.000000165 0.000002711 8 7 0.000000353 -0.000000315 0.000003855 9 7 -0.000000837 0.000001224 -0.000003373 10 6 0.000000016 0.000000014 0.000000663 11 6 0.000000199 -0.000000245 -0.000000598 12 6 0.000000561 -0.000000636 0.000001226 13 6 -0.000000175 0.000000233 0.000001013 14 6 -0.000000404 0.000000528 -0.000001229 15 6 0.000000475 -0.000000625 -0.000001103 16 6 0.000000206 -0.000000367 0.000001483 17 6 -0.000000824 0.000001122 0.000001432 18 6 0.000000428 -0.000000686 -0.000001831 19 6 0.000000107 -0.000000173 0.000001892 20 6 -0.000001012 0.000001337 0.000002006 21 6 0.000000648 -0.000000996 0.000003084 22 6 0.000001195 -0.000001595 -0.000001941 23 6 -0.000000435 0.000000695 0.000002116 24 6 0.000000194 -0.000000278 -0.000002203 25 6 -0.000000333 0.000000303 0.000003802 26 6 0.000000715 -0.000000767 -0.000002754 27 6 -0.000000399 0.000000613 -0.000002028 28 6 0.000000296 -0.000000427 -0.000003005 29 6 -0.000000755 0.000000958 -0.000002180 30 6 -0.000000285 0.000000498 -0.000002809 31 6 -0.000000521 0.000000896 -0.000003136 32 1 0.000000569 -0.000000723 -0.000000588 33 1 0.000000540 -0.000000814 0.000000898 34 1 0.000000917 -0.000001351 0.000001086 35 1 -0.000000709 0.000001096 -0.000001335 36 1 -0.000000583 0.000000840 -0.000000884 37 1 -0.000000228 0.000000371 -0.000002079 38 1 -0.000000615 0.000000836 0.000001273 39 1 -0.000001140 0.000001604 0.000001354 40 1 0.000000448 -0.000000680 0.000002008 41 1 -0.000001459 0.000001997 0.000002265 42 1 0.000000977 -0.000001508 0.000003143 43 1 0.000001560 -0.000002107 -0.000002211 44 1 -0.000000574 0.000000691 0.000004245 45 1 0.000001064 -0.000001452 -0.000003036 46 1 -0.000000599 0.000000940 -0.000001416 47 1 0.000000586 -0.000000752 -0.000003558 48 1 -0.000001147 0.000001655 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000042 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 5.46D-12 DEPred=-9.17D-12 R=-5.95D-01 Trust test=-5.95D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.30724134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 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2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01168 -0.00000 0.00000 0.00000 0.00000 -1.01167 D11 1.06825 0.00000 0.00000 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0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.425826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633126 2.627138 2 9 0 -3.562616 -1.017882 1.751504 3 9 0 -6.953657 -0.906178 -1.480698 4 8 0 -0.769905 0.275550 -1.203632 5 7 0 -2.138741 1.986179 0.763990 6 7 0 1.556313 -1.068446 0.257637 7 7 0 -1.855251 2.696683 -0.349370 8 7 0 -3.726375 3.486135 0.631534 9 7 0 8.613565 0.928110 -1.745829 10 6 0 -1.497814 -0.216167 -0.101791 11 6 0 -0.873094 -1.582566 0.305072 12 6 0 -1.381772 0.793727 1.068039 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802280 -2.536251 -0.888866 15 6 0 0.489297 -1.406005 0.914283 16 6 0 -3.934334 -0.803305 0.467791 17 6 0 -3.417791 -0.208302 -1.772192 18 6 0 2.655889 -0.964239 1.077973 19 6 0 -5.274497 -0.973792 0.158918 20 6 0 -4.752359 -0.368212 -2.134178 21 6 0 -3.260868 2.458882 1.325297 22 6 0 2.411825 -1.233734 2.402342 23 6 0 -5.660374 -0.748565 -1.155945 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836138 3.584630 -0.383375 26 6 0 5.139554 -0.645138 1.221759 27 6 0 3.982843 -0.109138 -0.832834 28 6 0 6.342448 -0.258833 0.652498 29 6 0 5.180357 0.278326 -1.413936 30 6 0 6.367810 0.206441 -0.671249 31 6 0 7.605530 0.604011 -1.263512 32 1 0 -1.531105 -2.008903 1.069150 33 1 0 -0.331252 1.063728 1.198443 34 1 0 -1.765293 0.383514 2.000835 35 1 0 -0.133752 -2.135248 -1.652107 36 1 0 -1.794009 -2.674820 -1.327436 37 1 0 -0.424514 -3.511293 -0.570391 38 1 0 -0.985363 1.225217 -1.278102 39 1 0 -2.686366 0.082954 -2.517841 40 1 0 -5.988727 -1.269220 0.918749 41 1 0 -5.088822 -0.202976 -3.151950 42 1 0 -3.686947 2.036007 2.224016 43 1 0 3.095118 -1.209384 3.239905 44 1 0 -2.900645 4.328060 -1.165791 45 1 0 5.137214 -1.017687 2.241095 46 1 0 3.057368 -0.055767 -1.396091 47 1 0 7.264104 -0.319643 1.222213 48 1 0 5.203993 0.638256 -2.437582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454818 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545747 4.266735 6.301748 0.000000 5 N 4.998354 3.467995 6.048782 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058255 4.820846 7 N 5.869884 4.596386 6.344624 2.787404 1.350834 8 N 7.094543 4.644063 5.845450 4.734597 2.188148 9 N 9.345254 12.817083 15.677158 9.421747 11.091925 10 C 3.815817 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373360 2.395711 3.814237 12 C 3.593758 2.916356 6.358587 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826789 14 C 3.952735 4.110530 6.391153 2.829549 4.997042 15 C 1.749197 4.155668 7.834750 2.983082 4.293726 16 C 5.234939 1.353564 3.594928 3.737806 3.330631 17 C 6.233201 3.618401 3.615846 2.751122 3.589419 18 C 2.536747 6.255104 9.944523 4.298705 5.638442 19 C 6.554625 2.338548 2.347870 4.869163 4.354366 20 C 7.394291 4.115347 2.358422 4.140082 4.557798 21 C 5.883942 3.515764 5.730090 4.167411 1.340777 22 C 1.712541 6.013662 10.143843 5.040277 5.810309 23 C 7.505854 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623685 11.078773 5.079775 6.603555 25 C 7.016621 5.125290 6.190754 3.986496 2.087547 26 C 4.702805 8.726244 12.394239 6.453827 7.752868 27 C 4.966828 8.027364 10.984626 4.782686 6.664382 28 C 6.077176 9.994712 13.481691 7.369963 8.774001 29 C 6.285541 9.388277 12.191874 5.953978 7.824917 30 C 6.759532 10.294759 13.392333 7.157875 8.808450 31 C 8.184086 11.681111 14.638912 8.382087 10.048481 32 H 2.797449 2.361094 6.092766 3.311147 4.052533 33 H 3.241735 3.883387 7.410436 2.565853 2.075255 34 H 3.293181 2.292695 6.379929 3.357240 2.058589 35 H 4.400681 4.958849 6.931890 2.533332 5.181088 36 H 4.822415 3.918327 5.456514 3.125508 5.120333 37 H 3.893447 4.632060 7.088369 3.854928 5.911120 38 H 5.145234 4.566425 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331750 3.833089 40 H 6.972802 2.577337 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762140 5.369354 42 H 5.780653 3.092728 5.749153 4.832920 2.128638 43 H 2.449417 6.824766 11.106480 6.073586 6.613249 44 H 7.958341 6.126003 6.627467 4.578682 3.128731 45 H 4.435367 8.713595 12.651218 6.959358 8.009031 46 H 4.893291 7.393051 10.047436 3.846404 5.986237 47 H 6.780830 10.862115 14.484283 8.413339 9.692279 48 H 7.109437 9.856200 12.292654 6.110781 8.122974 6 7 8 9 10 6 N 0.000000 7 N 5.116974 0.000000 8 N 6.985041 2.255330 0.000000 9 N 7.602955 10.708597 12.824565 0.000000 10 C 3.191122 2.945123 4.383068 10.307871 0.000000 11 C 2.483664 4.439019 5.825763 10.025287 1.556553 12 C 3.571664 2.419602 3.596771 10.384733 1.549791 13 C 4.631378 3.311418 4.125779 11.733297 1.531780 14 C 3.005308 5.365016 6.865208 10.069474 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501060 4.152138 4.297598 12.858759 2.570172 17 C 5.440750 3.592337 4.418369 12.084935 2.544919 18 C 1.375819 5.982477 7.793486 6.859209 4.382317 19 C 6.832179 5.042022 4.744576 14.146503 3.860738 20 C 6.783100 4.579558 4.853637 13.434254 3.840023 21 C 6.065243 2.199277 1.324105 12.360309 3.507253 22 C 2.314948 6.420906 7.942948 7.768042 4.753041 23 C 7.360781 5.196080 4.986794 14.384176 4.326846 24 C 2.448970 6.709124 8.678058 5.391744 5.484662 25 C 6.430835 1.323535 1.353611 11.832543 4.039363 26 C 3.734747 7.909709 9.799004 4.832230 6.781626 27 C 2.827975 6.495360 8.631477 4.832498 5.530233 28 C 4.870162 8.771607 10.742738 3.509812 7.876578 29 C 4.212084 7.515419 9.685240 3.509885 6.823798 30 C 5.063464 8.597885 10.693278 2.592093 7.897526 31 C 6.457866 9.732487 11.845248 1.163531 9.213748 32 H 3.327937 4.925424 5.933478 10.929981 2.141521 33 H 2.999030 2.717506 4.209074 9.417902 2.165549 34 H 4.022436 3.298834 3.917536 11.047840 2.202770 35 H 2.764328 5.292281 7.051376 9.268684 2.819046 36 H 4.039499 5.460165 6.747515 11.021513 2.763134 37 H 3.252200 6.374544 7.830128 10.137891 3.497058 38 H 3.752266 1.945369 4.033808 9.614908 1.929741 39 H 5.198973 3.496369 4.752034 11.357761 2.709138 40 H 7.576609 5.867038 5.273910 15.005172 4.724270 41 H 7.518786 5.168990 5.457156 13.820707 4.711580 42 H 6.402816 3.227060 2.154165 12.972652 3.908192 43 H 3.358825 7.255784 8.682411 7.738197 5.766145 44 H 7.142332 2.102566 2.149661 12.019698 4.873400 45 H 4.093841 8.330763 10.071659 5.636196 7.082029 46 H 2.452244 5.727602 7.916786 5.653464 4.738208 47 H 5.836950 9.732971 11.645749 3.491018 8.861991 48 H 4.845886 7.643996 9.863131 3.491092 7.148438 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827974 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403776 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829125 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803709 2.523871 3.402007 5.991538 5.400928 22 C 3.912917 4.503592 6.154383 4.781117 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527316 6.982491 5.318026 3.578016 25 C 5.570225 3.465678 4.006428 6.469720 6.135867 26 C 6.153943 6.679944 8.288188 6.583041 4.722113 27 C 5.200571 5.762601 6.971112 5.365763 4.115719 28 C 7.344182 7.806672 9.382509 7.655689 5.970253 29 C 6.562178 7.034727 8.236534 6.632457 5.501238 30 C 7.522262 7.964047 9.362691 7.679837 6.298477 31 C 8.895428 9.286750 10.656456 8.982921 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187908 2.617944 34 H 2.745378 1.088794 2.861092 4.219335 3.076710 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881455 2.131143 3.614356 4.907270 40 H 5.161830 5.049957 3.426965 5.636672 6.479469 41 H 5.623756 5.704730 3.426533 5.379606 7.006921 42 H 4.969324 2.862407 3.711435 6.238339 5.568111 43 H 4.949668 5.363953 7.153195 5.830698 3.498211 44 H 6.419494 4.448425 4.798490 7.183216 6.978389 45 H 6.339643 6.866910 8.569957 6.883333 4.849160 46 H 4.546823 5.147770 6.111165 4.615946 3.708903 47 H 8.285536 8.718631 10.374658 8.627661 6.868261 48 H 7.027459 7.462295 8.476177 6.967878 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439584 4.090591 6.840098 4.147095 4.710093 22 C 6.648420 7.243112 1.373371 8.011246 8.523771 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602661 4.080865 7.279430 5.197970 4.728865 26 C 9.106532 9.076492 2.508205 10.473304 10.449351 27 C 8.053271 7.460671 2.478545 9.350376 8.835404 28 C 10.292852 10.057034 3.777479 11.649386 11.439941 29 C 9.369547 8.619356 3.758526 10.646391 9.979760 30 C 10.413988 9.856067 4.267157 11.731386 11.230696 31 C 11.753570 11.064909 5.695692 13.054036 12.426612 32 H 2.755106 3.856809 4.315359 3.989105 4.830078 33 H 4.123331 4.468719 3.612502 5.446813 5.718653 34 H 2.909210 4.161337 4.713275 4.189206 5.156160 35 H 4.551094 3.809522 4.075131 5.572795 4.968535 36 H 3.362499 2.986333 5.339819 4.149281 3.837070 37 H 4.553005 4.616685 4.323595 5.522058 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347719 4.591192 7.109603 3.980432 5.090111 43 H 7.567212 8.278965 2.219678 8.921795 9.548362 44 H 5.483431 4.605838 7.994872 5.958160 5.140194 45 H 9.245731 9.484180 2.740927 10.617961 10.833673 46 H 7.274390 6.487866 2.665989 8.525303 7.850747 47 H 11.234237 11.094220 4.655314 12.600595 12.476501 48 H 9.696819 8.688760 4.628169 10.915093 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853823 0.000000 23 C 4.711890 8.834998 0.000000 24 C 7.859900 2.536360 9.745296 0.000000 25 C 2.089800 7.649704 5.229698 8.000078 0.000000 26 C 8.956156 3.029971 11.059051 1.403609 9.169463 27 C 7.982706 3.768179 9.669793 1.403615 7.768168 28 C 10.003115 4.411596 12.148170 2.425137 10.004583 29 C 9.138518 4.951270 10.892314 2.425992 8.732577 30 C 10.088167 5.212570 12.075767 2.799652 9.808551 31 C 11.323474 6.617429 13.335113 4.228213 10.894363 32 H 4.797790 4.233791 4.856991 5.688928 5.924571 33 H 3.247337 3.775205 6.101400 4.630877 3.889929 34 H 2.645798 4.497223 5.139894 5.981288 4.132591 35 H 6.304746 4.871473 5.719494 4.864052 6.452098 36 H 5.961842 5.803190 4.323036 6.375249 6.415449 37 H 6.876156 4.697791 5.948929 5.370468 7.496867 38 H 3.671177 5.579695 5.076068 5.536365 3.129335 39 H 4.554646 7.206485 3.375042 7.309909 4.103670 40 H 4.637375 8.530626 2.164082 9.965339 5.932470 41 H 5.520204 9.390013 2.146713 9.746080 5.204378 42 H 1.080769 6.922285 4.803373 8.247420 3.149698 43 H 7.584223 1.081200 9.807878 2.945858 8.443371 44 H 3.135141 8.478648 5.778263 8.578731 1.081214 45 H 9.135261 2.738689 11.322553 2.164548 9.573061 46 H 7.324583 4.028948 8.748523 2.148134 7.000820 47 H 10.886039 5.076699 13.148449 3.409854 10.946969 48 H 9.440752 5.892828 11.027254 3.411061 8.805940 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810348 6.134352 8.076459 7.512713 8.386274 33 H 5.731534 4.910510 6.825357 6.149733 7.007718 34 H 7.024385 6.427553 8.244154 7.740399 8.562636 35 H 6.187672 4.660760 7.125539 5.841389 6.979677 36 H 7.661090 6.340297 8.715450 7.574321 8.680296 37 H 6.510415 5.573897 7.606953 6.818164 7.743861 38 H 6.874746 5.163510 7.721815 6.239483 7.448175 39 H 8.704007 6.881460 9.575351 7.946200 9.241387 40 H 11.149885 10.190488 12.375365 11.514546 12.545504 41 H 11.133037 9.363878 12.047858 10.426331 11.729276 42 H 9.279017 8.530630 10.407916 9.744394 10.622052 43 H 2.927628 4.311125 4.259504 5.312226 5.292655 44 H 9.750789 8.196462 10.477621 9.042374 10.155617 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322564 3.301125 0.000000 34 H 9.925568 2.578088 1.778482 0.000000 35 H 8.218944 3.061666 4.289299 4.727586 0.000000 36 H 9.955207 2.501238 4.743043 4.520134 1.775669 37 H 9.049738 2.483911 4.905944 4.855760 1.774303 38 H 8.613335 4.033232 2.566557 3.473929 3.486810 39 H 10.381134 4.310104 4.507687 4.621379 3.490810 40 H 13.895146 4.521078 6.126002 4.662600 6.452909 41 H 12.859393 5.808305 6.570002 6.159628 5.525932 42 H 11.905187 4.726803 3.641128 2.544268 6.711847 43 H 6.626687 5.172364 4.590709 5.262718 5.934190 44 H 11.147098 6.857675 4.779879 5.184206 7.047451 45 H 4.583095 6.842693 5.943360 7.047388 6.647484 46 H 4.597680 5.562934 4.412212 5.915245 3.817464 47 H 2.673675 8.957272 7.720344 9.090142 8.141646 48 H 2.673386 8.041528 6.636312 8.266522 6.066368 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133477 4.671952 2.394813 0.000000 40 H 4.961524 6.181011 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195798 7.016033 4.496751 5.225016 4.233963 43 H 6.849209 5.674941 6.556675 8.261194 9.375904 44 H 7.091622 8.242644 3.648090 4.460369 6.723920 45 H 7.970091 6.712328 7.409542 9.223192 11.207070 46 H 5.513620 4.974530 4.242465 5.853891 9.416092 47 H 9.700359 8.515568 8.757389 10.637759 13.290271 48 H 7.821824 7.237766 6.324321 7.910282 11.839780 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432907 7.586896 0.000000 44 H 5.409551 4.166841 9.274837 0.000000 45 H 11.589672 9.337620 2.281343 10.236750 0.000000 46 H 8.334574 7.935141 4.777522 7.400601 4.298856 47 H 13.105025 11.246253 4.716266 11.429165 2.459481 48 H 10.351813 10.135729 6.332060 8.995402 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932571852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389975467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 4.90D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001331 -0.000001759 -0.000001311 2 9 0.000000913 -0.000001182 0.000001016 3 9 -0.000000648 0.000000884 0.000002672 4 8 -0.000000544 0.000000858 0.000000678 5 7 0.000000210 -0.000000463 0.000002275 6 7 0.000000203 -0.000000157 -0.000001458 7 7 -0.000000055 0.000000218 0.000002626 8 7 0.000000191 -0.000000615 0.000004210 9 7 -0.000000853 0.000001191 -0.000003346 10 6 -0.000000125 0.000000068 0.000000484 11 6 0.000000105 -0.000000209 -0.000000602 12 6 0.000000421 -0.000000814 0.000001149 13 6 -0.000000256 0.000000276 0.000001291 14 6 -0.000000360 0.000000592 -0.000001281 15 6 0.000000436 -0.000000587 -0.000001181 16 6 0.000000297 -0.000000345 0.000001176 17 6 -0.000000773 0.000001101 0.000001564 18 6 0.000000600 -0.000000703 -0.000001843 19 6 0.000000099 -0.000000173 0.000001816 20 6 -0.000000947 0.000001340 0.000001972 21 6 0.000000567 -0.000000845 0.000003243 22 6 0.000001102 -0.000001515 -0.000001932 23 6 -0.000000604 0.000000669 0.000002249 24 6 0.000000271 -0.000000323 -0.000002157 25 6 -0.000000079 0.000000118 0.000003595 26 6 0.000000394 -0.000000760 -0.000002841 27 6 -0.000000383 0.000000501 -0.000001702 28 6 0.000000324 -0.000000391 -0.000003011 29 6 -0.000000730 0.000000973 -0.000002324 30 6 -0.000000436 0.000000433 -0.000002718 31 6 -0.000000296 0.000000998 -0.000003274 32 1 0.000000488 -0.000000738 -0.000000561 33 1 0.000000585 -0.000000795 0.000000859 34 1 0.000000961 -0.000001336 0.000001125 35 1 -0.000000759 0.000001042 -0.000001291 36 1 -0.000000580 0.000000835 -0.000000894 37 1 -0.000000209 0.000000337 -0.000002070 38 1 -0.000000582 0.000000785 0.000001301 39 1 -0.000001193 0.000001615 0.000001308 40 1 0.000000450 -0.000000676 0.000001962 41 1 -0.000001455 0.000002002 0.000002264 42 1 0.000001070 -0.000001517 0.000003022 43 1 0.000001486 -0.000002105 -0.000002204 44 1 -0.000000579 0.000000742 0.000004193 45 1 0.000001075 -0.000001388 -0.000003036 46 1 -0.000000656 0.000000914 -0.000001452 47 1 0.000000610 -0.000000711 -0.000003577 48 1 -0.000001086 0.000001616 -0.000001982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004210 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000054 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.32D-11 DEPred=-8.43D-12 R= 2.75D+00 Trust test= 2.75D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.74604953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 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2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 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D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.141517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633103 2.627136 2 9 0 -3.562617 -1.017905 1.751492 3 9 0 -6.953649 -0.906180 -1.480719 4 8 0 -0.769903 0.275578 -1.203616 5 7 0 -2.138759 1.986176 0.764016 6 7 0 1.556319 -1.068444 0.257632 7 7 0 -1.855269 2.696692 -0.349335 8 7 0 -3.726409 3.486114 0.631563 9 7 0 8.613583 0.928055 -1.745848 10 6 0 -1.497815 -0.216156 -0.101785 11 6 0 -0.873090 -1.582556 0.305065 12 6 0 -1.381783 0.793725 1.068056 13 6 0 -2.971742 -0.418635 -0.466324 14 6 0 -0.802272 -2.536230 -0.888882 15 6 0 0.489300 -1.405996 0.914277 16 6 0 -3.934332 -0.803314 0.467781 17 6 0 -3.417786 -0.208279 -1.772192 18 6 0 2.655893 -0.964229 1.077970 19 6 0 -5.274494 -0.973806 0.158902 20 6 0 -4.752352 -0.368192 -2.134184 21 6 0 -3.260894 2.458861 1.325321 22 6 0 2.411824 -1.233712 2.402341 23 6 0 -5.660368 -0.748563 -1.155959 24 6 0 3.943026 -0.572129 0.491621 25 6 0 -2.836166 3.584628 -0.383339 26 6 0 5.139550 -0.645075 1.221777 27 6 0 3.982862 -0.109213 -0.832863 28 6 0 6.342447 -0.258785 0.652513 29 6 0 5.180379 0.278236 -1.413970 30 6 0 6.367822 0.206413 -0.671261 31 6 0 7.605545 0.603969 -1.263528 32 1 0 -1.531100 -2.008903 1.069139 33 1 0 -0.331265 1.063732 1.198464 34 1 0 -1.765302 0.383501 2.000848 35 1 0 -0.133747 -2.135218 -1.652120 36 1 0 -1.794001 -2.674800 -1.327452 37 1 0 -0.424501 -3.511273 -0.570417 38 1 0 -0.985365 1.225244 -1.278077 39 1 0 -2.686361 0.082990 -2.517836 40 1 0 -5.988725 -1.269247 0.918727 41 1 0 -5.088813 -0.202945 -3.151955 42 1 0 -3.686974 2.035972 2.224033 43 1 0 3.095113 -1.209358 3.239907 44 1 0 -2.900676 4.328065 -1.165748 45 1 0 5.137201 -1.017561 2.241137 46 1 0 3.057395 -0.055889 -1.396137 47 1 0 7.264094 -0.319545 1.222246 48 1 0 5.204025 0.638108 -2.437636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454813 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545732 4.266733 6.301750 0.000000 5 N 4.998333 3.467993 6.048778 2.944740 0.000000 6 N 2.562173 5.332698 8.687217 3.058259 4.820863 7 N 5.869863 4.596384 6.344619 2.787402 1.350834 8 N 7.094523 4.644056 5.845431 4.734592 2.188148 9 N 9.345256 12.817097 15.677163 9.421760 11.091975 10 C 3.815806 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395710 3.814237 12 C 3.593738 2.916355 6.358586 2.409018 1.444781 13 C 4.998338 2.372123 4.137907 2.423557 2.826785 14 C 3.952744 4.110522 6.391148 2.829552 4.997041 15 C 1.749197 4.155668 7.834750 2.983078 4.293728 16 C 5.234935 1.353564 3.594927 3.737805 3.330629 17 C 6.233195 3.618400 3.615846 2.751124 3.589414 18 C 2.536747 6.255108 9.944523 4.298701 5.638452 19 C 6.554622 2.338549 2.347869 4.869163 4.354364 20 C 7.394287 4.115346 2.358422 4.140084 4.557794 21 C 5.883923 3.515758 5.730078 4.167408 1.340777 22 C 1.712540 6.013661 10.143841 5.040265 5.810300 23 C 7.505851 3.595327 1.342716 4.996777 4.854568 24 C 3.975753 7.623691 11.078774 5.079777 6.603577 25 C 7.016599 5.125285 6.190740 3.986491 2.087546 26 C 4.702805 8.726242 12.394237 6.453818 7.752858 27 C 4.966830 8.027382 10.984632 4.782708 6.664452 28 C 6.077177 9.994714 13.481690 7.369958 8.774003 29 C 6.285543 9.388296 12.191880 5.954000 7.824990 30 C 6.759534 10.294770 13.392336 7.157884 8.808490 31 C 8.184088 11.681124 14.638916 8.382098 10.048527 32 H 2.797451 2.361090 6.092767 3.311147 4.052531 33 H 3.241713 3.883386 7.410435 2.565849 2.075255 34 H 3.293162 2.292696 6.379931 3.357239 2.058589 35 H 4.400689 4.958841 6.931881 2.533335 5.181088 36 H 4.822423 3.918316 5.456507 3.125514 5.120331 37 H 3.893463 4.632053 7.088366 3.854930 5.911120 38 H 5.145216 4.566424 6.340697 0.976644 2.465660 39 H 6.426910 4.495215 4.501535 2.331754 3.833085 40 H 6.972800 2.577338 2.611558 5.841825 5.044199 41 H 8.346995 5.199734 2.600997 4.762142 5.369348 42 H 5.780634 3.092721 5.749140 4.832915 2.128637 43 H 2.449415 6.824764 11.106477 6.073572 6.613236 44 H 7.958320 6.125998 6.627452 4.578677 3.128730 45 H 4.435366 8.713586 12.651216 6.959340 8.008989 46 H 4.893293 7.393077 10.047445 3.846445 5.986343 47 H 6.780829 10.862112 14.484280 8.413328 9.692263 48 H 7.109440 9.856225 12.292662 6.110814 8.123075 6 7 8 9 10 6 N 0.000000 7 N 5.116990 0.000000 8 N 6.985058 2.255330 0.000000 9 N 7.602954 10.708650 12.824631 0.000000 10 C 3.191129 2.945121 4.383062 10.307887 0.000000 11 C 2.483664 4.439018 5.825758 10.025287 1.556553 12 C 3.571680 2.419601 3.596770 10.384770 1.549791 13 C 4.631382 3.311414 4.125766 11.733308 1.531780 14 C 3.005302 5.365015 6.865199 10.069458 2.546771 15 C 1.297557 4.891397 6.464122 8.861604 2.529175 16 C 5.501064 4.152135 4.297587 12.858770 2.570171 17 C 5.440753 3.592331 4.418352 12.084941 2.544919 18 C 1.375819 5.982485 7.793498 6.859210 4.382319 19 C 6.832181 5.042019 4.744561 14.146513 3.860738 20 C 6.783101 4.579552 4.853617 13.434258 3.840023 21 C 6.065260 2.199277 1.324105 12.360366 3.507249 22 C 2.314947 6.420894 7.942941 7.768045 4.753035 23 C 7.360783 5.196076 4.986775 14.384182 4.326845 24 C 2.448970 6.709145 8.678085 5.391745 5.484669 25 C 6.430851 1.323535 1.353612 11.832606 4.039358 26 C 3.734751 7.909696 9.798995 4.832230 6.781622 27 C 2.827970 6.495435 8.631558 4.832499 5.530256 28 C 4.870164 8.771607 10.742745 3.509812 7.876578 29 C 4.212079 7.515498 9.685327 3.509886 6.823821 30 C 5.063463 8.597926 10.693329 2.592093 7.897538 31 C 6.457866 9.732535 11.845308 1.163531 9.213762 32 H 3.327937 4.925422 5.933470 10.929980 2.141522 33 H 2.999052 2.717504 4.209075 9.417945 2.165549 34 H 4.022451 3.298834 3.917536 11.047874 2.202771 35 H 2.764323 5.292281 7.051369 9.268669 2.819045 36 H 4.039495 5.460164 6.747504 11.021499 2.763135 37 H 3.252189 6.374544 7.830120 10.137862 3.497058 38 H 3.752274 1.945367 4.033805 9.614933 1.929741 39 H 5.198976 3.496362 4.752017 11.357766 2.709139 40 H 7.576612 5.867036 5.273898 15.005182 4.724269 41 H 7.518787 5.168983 5.457134 13.820708 4.711580 42 H 6.402831 3.227060 2.154165 12.972707 3.908187 43 H 3.358825 7.255768 8.682401 7.738204 5.766137 44 H 7.142347 2.102566 2.149662 12.019765 4.873395 45 H 4.093849 8.330717 10.071613 5.636195 7.082017 46 H 2.452233 5.727718 7.916903 5.653465 4.738245 47 H 5.836954 9.732951 11.645734 3.491018 8.861986 48 H 4.845880 7.644109 9.863254 3.491093 7.148470 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060941 0.000000 15 C 1.502804 2.891950 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827967 4.486770 17 C 3.560775 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403785 5.861125 4.277686 2.217223 19 C 4.445705 4.370804 2.449854 4.851782 5.829125 20 C 4.740600 4.792195 2.440261 4.674858 6.151835 21 C 4.803706 2.523870 3.401998 5.991532 5.400929 22 C 3.912917 4.503584 6.154379 4.781121 2.437235 23 C 5.074265 5.062725 2.795203 5.183452 6.522002 24 C 4.924504 5.527334 6.982495 5.318020 3.578016 25 C 5.570221 3.465677 4.006418 6.469714 6.135866 26 C 6.153947 6.679937 8.288186 6.583054 4.722116 27 C 5.200566 5.762656 6.971127 5.365730 4.115716 28 C 7.344185 7.806675 9.382508 7.655695 5.970255 29 C 6.562173 7.034782 8.236549 6.632424 5.501236 30 C 7.522262 7.964077 9.362699 7.679824 6.298477 31 C 8.895427 9.286784 10.656466 8.982906 7.708679 32 H 1.094787 2.806604 2.638570 2.154788 2.114118 33 H 2.845098 1.092474 3.455583 4.187910 2.617947 34 H 2.745379 1.088794 2.861094 4.219336 3.076713 35 H 2.163940 4.187560 3.522355 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093194 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418201 2.703141 3.785985 3.728871 39 H 3.745767 3.881455 2.131143 3.614360 4.907271 40 H 5.161827 5.049957 3.426965 5.636664 6.479469 41 H 5.623757 5.704728 3.426533 5.379605 7.006920 42 H 4.969319 2.862405 3.711425 6.238331 5.568111 43 H 4.949667 5.363942 7.153190 5.830703 3.498211 44 H 6.419490 4.448424 4.798480 7.183210 6.978388 45 H 6.339652 6.866879 8.569948 6.883365 4.849167 46 H 4.546813 5.147853 6.111189 4.615889 3.708896 47 H 8.285541 8.718620 10.374653 8.627678 6.868264 48 H 7.027452 7.462370 8.476199 6.967831 6.135333 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983471 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439576 4.090580 6.840109 4.147085 4.710080 22 C 6.648418 7.243107 1.373371 8.011245 8.523767 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880786 7.709656 1.467740 9.232265 9.085486 25 C 4.602653 4.080850 7.279439 5.197960 4.728850 26 C 9.106530 9.076489 2.508205 10.473303 10.449348 27 C 8.053286 7.460681 2.478545 9.350388 8.835410 28 C 10.292853 10.057032 3.777479 11.649387 11.439939 29 C 9.369563 8.619366 3.758526 10.646403 9.979766 30 C 10.413998 9.856071 4.267157 11.731393 11.230698 31 C 11.753580 11.064914 5.695693 13.054044 12.426615 32 H 2.755105 3.856812 4.315360 3.989105 4.830081 33 H 4.123331 4.468717 3.612514 5.446812 5.718651 34 H 2.909212 4.161339 4.713283 4.189209 5.156161 35 H 4.551087 3.809517 4.075132 5.572787 4.968528 36 H 3.362490 2.986335 5.339819 4.149272 3.837068 37 H 4.553000 4.616686 4.323591 5.522053 5.572667 38 H 3.982395 2.866323 4.858345 5.029647 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347709 4.591181 7.109614 3.980421 5.090098 43 H 7.567209 8.278959 2.219678 8.921793 9.548357 44 H 5.483422 4.605822 7.994880 5.958149 5.140176 45 H 9.245724 9.484174 2.740929 10.617957 10.833668 46 H 7.274413 6.487882 2.665988 8.525320 7.850758 47 H 11.234234 11.094215 4.655315 12.600593 12.476497 48 H 9.696841 8.688775 4.628170 10.915110 10.011701 21 22 23 24 25 21 C 0.000000 22 C 6.853816 0.000000 23 C 4.711878 8.834996 0.000000 24 C 7.859925 2.536361 9.745298 0.000000 25 C 2.089800 7.649693 5.229685 8.000102 0.000000 26 C 8.956149 3.029969 11.059049 1.403609 9.169451 27 C 7.982780 3.768183 9.669801 1.403615 7.768248 28 C 10.003121 4.411596 12.148169 2.425137 10.004586 29 C 9.138596 4.951274 10.892322 2.425993 8.732664 30 C 10.088212 5.212572 12.075772 2.799653 9.808599 31 C 11.323527 6.617432 13.335118 4.228214 10.894420 32 H 4.797784 4.233792 4.856992 5.688928 5.924566 33 H 3.247338 3.775196 6.101399 4.630900 3.889929 34 H 2.645799 4.497216 5.139896 5.981305 4.132591 35 H 6.304741 4.871479 5.719486 4.864047 6.452093 36 H 5.961833 5.803194 4.323030 6.375244 6.415442 37 H 6.876151 4.697799 5.948926 5.370456 7.496862 38 H 3.671175 5.579681 5.076069 5.536373 3.129331 39 H 4.554636 7.206479 3.375042 7.309910 4.103655 40 H 4.637366 8.530627 2.164082 9.965343 5.932462 41 H 5.520191 9.390008 2.146713 9.746080 5.204360 42 H 1.080769 6.922280 4.803360 8.247444 3.149698 43 H 7.584214 1.081200 9.807875 2.945860 8.443357 44 H 3.135141 8.478637 5.778248 8.578755 1.081214 45 H 9.135219 2.738684 11.322549 2.164548 9.573014 46 H 7.324689 4.028953 8.748535 2.148133 7.000941 47 H 10.886025 5.076697 13.148446 3.409854 10.946950 48 H 9.440861 5.892833 11.027266 3.411061 8.806065 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451564 1.428562 32 H 6.810352 6.134347 8.076462 7.512709 8.386274 33 H 5.731525 4.910578 6.825360 6.149800 7.007755 34 H 7.024379 6.427602 8.244157 7.740449 8.562665 35 H 6.187687 4.660724 7.125547 5.841354 6.979665 36 H 7.661102 6.340269 8.715456 7.574291 8.680284 37 H 6.510432 5.573845 7.606959 6.818112 7.743837 38 H 6.874733 5.163553 7.721810 6.239527 7.448195 39 H 8.704003 6.881469 9.575348 7.946209 9.241391 40 H 11.149884 10.190500 12.375366 11.514559 12.545512 41 H 11.133033 9.363881 12.047855 10.426334 11.729275 42 H 9.279011 8.530698 10.407923 9.744468 10.622096 43 H 2.927624 4.311133 4.259504 5.312235 5.292661 44 H 9.750776 8.196545 10.477623 9.042466 10.155668 45 H 1.085285 3.406914 2.133561 3.878242 3.390369 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322604 3.301124 0.000000 34 H 9.925600 2.578086 1.778482 0.000000 35 H 8.218929 3.061667 4.289304 4.727588 0.000000 36 H 9.955194 2.501237 4.743045 4.520134 1.775669 37 H 9.049711 2.483912 4.905946 4.855761 1.774302 38 H 8.613358 4.033232 2.566552 3.473929 3.486813 39 H 10.381139 4.310109 4.507685 4.621381 3.490809 40 H 13.895155 4.521076 6.126002 4.662602 6.452900 41 H 12.859393 5.808309 6.569999 6.159629 5.525926 42 H 11.905238 4.726795 3.641130 2.544267 6.711841 43 H 6.626694 5.172364 4.590696 5.262709 5.934196 44 H 11.147158 6.857669 4.779879 5.184206 7.047445 45 H 4.583094 6.842702 5.943321 7.047359 6.647518 46 H 4.597681 5.562925 4.412314 5.915317 3.817398 47 H 2.673675 8.957277 7.720330 9.090132 8.141665 48 H 2.673387 8.041520 6.636401 8.266588 6.066316 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983299 4.821820 0.000000 39 H 3.133485 4.671957 2.394813 0.000000 40 H 4.961512 6.181004 6.006832 4.954202 0.000000 41 H 4.504960 6.274168 4.731746 2.501128 4.303173 42 H 6.195786 7.016025 4.496748 5.225006 4.233953 43 H 6.849213 5.674950 6.556659 8.261187 9.375904 44 H 7.091615 8.242639 3.648086 4.460352 6.723911 45 H 7.970121 6.712374 7.409511 9.223186 11.207066 46 H 5.513570 4.974444 4.242540 5.853907 9.416109 47 H 9.700375 8.515590 8.757373 10.637754 13.290270 48 H 7.821780 7.237692 6.324386 7.910296 11.839798 41 42 43 44 45 41 H 0.000000 42 H 5.989921 0.000000 43 H 10.432901 7.586888 0.000000 44 H 5.409530 4.166842 9.274823 0.000000 45 H 11.589668 9.337581 2.281327 10.236701 0.000000 46 H 8.334580 7.935239 4.777532 7.400726 4.298856 47 H 13.105020 11.246241 4.716262 11.429145 2.459480 48 H 10.351818 10.135830 6.332072 8.995536 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865707 0.0628062 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933693835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391096965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001112 -0.000001694 -0.000001532 2 9 0.000000717 -0.000001226 0.000001028 3 9 -0.000000693 0.000000879 0.000002679 4 8 -0.000000550 0.000000621 0.000000397 5 7 0.000000531 -0.000000669 0.000002410 6 7 0.000000077 -0.000000161 -0.000001299 7 7 -0.000000309 0.000000182 0.000002718 8 7 0.000000417 -0.000000250 0.000003848 9 7 -0.000000827 0.000001231 -0.000003390 10 6 0.000000109 -0.000000020 0.000000730 11 6 0.000000253 -0.000000228 -0.000000605 12 6 0.000000631 -0.000000587 0.000001259 13 6 -0.000000126 0.000000253 0.000000885 14 6 -0.000000403 0.000000485 -0.000001242 15 6 0.000000458 -0.000000642 -0.000000998 16 6 0.000000112 -0.000000402 0.000001588 17 6 -0.000000879 0.000001126 0.000001358 18 6 0.000000388 -0.000000712 -0.000001892 19 6 0.000000110 -0.000000173 0.000001903 20 6 -0.000001041 0.000001323 0.000002055 21 6 0.000000640 -0.000001036 0.000003025 22 6 0.000001205 -0.000001612 -0.000001839 23 6 -0.000000398 0.000000729 0.000002044 24 6 0.000000262 -0.000000248 -0.000002202 25 6 -0.000000472 0.000000340 0.000003828 26 6 0.000000807 -0.000000758 -0.000002740 27 6 -0.000000369 0.000000662 -0.000002159 28 6 0.000000273 -0.000000412 -0.000003061 29 6 -0.000000650 0.000000946 -0.000002085 30 6 -0.000000249 0.000000544 -0.000002902 31 6 -0.000000733 0.000000818 -0.000003015 32 1 0.000000597 -0.000000716 -0.000000595 33 1 0.000000515 -0.000000810 0.000000914 34 1 0.000000899 -0.000001364 0.000001061 35 1 -0.000000707 0.000001105 -0.000001333 36 1 -0.000000577 0.000000843 -0.000000876 37 1 -0.000000240 0.000000390 -0.000002081 38 1 -0.000000628 0.000000852 0.000001289 39 1 -0.000001120 0.000001596 0.000001377 40 1 0.000000450 -0.000000682 0.000002020 41 1 -0.000001460 0.000001995 0.000002263 42 1 0.000000968 -0.000001478 0.000003133 43 1 0.000001601 -0.000002102 -0.000002205 44 1 -0.000000568 0.000000697 0.000004232 45 1 0.000001058 -0.000001478 -0.000003030 46 1 -0.000000599 0.000000949 -0.000001415 47 1 0.000000581 -0.000000770 -0.000003547 48 1 -0.000001172 0.000001661 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000070 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= 9.55D-12 DEPred=-2.14D-11 R=-4.46D-01 Trust test=-4.46D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-6.21670590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 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0.00000 0.00000 0.00000 0.00784 D104 -3.12117 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.426240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633126 2.627139 2 9 0 -3.562617 -1.017882 1.751504 3 9 0 -6.953656 -0.906179 -1.480699 4 8 0 -0.769905 0.275549 -1.203632 5 7 0 -2.138742 1.986180 0.763989 6 7 0 1.556313 -1.068445 0.257637 7 7 0 -1.855251 2.696683 -0.349371 8 7 0 -3.726374 3.486137 0.631533 9 7 0 8.613565 0.928111 -1.745830 10 6 0 -1.497814 -0.216167 -0.101791 11 6 0 -0.873094 -1.582565 0.305073 12 6 0 -1.381773 0.793727 1.068039 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802279 -2.536251 -0.888865 15 6 0 0.489297 -1.406005 0.914284 16 6 0 -3.934334 -0.803305 0.467791 17 6 0 -3.417791 -0.208303 -1.772192 18 6 0 2.655889 -0.964239 1.077973 19 6 0 -5.274497 -0.973793 0.158918 20 6 0 -4.752358 -0.368213 -2.134178 21 6 0 -3.260868 2.458883 1.325296 22 6 0 2.411826 -1.233734 2.402343 23 6 0 -5.660373 -0.748566 -1.155945 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836137 3.584631 -0.383376 26 6 0 5.139554 -0.645141 1.221757 27 6 0 3.982842 -0.109135 -0.832832 28 6 0 6.342449 -0.258837 0.652497 29 6 0 5.180356 0.278329 -1.413935 30 6 0 6.367810 0.206442 -0.671249 31 6 0 7.605530 0.604012 -1.263512 32 1 0 -1.531105 -2.008902 1.069151 33 1 0 -0.331253 1.063728 1.198443 34 1 0 -1.765294 0.383514 2.000835 35 1 0 -0.133752 -2.135249 -1.652106 36 1 0 -1.794009 -2.674820 -1.327435 37 1 0 -0.424514 -3.511293 -0.570390 38 1 0 -0.985363 1.225216 -1.278103 39 1 0 -2.686365 0.082952 -2.517841 40 1 0 -5.988728 -1.269220 0.918748 41 1 0 -5.088821 -0.202977 -3.151951 42 1 0 -3.686947 2.036009 2.224015 43 1 0 3.095119 -1.209384 3.239905 44 1 0 -2.900644 4.328062 -1.165791 45 1 0 5.137215 -1.017694 2.241092 46 1 0 3.057367 -0.055761 -1.396089 47 1 0 7.264105 -0.319650 1.222210 48 1 0 5.203992 0.638263 -2.437580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770992 4.686018 0.000000 4 O 4.545747 4.266736 6.301748 0.000000 5 N 4.998356 3.467996 6.048782 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058255 4.820846 7 N 5.869885 4.596387 6.344624 2.787405 1.350834 8 N 7.094544 4.644065 5.845452 4.734597 2.188148 9 N 9.345254 12.817084 15.677158 9.421747 11.091925 10 C 3.815817 2.888055 5.669544 1.409145 2.451671 11 C 2.840293 3.105570 6.373360 2.395711 3.814238 12 C 3.593759 2.916357 6.358587 2.409020 1.444781 13 C 4.998345 2.372124 4.137907 2.423556 2.826789 14 C 3.952734 4.110530 6.391153 2.829549 4.997043 15 C 1.749197 4.155669 7.834751 2.983082 4.293727 16 C 5.234940 1.353564 3.594928 3.737806 3.330632 17 C 6.233201 3.618401 3.615846 2.751122 3.589419 18 C 2.536747 6.255105 9.944523 4.298705 5.638443 19 C 6.554626 2.338548 2.347869 4.869163 4.354367 20 C 7.394291 4.115347 2.358422 4.140082 4.557799 21 C 5.883944 3.515765 5.730091 4.167412 1.340777 22 C 1.712541 6.013664 10.143844 5.040278 5.810311 23 C 7.505855 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623686 11.078773 5.079775 6.603556 25 C 7.016622 5.125291 6.190755 3.986496 2.087547 26 C 4.702805 8.726245 12.394239 6.453828 7.752870 27 C 4.966828 8.027364 10.984626 4.782685 6.664381 28 C 6.077177 9.994714 13.481691 7.369963 8.774003 29 C 6.285541 9.388278 12.191874 5.953977 7.824916 30 C 6.759532 10.294760 13.392333 7.157875 8.808450 31 C 8.184086 11.681112 14.638912 8.382087 10.048481 32 H 2.797449 2.361095 6.092766 3.311146 4.052533 33 H 3.241736 3.883387 7.410437 2.565854 2.075255 34 H 3.293183 2.292695 6.379929 3.357240 2.058588 35 H 4.400680 4.958849 6.931889 2.533331 5.181088 36 H 4.822415 3.918326 5.456514 3.125507 5.120333 37 H 3.893446 4.632060 7.088370 3.854928 5.911121 38 H 5.145235 4.566426 6.340695 0.976645 2.465661 39 H 6.426916 4.495215 4.501535 2.331750 3.833089 40 H 6.972803 2.577337 2.611558 5.841825 5.044202 41 H 8.346999 5.199734 2.600997 4.762139 5.369354 42 H 5.780655 3.092730 5.749154 4.832920 2.128638 43 H 2.449418 6.824768 11.106481 6.073587 6.613251 44 H 7.958342 6.126005 6.627470 4.578682 3.128731 45 H 4.435367 8.713597 12.651219 6.959359 8.009035 46 H 4.893291 7.393051 10.047435 3.846403 5.986234 47 H 6.780830 10.862117 14.484284 8.413340 9.692283 48 H 7.109437 9.856200 12.292653 6.110780 8.122971 6 7 8 9 10 6 N 0.000000 7 N 5.116974 0.000000 8 N 6.985041 2.255330 0.000000 9 N 7.602955 10.708597 12.824564 0.000000 10 C 3.191122 2.945123 4.383070 10.307871 0.000000 11 C 2.483664 4.439020 5.825764 10.025287 1.556553 12 C 3.571664 2.419602 3.596771 10.384733 1.549791 13 C 4.631378 3.311419 4.125781 11.733297 1.531780 14 C 3.005308 5.365016 6.865209 10.069474 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529176 16 C 5.501061 4.152139 4.297601 12.858759 2.570172 17 C 5.440750 3.592338 4.418371 12.084935 2.544919 18 C 1.375819 5.982478 7.793487 6.859209 4.382317 19 C 6.832179 5.042023 4.744578 14.146503 3.860739 20 C 6.783100 4.579559 4.853639 13.434254 3.840023 21 C 6.065243 2.199277 1.324105 12.360309 3.507254 22 C 2.314948 6.420907 7.942950 7.768042 4.753042 23 C 7.360781 5.196081 4.986796 14.384176 4.326846 24 C 2.448970 6.709124 8.678059 5.391744 5.484663 25 C 6.430835 1.323535 1.353611 11.832542 4.039364 26 C 3.734747 7.909711 9.799006 4.832230 6.781626 27 C 2.827976 6.495358 8.631475 4.832498 5.530232 28 C 4.870162 8.771608 10.742740 3.509812 7.876578 29 C 4.212084 7.515417 9.685237 3.509885 6.823797 30 C 5.063464 8.597885 10.693278 2.592093 7.897526 31 C 6.457866 9.732487 11.845248 1.163531 9.213748 32 H 3.327937 4.925425 5.933479 10.929981 2.141521 33 H 2.999030 2.717506 4.209074 9.417903 2.165550 34 H 4.022437 3.298834 3.917536 11.047841 2.202770 35 H 2.764328 5.292281 7.051377 9.268684 2.819045 36 H 4.039499 5.460165 6.747517 11.021513 2.763134 37 H 3.252200 6.374545 7.830129 10.137891 3.497058 38 H 3.752266 1.945369 4.033809 9.614908 1.929741 39 H 5.198972 3.496370 4.752035 11.357760 2.709138 40 H 7.576610 5.867039 5.273913 15.005172 4.724270 41 H 7.518786 5.168990 5.457158 13.820706 4.711580 42 H 6.402816 3.227060 2.154164 12.972652 3.908193 43 H 3.358825 7.255785 8.682413 7.738196 5.766146 44 H 7.142332 2.102566 2.149661 12.019697 4.873402 45 H 4.093840 8.330767 10.071663 5.636196 7.082030 46 H 2.452244 5.727598 7.916781 5.653464 4.738207 47 H 5.836950 9.732974 11.645752 3.491019 8.861992 48 H 4.845886 7.643992 9.863127 3.491091 7.148437 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891948 3.854836 2.489371 0.000000 16 C 3.163055 3.070241 1.395390 3.827974 4.486771 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403777 5.861124 4.277687 2.217222 19 C 4.445708 4.370804 2.449854 4.851789 5.829125 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803710 2.523871 3.402008 5.991539 5.400928 22 C 3.912917 4.503594 6.154383 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522003 24 C 4.924504 5.527317 6.982491 5.318026 3.578016 25 C 5.570226 3.465678 4.006430 6.469721 6.135868 26 C 6.153943 6.679946 8.288189 6.583040 4.722113 27 C 5.200571 5.762600 6.971111 5.365764 4.115719 28 C 7.344182 7.806674 9.382509 7.655687 5.970252 29 C 6.562178 7.034726 8.236533 6.632458 5.501238 30 C 7.522262 7.964048 9.362691 7.679837 6.298477 31 C 8.895428 9.286750 10.656456 8.982921 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114117 33 H 2.845096 1.092474 3.455585 4.187908 2.617944 34 H 2.745378 1.088794 2.861091 4.219335 3.076711 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225319 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881455 2.131142 3.614356 4.907270 40 H 5.161830 5.049958 3.426965 5.636672 6.479470 41 H 5.623757 5.704730 3.426533 5.379607 7.006921 42 H 4.969325 2.862407 3.711436 6.238340 5.568112 43 H 4.949668 5.363955 7.153196 5.830697 3.498211 44 H 6.419495 4.448425 4.798492 7.183217 6.978390 45 H 6.339642 6.866914 8.569958 6.883331 4.849160 46 H 4.546823 5.147768 6.111164 4.615948 3.708903 47 H 8.285535 8.718634 10.374659 8.627660 6.868261 48 H 7.027460 7.462294 8.476176 6.967880 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439585 4.090592 6.840098 4.147096 4.710094 22 C 6.648421 7.243112 1.373371 8.011247 8.523772 23 C 2.370386 2.387639 8.613776 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232261 9.085485 25 C 4.602663 4.080867 7.279431 5.197971 4.728867 26 C 9.106533 9.076493 2.508205 10.473305 10.449351 27 C 8.053271 7.460670 2.478545 9.350376 8.835403 28 C 10.292853 10.057035 3.777479 11.649387 11.439942 29 C 9.369547 8.619356 3.758526 10.646391 9.979759 30 C 10.413989 9.856067 4.267157 11.731387 11.230696 31 C 11.753570 11.064909 5.695692 13.054036 12.426612 32 H 2.755106 3.856809 4.315358 3.989105 4.830078 33 H 4.123331 4.468720 3.612503 5.446813 5.718654 34 H 2.909209 4.161337 4.713276 4.189206 5.156159 35 H 4.551094 3.809521 4.075131 5.572795 4.968535 36 H 3.362498 2.986333 5.339819 4.149281 3.837070 37 H 4.553005 4.616685 4.323594 5.522059 5.572668 38 H 3.982395 2.866323 4.858346 5.029646 4.178772 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347720 4.591193 7.109604 3.980434 5.090112 43 H 7.567214 8.278966 2.219677 8.921797 9.548363 44 H 5.483433 4.605840 7.994872 5.958162 5.140196 45 H 9.245732 9.484181 2.740927 10.617962 10.833673 46 H 7.274390 6.487865 2.665989 8.525302 7.850746 47 H 11.234238 11.094221 4.655314 12.600596 12.476502 48 H 9.696819 8.688760 4.628170 10.915093 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853824 0.000000 23 C 4.711891 8.834999 0.000000 24 C 7.859901 2.536360 9.745296 0.000000 25 C 2.089800 7.649705 5.229700 8.000078 0.000000 26 C 8.956159 3.029971 11.059051 1.403609 9.169465 27 C 7.982704 3.768179 9.669792 1.403615 7.768165 28 C 10.003117 4.411596 12.148170 2.425137 10.004585 29 C 9.138516 4.951270 10.892314 2.425992 8.732574 30 C 10.088167 5.212570 12.075767 2.799652 9.808551 31 C 11.323475 6.617429 13.335112 4.228213 10.894363 32 H 4.797791 4.233791 4.856991 5.688928 5.924572 33 H 3.247337 3.775207 6.101400 4.630878 3.889929 34 H 2.645798 4.497225 5.139894 5.981289 4.132591 35 H 6.304746 4.871473 5.719494 4.864052 6.452099 36 H 5.961843 5.803190 4.323036 6.375249 6.415450 37 H 6.876157 4.697790 5.948930 5.370467 7.496868 38 H 3.671178 5.579696 5.076067 5.536366 3.129335 39 H 4.554647 7.206485 3.375042 7.309909 4.103672 40 H 4.637376 8.530628 2.164082 9.965339 5.932472 41 H 5.520205 9.390013 2.146713 9.746080 5.204379 42 H 1.080769 6.922287 4.803374 8.247421 3.149698 43 H 7.584226 1.081200 9.807879 2.945858 8.443373 44 H 3.135141 8.478649 5.778265 8.578731 1.081214 45 H 9.135265 2.738690 11.322553 2.164548 9.573065 46 H 7.324579 4.028948 8.748522 2.148134 7.000816 47 H 10.886043 5.076699 13.148450 3.409854 10.946972 48 H 9.440749 5.892827 11.027253 3.411061 8.805936 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512713 8.386274 33 H 5.731536 4.910509 6.825359 6.149732 7.007719 34 H 7.024388 6.427553 8.244157 7.740399 8.562638 35 H 6.187671 4.660761 7.125538 5.841389 6.979677 36 H 7.661088 6.340298 8.715449 7.574321 8.680295 37 H 6.510413 5.573899 7.606951 6.818165 7.743861 38 H 6.874747 5.163508 7.721817 6.239482 7.448176 39 H 8.704007 6.881459 9.575351 7.946200 9.241387 40 H 11.149886 10.190488 12.375366 11.514546 12.545504 41 H 11.133037 9.363877 12.047858 10.426331 11.729275 42 H 9.279020 8.530629 10.407919 9.744393 10.622053 43 H 2.927628 4.311124 4.259504 5.312225 5.292655 44 H 9.750791 8.196460 10.477622 9.042371 10.155617 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322565 3.301124 0.000000 34 H 9.925569 2.578088 1.778482 0.000000 35 H 8.218943 3.061666 4.289299 4.727586 0.000000 36 H 9.955207 2.501238 4.743043 4.520134 1.775669 37 H 9.049738 2.483911 4.905944 4.855760 1.774303 38 H 8.613335 4.033232 2.566558 3.473929 3.486810 39 H 10.381134 4.310104 4.507687 4.621378 3.490809 40 H 13.895146 4.521078 6.126002 4.662599 6.452909 41 H 12.859393 5.808306 6.570002 6.159627 5.525932 42 H 11.905188 4.726804 3.641128 2.544268 6.711848 43 H 6.626687 5.172364 4.590711 5.262721 5.934189 44 H 11.147097 6.857676 4.779880 5.184206 7.047452 45 H 4.583095 6.842692 5.943364 7.047393 6.647482 46 H 4.597680 5.562935 4.412209 5.915244 3.817467 47 H 2.673675 8.957272 7.720347 9.090145 8.141644 48 H 2.673386 8.041528 6.636311 8.266521 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133477 4.671952 2.394812 0.000000 40 H 4.961523 6.181011 6.006831 4.954202 0.000000 41 H 4.504959 6.274167 4.731745 2.501129 4.303173 42 H 6.195799 7.016034 4.496751 5.225016 4.233965 43 H 6.849209 5.674940 6.556676 8.261194 9.375906 44 H 7.091623 8.242645 3.648091 4.460371 6.723922 45 H 7.970089 6.712324 7.409544 9.223192 11.207072 46 H 5.513622 4.974533 4.242462 5.853890 9.416091 47 H 9.700358 8.515566 8.757391 10.637759 13.290272 48 H 7.821825 7.237768 6.324319 7.910281 11.839780 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432907 7.586898 0.000000 44 H 5.409553 4.166841 9.274839 0.000000 45 H 11.589672 9.337624 2.281344 10.236754 0.000000 46 H 8.334573 7.935138 4.777521 7.400596 4.298857 47 H 13.105025 11.246256 4.716266 11.429168 2.459481 48 H 10.351812 10.135727 6.332060 8.995397 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1930876071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388279798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001373 -0.000001760 -0.000001347 2 9 0.000000967 -0.000001168 0.000001036 3 9 -0.000000603 0.000000893 0.000002686 4 8 -0.000000572 0.000000905 0.000000728 5 7 0.000000203 -0.000000448 0.000002214 6 7 0.000000106 -0.000000179 -0.000001516 7 7 -0.000000039 0.000000231 0.000002585 8 7 0.000000120 -0.000000662 0.000004247 9 7 -0.000000783 0.000001206 -0.000003372 10 6 -0.000000106 0.000000077 0.000000452 11 6 0.000000136 -0.000000184 -0.000000562 12 6 0.000000376 -0.000000883 0.000001132 13 6 -0.000000244 0.000000297 0.000001377 14 6 -0.000000334 0.000000631 -0.000001299 15 6 0.000000429 -0.000000583 -0.000001202 16 6 0.000000301 -0.000000344 0.000001122 17 6 -0.000000811 0.000001099 0.000001548 18 6 0.000000677 -0.000000689 -0.000001816 19 6 0.000000065 -0.000000168 0.000001769 20 6 -0.000000930 0.000001334 0.000001983 21 6 0.000000534 -0.000000765 0.000003296 22 6 0.000001073 -0.000001521 -0.000001884 23 6 -0.000000661 0.000000656 0.000002262 24 6 0.000000269 -0.000000334 -0.000002178 25 6 0.000000035 0.000000046 0.000003587 26 6 0.000000395 -0.000000765 -0.000002831 27 6 -0.000000366 0.000000501 -0.000001675 28 6 0.000000373 -0.000000321 -0.000003182 29 6 -0.000000578 0.000000980 -0.000002289 30 6 -0.000000351 0.000000456 -0.000002735 31 6 -0.000000558 0.000000921 -0.000003159 32 1 0.000000450 -0.000000744 -0.000000557 33 1 0.000000584 -0.000000789 0.000000844 34 1 0.000000970 -0.000001325 0.000001134 35 1 -0.000000783 0.000001017 -0.000001273 36 1 -0.000000589 0.000000829 -0.000000903 37 1 -0.000000204 0.000000321 -0.000002066 38 1 -0.000000563 0.000000775 0.000001299 39 1 -0.000001193 0.000001616 0.000001295 40 1 0.000000456 -0.000000670 0.000001952 41 1 -0.000001447 0.000001999 0.000002272 42 1 0.000001082 -0.000001541 0.000003029 43 1 0.000001480 -0.000002104 -0.000002196 44 1 -0.000000581 0.000000742 0.000004189 45 1 0.000001063 -0.000001399 -0.000003024 46 1 -0.000000695 0.000000922 -0.000001448 47 1 0.000000571 -0.000000724 -0.000003589 48 1 -0.000001100 0.000001616 -0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000062 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= -3.64D-12 DEPred=-2.43D-11 R= 1.50D-01 Trust test= 1.50D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.12992235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34133 D8 3.00614 -0.00000 0.00000 -0.00001 -0.00001 3.00613 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01167 0.00000 0.00000 0.00000 0.00000 -1.01167 D11 1.06826 -0.00000 0.00000 -0.00000 -0.00000 1.06825 D12 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D13 1.94710 0.00000 0.00000 -0.00001 -0.00001 1.94710 D14 -2.25615 -0.00000 0.00000 -0.00001 -0.00001 -2.25616 D15 -0.18830 0.00000 0.00000 -0.00001 -0.00001 -0.18830 D16 -0.02039 0.00000 0.00000 0.00000 0.00000 -0.02039 D17 3.12985 -0.00000 0.00000 -0.00000 -0.00000 3.12985 D18 -2.99382 0.00000 0.00000 0.00001 0.00001 -2.99381 D19 0.15643 0.00000 0.00000 0.00000 0.00000 0.15643 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12686 -0.00000 0.00000 -0.00000 -0.00000 3.12686 D22 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D24 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 0.01769 -0.00000 0.00000 -0.00000 -0.00000 0.01769 D27 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13301 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 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1.20580 -0.00000 0.00000 0.00000 0.00000 1.20580 D48 -3.05703 0.00000 0.00000 -0.00000 -0.00000 -3.05703 D49 0.07323 0.00000 0.00000 0.00000 0.00000 0.07323 D50 1.15573 -0.00000 0.00000 -0.00000 -0.00000 1.15573 D51 -1.99719 -0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.95578 -0.00000 0.00000 -0.00000 -0.00000 -0.95578 D53 2.17448 -0.00000 0.00000 -0.00000 -0.00000 2.17448 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11578 D55 -0.98277 -0.00000 0.00000 -0.00000 -0.00000 -0.98277 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07507 D57 -1.05355 0.00000 0.00000 -0.00000 -0.00000 -1.05355 D58 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D59 1.03879 0.00000 0.00000 -0.00000 -0.00000 1.03879 D60 -3.12176 -0.00000 0.00000 -0.00000 -0.00000 -3.12176 D61 1.06287 -0.00000 0.00000 -0.00000 -0.00000 1.06287 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87920 -0.00000 0.00000 -0.00001 -0.00001 1.87919 D64 -1.25125 -0.00000 0.00000 -0.00001 -0.00001 -1.25126 D65 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0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 -0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.208821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633113 2.627136 2 9 0 -3.562616 -1.017896 1.751496 3 9 0 -6.953652 -0.906176 -1.480710 4 8 0 -0.769903 0.275567 -1.203622 5 7 0 -2.138751 1.986176 0.764007 6 7 0 1.556316 -1.068445 0.257633 7 7 0 -1.855261 2.696688 -0.349348 8 7 0 -3.726396 3.486120 0.631553 9 7 0 8.613576 0.928077 -1.745840 10 6 0 -1.497814 -0.216160 -0.101787 11 6 0 -0.873092 -1.582561 0.305067 12 6 0 -1.381778 0.793725 1.068050 13 6 0 -2.971742 -0.418638 -0.466324 14 6 0 -0.802276 -2.536238 -0.888877 15 6 0 0.489299 -1.406001 0.914279 16 6 0 -3.934332 -0.803310 0.467784 17 6 0 -3.417788 -0.208286 -1.772192 18 6 0 2.655891 -0.964233 1.077971 19 6 0 -5.274495 -0.973799 0.158908 20 6 0 -4.752355 -0.368198 -2.134182 21 6 0 -3.260883 2.458868 1.325313 22 6 0 2.411824 -1.233720 2.402342 23 6 0 -5.660370 -0.748562 -1.155953 24 6 0 3.943024 -0.572129 0.491622 25 6 0 -2.836155 3.584627 -0.383353 26 6 0 5.139550 -0.645096 1.221771 27 6 0 3.982855 -0.109188 -0.832853 28 6 0 6.342446 -0.258799 0.652508 29 6 0 5.180371 0.278268 -1.413958 30 6 0 6.367817 0.206425 -0.671257 31 6 0 7.605539 0.603986 -1.263522 32 1 0 -1.531103 -2.008904 1.069143 33 1 0 -0.331259 1.063730 1.198456 34 1 0 -1.765297 0.383505 2.000843 35 1 0 -0.133749 -2.135231 -1.652116 36 1 0 -1.794005 -2.674807 -1.327447 37 1 0 -0.424508 -3.511282 -0.570408 38 1 0 -0.985363 1.225234 -1.278086 39 1 0 -2.686363 0.082978 -2.517838 40 1 0 -5.988725 -1.269236 0.918735 41 1 0 -5.088817 -0.202954 -3.151953 42 1 0 -3.686962 2.035984 2.224027 43 1 0 3.095114 -1.209368 3.239906 44 1 0 -2.900665 4.328061 -1.165764 45 1 0 5.137205 -1.017603 2.241123 46 1 0 3.057385 -0.055848 -1.396121 47 1 0 7.264097 -0.319576 1.222235 48 1 0 5.204013 0.638159 -2.437618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545737 4.266734 6.301750 0.000000 5 N 4.998341 3.467993 6.048779 2.944740 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820856 7 N 5.869870 4.596383 6.344619 2.787402 1.350834 8 N 7.094530 4.644057 5.845435 4.734593 2.188148 9 N 9.345255 12.817091 15.677160 9.421754 11.091954 10 C 3.815810 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395711 3.814237 12 C 3.593745 2.916355 6.358586 2.409019 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826786 14 C 3.952740 4.110524 6.391150 2.829552 4.997041 15 C 1.749197 4.155667 7.834750 2.983079 4.293727 16 C 5.234936 1.353564 3.594927 3.737806 3.330629 17 C 6.233197 3.618400 3.615846 2.751124 3.589415 18 C 2.536747 6.255105 9.944523 4.298702 5.638447 19 C 6.554623 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140084 4.557795 21 C 5.883929 3.515759 5.730081 4.167409 1.340777 22 C 1.712540 6.013660 10.143841 5.040269 5.810302 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623688 11.078773 5.079775 6.603567 25 C 7.016607 5.125285 6.190742 3.986492 2.087547 26 C 4.702805 8.726241 12.394237 6.453820 7.752859 27 C 4.966829 8.027374 10.984630 4.782699 6.664426 28 C 6.077177 9.994711 13.481689 7.369958 8.773999 29 C 6.285542 9.388288 12.191877 5.953991 7.824962 30 C 6.759533 10.294765 13.392334 7.157879 8.808473 31 C 8.184087 11.681117 14.638914 8.382092 10.048508 32 H 2.797451 2.361090 6.092766 3.311147 4.052531 33 H 3.241721 3.883386 7.410435 2.565850 2.075255 34 H 3.293168 2.292695 6.379931 3.357239 2.058589 35 H 4.400686 4.958844 6.931885 2.533334 5.181088 36 H 4.822420 3.918320 5.456510 3.125512 5.120332 37 H 3.893457 4.632055 7.088367 3.854930 5.911120 38 H 5.145222 4.566424 6.340697 0.976644 2.465660 39 H 6.426912 4.495215 4.501535 2.331753 3.833086 40 H 6.972800 2.577338 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762142 5.369350 42 H 5.780640 3.092723 5.749144 4.832917 2.128638 43 H 2.449416 6.824763 11.106477 6.073576 6.613239 44 H 7.958327 6.125998 6.627454 4.578678 3.128731 45 H 4.435366 8.713588 12.651216 6.959344 8.009001 46 H 4.893292 7.393067 10.047441 3.846430 5.986305 47 H 6.780830 10.862112 14.484281 8.413330 9.692266 48 H 7.109439 9.856215 12.292659 6.110801 8.123037 6 7 8 9 10 6 N 0.000000 7 N 5.116983 0.000000 8 N 6.985051 2.255330 0.000000 9 N 7.602955 10.708628 12.824605 0.000000 10 C 3.191126 2.945121 4.383064 10.307880 0.000000 11 C 2.483664 4.439018 5.825759 10.025287 1.556553 12 C 3.571673 2.419601 3.596770 10.384754 1.549791 13 C 4.631380 3.311415 4.125769 11.733303 1.531780 14 C 3.005305 5.365015 6.865201 10.069465 2.546772 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501062 4.152135 4.297589 12.858765 2.570171 17 C 5.440752 3.592332 4.418356 12.084938 2.544919 18 C 1.375819 5.982481 7.793492 6.859210 4.382317 19 C 6.832180 5.042019 4.744564 14.146508 3.860738 20 C 6.783101 4.579553 4.853622 13.434256 3.840023 21 C 6.065253 2.199277 1.324105 12.360343 3.507250 22 C 2.314948 6.420897 7.942942 7.768044 4.753037 23 C 7.360782 5.196076 4.986779 14.384179 4.326846 24 C 2.448970 6.709136 8.678074 5.391745 5.484666 25 C 6.430844 1.323535 1.353612 11.832581 4.039359 26 C 3.734750 7.909698 9.798995 4.832230 6.781622 27 C 2.827972 6.495407 8.631528 4.832498 5.530247 28 C 4.870164 8.771604 10.742739 3.509812 7.876577 29 C 4.212081 7.515469 9.685294 3.509885 6.823811 30 C 5.063464 8.597909 10.693308 2.592093 7.897532 31 C 6.457866 9.732515 11.845284 1.163531 9.213756 32 H 3.327937 4.925422 5.933472 10.929981 2.141521 33 H 2.999043 2.717505 4.209075 9.417927 2.165549 34 H 4.022444 3.298834 3.917536 11.047860 2.202771 35 H 2.764325 5.292281 7.051371 9.268675 2.819046 36 H 4.039496 5.460164 6.747507 11.021504 2.763135 37 H 3.252194 6.374544 7.830122 10.137874 3.497058 38 H 3.752270 1.945367 4.033806 9.614922 1.929741 39 H 5.198975 3.496363 4.752022 11.357763 2.709139 40 H 7.576610 5.867036 5.273900 15.005177 4.724269 41 H 7.518786 5.168984 5.457140 13.820707 4.711580 42 H 6.402824 3.227060 2.154165 12.972684 3.908189 43 H 3.358826 7.255772 8.682403 7.738201 5.766139 44 H 7.142341 2.102566 2.149662 12.019739 4.873396 45 H 4.093846 8.330731 10.071626 5.636195 7.082020 46 H 2.452237 5.727676 7.916861 5.653465 4.738231 47 H 5.836953 9.732955 11.645735 3.491018 8.861986 48 H 4.845882 7.644067 9.863209 3.491092 7.148458 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827969 4.486770 17 C 3.560775 3.635428 1.395885 3.611165 4.890498 18 C 3.665164 4.403781 5.861124 4.277687 2.217223 19 C 4.445706 4.370804 2.449854 4.851784 5.829125 20 C 4.740600 4.792195 2.440261 4.674859 6.151835 21 C 4.803706 2.523871 3.402000 5.991534 5.400928 22 C 3.912917 4.503586 6.154380 4.781120 2.437235 23 C 5.074266 5.062725 2.795203 5.183455 6.522002 24 C 4.924504 5.527326 6.982493 5.318023 3.578016 25 C 5.570222 3.465677 4.006419 6.469715 6.135866 26 C 6.153946 6.679937 8.288186 6.583050 4.722115 27 C 5.200568 5.762635 6.971121 5.365742 4.115717 28 C 7.344184 7.806672 9.382507 7.655694 5.970254 29 C 6.562175 7.034760 8.236543 6.632436 5.501237 30 C 7.522262 7.964064 9.362695 7.679829 6.298477 31 C 8.895427 9.286769 10.656461 8.982912 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088794 2.861093 4.219335 3.076712 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418201 2.703141 3.785984 3.728872 39 H 3.745766 3.881455 2.131143 3.614359 4.907271 40 H 5.161828 5.049957 3.426965 5.636667 6.479469 41 H 5.623757 5.704729 3.426533 5.379606 7.006920 42 H 4.969320 2.862406 3.711428 6.238334 5.568110 43 H 4.949667 5.363945 7.153191 5.830701 3.498211 44 H 6.419490 4.448424 4.798481 7.183211 6.978388 45 H 6.339649 6.866887 8.569950 6.883355 4.849165 46 H 4.546816 5.147822 6.111180 4.615909 3.708898 47 H 8.285539 8.718621 10.374654 8.627673 6.868263 48 H 7.027455 7.462342 8.476190 6.967848 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090583 6.840104 4.147088 4.710084 22 C 6.648418 7.243109 1.373371 8.011245 8.523768 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880784 7.709655 1.467740 9.232263 9.085485 25 C 4.602654 4.080853 7.279435 5.197961 4.728852 26 C 9.106529 9.076489 2.508205 10.473302 10.449348 27 C 8.053280 7.460677 2.478545 9.350383 8.835408 28 C 10.292852 10.057032 3.777479 11.649385 11.439939 29 C 9.369556 8.619362 3.758526 10.646398 9.979763 30 C 10.413993 9.856069 4.267157 11.731390 11.230697 31 C 11.753575 11.064911 5.695692 13.054040 12.426613 32 H 2.755105 3.856811 4.315360 3.989104 4.830079 33 H 4.123331 4.468718 3.612508 5.446812 5.718652 34 H 2.909212 4.161338 4.713279 4.189208 5.156161 35 H 4.551090 3.809520 4.075132 5.572790 4.968532 36 H 3.362493 2.986335 5.339819 4.149276 3.837069 37 H 4.553002 4.616686 4.323594 5.522055 5.572668 38 H 3.982395 2.866324 4.858343 5.029647 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347712 4.591184 7.109608 3.980424 5.090102 43 H 7.567210 8.278960 2.219678 8.921793 9.548358 44 H 5.483423 4.605825 7.994876 5.958150 5.140179 45 H 9.245725 9.484176 2.740928 10.617957 10.833670 46 H 7.274404 6.487876 2.665988 8.525313 7.850753 47 H 11.234234 11.094216 4.655315 12.600593 12.476498 48 H 9.696832 8.688770 4.628170 10.915103 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853817 0.000000 23 C 4.711881 8.834996 0.000000 24 C 7.859914 2.536360 9.745297 0.000000 25 C 2.089800 7.649696 5.229687 8.000092 0.000000 26 C 8.956148 3.029970 11.059049 1.403609 9.169452 27 C 7.982752 3.768182 9.669797 1.403615 7.768218 28 C 10.003116 4.411596 12.148169 2.425137 10.004582 29 C 9.138566 4.951273 10.892319 2.425993 8.732631 30 C 10.088194 5.212571 12.075769 2.799652 9.808580 31 C 11.323506 6.617431 13.335115 4.228214 10.894397 32 H 4.797786 4.233792 4.856991 5.688929 5.924567 33 H 3.247338 3.775198 6.101399 4.630889 3.889929 34 H 2.645799 4.497217 5.139896 5.981297 4.132591 35 H 6.304743 4.871477 5.719490 4.864049 6.452095 36 H 5.961836 5.803193 4.323033 6.375246 6.415443 37 H 6.876152 4.697797 5.948928 5.370461 7.496863 38 H 3.671176 5.579685 5.076069 5.536368 3.129332 39 H 4.554639 7.206481 3.375042 7.309910 4.103658 40 H 4.637368 8.530626 2.164082 9.965341 5.932463 41 H 5.520194 9.390009 2.146713 9.746080 5.204363 42 H 1.080769 6.922279 4.803364 8.247434 3.149698 43 H 7.584215 1.081200 9.807876 2.945859 8.443361 44 H 3.135141 8.478640 5.778250 8.578745 1.081214 45 H 9.135231 2.738686 11.322550 2.164548 9.573028 46 H 7.324651 4.028952 8.748531 2.148133 7.000898 47 H 10.886027 5.076698 13.148447 3.409854 10.946954 48 H 9.440821 5.892831 11.027261 3.411061 8.806020 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810351 6.134349 8.076461 7.512710 8.386274 33 H 5.731525 4.910553 6.825356 6.149774 7.007739 34 H 7.024379 6.427584 8.244154 7.740430 8.562652 35 H 6.187683 4.660737 7.125545 5.841367 6.979670 36 H 7.661099 6.340279 8.715455 7.574302 8.680289 37 H 6.510428 5.573865 7.606959 6.818132 7.743848 38 H 6.874735 5.163536 7.721809 6.239510 7.448185 39 H 8.704004 6.881466 9.575349 7.946206 9.241389 40 H 11.149884 10.190495 12.375365 11.514553 12.545508 41 H 11.133034 9.363880 12.047855 10.426333 11.729275 42 H 9.279010 8.530672 10.407917 9.744439 10.622077 43 H 2.927625 4.311130 4.259504 5.312232 5.292659 44 H 9.750778 8.196515 10.477620 9.042431 10.155647 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322587 3.301124 0.000000 34 H 9.925586 2.578087 1.778482 0.000000 35 H 8.218935 3.061666 4.289302 4.727587 0.000000 36 H 9.955199 2.501237 4.743044 4.520134 1.775669 37 H 9.049722 2.483912 4.905946 4.855760 1.774302 38 H 8.613348 4.033232 2.566553 3.473929 3.486813 39 H 10.381136 4.310107 4.507686 4.621380 3.490811 40 H 13.895151 4.521076 6.126002 4.662601 6.452904 41 H 12.859393 5.808307 6.570000 6.159628 5.525930 42 H 11.905217 4.726796 3.641129 2.544267 6.711843 43 H 6.626692 5.172364 4.590700 5.262710 5.934194 44 H 11.147135 6.857670 4.779879 5.184206 7.047447 45 H 4.583094 6.842699 5.943332 7.047366 6.647507 46 H 4.597680 5.562928 4.412277 5.915290 3.817421 47 H 2.673674 8.957276 7.720332 9.090132 8.141659 48 H 2.673386 8.041523 6.636368 8.266563 6.066334 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821820 0.000000 39 H 3.133482 4.671956 2.394814 0.000000 40 H 4.961517 6.181006 6.006832 4.954202 0.000000 41 H 4.504960 6.274168 4.731747 2.501128 4.303173 42 H 6.195790 7.016027 4.496749 5.225009 4.233956 43 H 6.849212 5.674948 6.556663 8.261189 9.375903 44 H 7.091615 8.242639 3.648087 4.460355 6.723912 45 H 7.970112 6.712360 7.409520 9.223188 11.207067 46 H 5.513587 4.974475 4.242513 5.853901 9.416102 47 H 9.700371 8.515585 8.757376 10.637755 13.290269 48 H 7.821795 7.237719 6.324362 7.910290 11.839791 41 42 43 44 45 41 H 0.000000 42 H 5.989925 0.000000 43 H 10.432902 7.586888 0.000000 44 H 5.409534 4.166842 9.274827 0.000000 45 H 11.589669 9.337591 2.281332 10.236716 0.000000 46 H 8.334578 7.935203 4.777529 7.400681 4.298856 47 H 13.105021 11.246241 4.716263 11.429149 2.459480 48 H 10.351816 10.135792 6.332068 8.995487 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935442700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392845875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001169 -0.000001695 -0.000001374 2 9 0.000000728 -0.000001218 0.000001003 3 9 -0.000000755 0.000000881 0.000002651 4 8 -0.000000555 0.000000657 0.000000449 5 7 0.000000424 -0.000000547 0.000002437 6 7 0.000000231 -0.000000168 -0.000001301 7 7 -0.000000320 0.000000136 0.000002712 8 7 0.000000368 -0.000000337 0.000003878 9 7 -0.000000820 0.000001227 -0.000003383 10 6 -0.000000021 0.000000016 0.000000676 11 6 0.000000173 -0.000000289 -0.000000667 12 6 0.000000578 -0.000000602 0.000001233 13 6 -0.000000191 0.000000208 0.000000965 14 6 -0.000000427 0.000000520 -0.000001212 15 6 0.000000482 -0.000000624 -0.000001083 16 6 0.000000237 -0.000000352 0.000001454 17 6 -0.000000778 0.000001122 0.000001476 18 6 0.000000402 -0.000000664 -0.000001822 19 6 0.000000107 -0.000000176 0.000001911 20 6 -0.000001002 0.000001347 0.000001992 21 6 0.000000680 -0.000001048 0.000003048 22 6 0.000001197 -0.000001607 -0.000001984 23 6 -0.000000405 0.000000688 0.000002141 24 6 0.000000179 -0.000000275 -0.000002192 25 6 -0.000000336 0.000000360 0.000003781 26 6 0.000000718 -0.000000768 -0.000002757 27 6 -0.000000396 0.000000613 -0.000002038 28 6 0.000000287 -0.000000414 -0.000003052 29 6 -0.000000712 0.000000959 -0.000002143 30 6 -0.000000246 0.000000509 -0.000002835 31 6 -0.000000623 0.000000865 -0.000003086 32 1 0.000000590 -0.000000723 -0.000000588 33 1 0.000000547 -0.000000817 0.000000904 34 1 0.000000920 -0.000001349 0.000001080 35 1 -0.000000698 0.000001108 -0.000001339 36 1 -0.000000577 0.000000842 -0.000000878 37 1 -0.000000228 0.000000372 -0.000002081 38 1 -0.000000622 0.000000846 0.000001269 39 1 -0.000001148 0.000001601 0.000001358 40 1 0.000000447 -0.000000682 0.000002014 41 1 -0.000001465 0.000001998 0.000002258 42 1 0.000000981 -0.000001489 0.000003122 43 1 0.000001554 -0.000002114 -0.000002225 44 1 -0.000000580 0.000000699 0.000004240 45 1 0.000001067 -0.000001456 -0.000003044 46 1 -0.000000595 0.000000941 -0.000001417 47 1 0.000000586 -0.000000757 -0.000003549 48 1 -0.000001157 0.000001653 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000049 Search for a local minimum. Step number 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= 1.18D-11 DEPred=-1.21D-11 R=-9.78D-01 Trust test=-9.78D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.20605815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.032333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633124 2.627139 2 9 0 -3.562617 -1.017883 1.751503 3 9 0 -6.953656 -0.906180 -1.480699 4 8 0 -0.769905 0.275552 -1.203632 5 7 0 -2.138743 1.986180 0.763990 6 7 0 1.556314 -1.068445 0.257637 7 7 0 -1.855252 2.696684 -0.349369 8 7 0 -3.726378 3.486135 0.631534 9 7 0 8.613567 0.928106 -1.745830 10 6 0 -1.497814 -0.216166 -0.101791 11 6 0 -0.873093 -1.582564 0.305072 12 6 0 -1.381773 0.793727 1.068039 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802279 -2.536249 -0.888867 15 6 0 0.489297 -1.406004 0.914283 16 6 0 -3.934334 -0.803306 0.467791 17 6 0 -3.417791 -0.208302 -1.772192 18 6 0 2.655889 -0.964238 1.077973 19 6 0 -5.274497 -0.973794 0.158917 20 6 0 -4.752358 -0.368213 -2.134178 21 6 0 -3.260870 2.458882 1.325298 22 6 0 2.411826 -1.233732 2.402342 23 6 0 -5.660373 -0.748566 -1.155945 24 6 0 3.943021 -0.572128 0.491625 25 6 0 -2.836140 3.584630 -0.383374 26 6 0 5.139554 -0.645139 1.221758 27 6 0 3.982844 -0.109138 -0.832834 28 6 0 6.342449 -0.258836 0.652497 29 6 0 5.180358 0.278325 -1.413937 30 6 0 6.367811 0.206439 -0.671250 31 6 0 7.605531 0.604008 -1.263513 32 1 0 -1.531104 -2.008902 1.069150 33 1 0 -0.331253 1.063729 1.198443 34 1 0 -1.765294 0.383514 2.000835 35 1 0 -0.133751 -2.135246 -1.652107 36 1 0 -1.794008 -2.674819 -1.327436 37 1 0 -0.424513 -3.511291 -0.570392 38 1 0 -0.985364 1.225218 -1.278102 39 1 0 -2.686366 0.082954 -2.517841 40 1 0 -5.988727 -1.269222 0.918748 41 1 0 -5.088822 -0.202976 -3.151951 42 1 0 -3.686949 2.036006 2.224016 43 1 0 3.095118 -1.209381 3.239905 44 1 0 -2.900647 4.328062 -1.165789 45 1 0 5.137214 -1.017688 2.241094 46 1 0 3.057369 -0.055766 -1.396091 47 1 0 7.264105 -0.319647 1.222212 48 1 0 5.203994 0.638255 -2.437583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454819 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545747 4.266736 6.301748 0.000000 5 N 4.998354 3.467995 6.048782 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820847 7 N 5.869884 4.596386 6.344624 2.787405 1.350834 8 N 7.094543 4.644063 5.845450 4.734597 2.188148 9 N 9.345254 12.817085 15.677160 9.421749 11.091929 10 C 3.815816 2.888055 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373360 2.395711 3.814238 12 C 3.593757 2.916356 6.358587 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826789 14 C 3.952735 4.110530 6.391153 2.829549 4.997043 15 C 1.749197 4.155669 7.834751 2.983083 4.293727 16 C 5.234939 1.353564 3.594928 3.737806 3.330632 17 C 6.233201 3.618401 3.615846 2.751122 3.589419 18 C 2.536747 6.255105 9.944523 4.298705 5.638444 19 C 6.554625 2.338548 2.347870 4.869163 4.354366 20 C 7.394291 4.115347 2.358422 4.140082 4.557799 21 C 5.883942 3.515764 5.730090 4.167411 1.340777 22 C 1.712541 6.013663 10.143843 5.040278 5.810310 23 C 7.505854 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623686 11.078774 5.079776 6.603558 25 C 7.016620 5.125290 6.190755 3.986496 2.087547 26 C 4.702805 8.726245 12.394239 6.453829 7.752871 27 C 4.966828 8.027365 10.984627 4.782688 6.664385 28 C 6.077176 9.994713 13.481691 7.369964 8.774004 29 C 6.285541 9.388279 12.191875 5.953980 7.824920 30 C 6.759532 10.294760 13.392334 7.157877 8.808453 31 C 8.184086 11.681112 14.638913 8.382089 10.048485 32 H 2.797449 2.361095 6.092766 3.311146 4.052533 33 H 3.241734 3.883387 7.410437 2.565854 2.075255 34 H 3.293180 2.292695 6.379929 3.357240 2.058589 35 H 4.400681 4.958849 6.931889 2.533332 5.181088 36 H 4.822416 3.918327 5.456514 3.125508 5.120333 37 H 3.893448 4.632060 7.088369 3.854928 5.911121 38 H 5.145234 4.566426 6.340696 0.976645 2.465661 39 H 6.426915 4.495215 4.501535 2.331750 3.833089 40 H 6.972802 2.577337 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762140 5.369354 42 H 5.780653 3.092728 5.749152 4.832920 2.128638 43 H 2.449417 6.824767 11.106480 6.073587 6.613249 44 H 7.958341 6.126004 6.627469 4.578682 3.128731 45 H 4.435367 8.713596 12.651219 6.959359 8.009033 46 H 4.893291 7.393052 10.047437 3.846406 5.986240 47 H 6.780830 10.862117 14.484284 8.413340 9.692283 48 H 7.109437 9.856201 12.292655 6.110783 8.122977 6 7 8 9 10 6 N 0.000000 7 N 5.116975 0.000000 8 N 6.985043 2.255330 0.000000 9 N 7.602955 10.708602 12.824570 0.000000 10 C 3.191122 2.945123 4.383069 10.307873 0.000000 11 C 2.483664 4.439020 5.825763 10.025287 1.556553 12 C 3.571665 2.419602 3.596771 10.384736 1.549791 13 C 4.631378 3.311419 4.125779 11.733299 1.531780 14 C 3.005308 5.365016 6.865208 10.069473 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529176 16 C 5.501061 4.152139 4.297599 12.858760 2.570172 17 C 5.440751 3.592338 4.418369 12.084936 2.544919 18 C 1.375819 5.982479 7.793488 6.859209 4.382317 19 C 6.832179 5.042023 4.744576 14.146505 3.860738 20 C 6.783100 4.579559 4.853638 13.434255 3.840023 21 C 6.065244 2.199277 1.324105 12.360313 3.507254 22 C 2.314948 6.420907 7.942949 7.768042 4.753042 23 C 7.360782 5.196081 4.986794 14.384177 4.326846 24 C 2.448970 6.709126 8.678061 5.391744 5.484663 25 C 6.430836 1.323535 1.353611 11.832548 4.039364 26 C 3.734747 7.909712 9.799007 4.832230 6.781627 27 C 2.827975 6.495363 8.631480 4.832498 5.530234 28 C 4.870162 8.771610 10.742742 3.509812 7.876579 29 C 4.212083 7.515423 9.685243 3.509885 6.823799 30 C 5.063464 8.597889 10.693282 2.592093 7.897527 31 C 6.457866 9.732491 11.845253 1.163531 9.213749 32 H 3.327937 4.925425 5.933478 10.929981 2.141521 33 H 2.999032 2.717506 4.209074 9.417906 2.165549 34 H 4.022437 3.298834 3.917536 11.047843 2.202770 35 H 2.764328 5.292281 7.051376 9.268683 2.819045 36 H 4.039499 5.460165 6.747515 11.021512 2.763134 37 H 3.252200 6.374545 7.830128 10.137889 3.497058 38 H 3.752267 1.945370 4.033809 9.614911 1.929741 39 H 5.198973 3.496370 4.752034 11.357762 2.709138 40 H 7.576610 5.867039 5.273911 15.005173 4.724270 41 H 7.518786 5.168991 5.457156 13.820708 4.711580 42 H 6.402817 3.227060 2.154165 12.972656 3.908192 43 H 3.358825 7.255784 8.682412 7.738197 5.766145 44 H 7.142333 2.102566 2.149661 12.019703 4.873401 45 H 4.093841 8.330766 10.071662 5.636196 7.082030 46 H 2.452244 5.727604 7.916788 5.653464 4.738209 47 H 5.836950 9.732974 11.645753 3.491018 8.861992 48 H 4.845886 7.643999 9.863135 3.491092 7.148440 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891948 3.854836 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827973 4.486771 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403778 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829125 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803709 2.523871 3.402007 5.991538 5.400928 22 C 3.912917 4.503593 6.154383 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527318 6.982492 5.318026 3.578016 25 C 5.570226 3.465678 4.006429 6.469720 6.135868 26 C 6.153943 6.679946 8.288189 6.583040 4.722113 27 C 5.200571 5.762603 6.971113 5.365762 4.115719 28 C 7.344182 7.806675 9.382510 7.655688 5.970252 29 C 6.562178 7.034729 8.236535 6.632456 5.501238 30 C 7.522262 7.964050 9.362692 7.679836 6.298477 31 C 8.895428 9.286753 10.656457 8.982920 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187908 2.617944 34 H 2.745378 1.088793 2.861092 4.219335 3.076711 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881455 2.131142 3.614356 4.907270 40 H 5.161830 5.049958 3.426965 5.636672 6.479470 41 H 5.623756 5.704730 3.426533 5.379606 7.006921 42 H 4.969324 2.862407 3.711435 6.238339 5.568111 43 H 4.949668 5.363954 7.153196 5.830698 3.498211 44 H 6.419494 4.448425 4.798491 7.183217 6.978390 45 H 6.339642 6.866912 8.569957 6.883332 4.849160 46 H 4.546823 5.147772 6.111166 4.615946 3.708903 47 H 8.285536 8.718634 10.374659 8.627660 6.868261 48 H 7.027459 7.462298 8.476178 6.967877 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439584 4.090591 6.840099 4.147095 4.710093 22 C 6.648421 7.243112 1.373371 8.011247 8.523771 23 C 2.370386 2.387639 8.613776 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085485 25 C 4.602662 4.080866 7.279432 5.197970 4.728866 26 C 9.106532 9.076493 2.508205 10.473304 10.449351 27 C 8.053272 7.460671 2.478545 9.350377 8.835404 28 C 10.292853 10.057035 3.777479 11.649387 11.439942 29 C 9.369548 8.619357 3.758526 10.646392 9.979760 30 C 10.413990 9.856068 4.267157 11.731387 11.230697 31 C 11.753571 11.064910 5.695692 13.054037 12.426613 32 H 2.755106 3.856809 4.315359 3.989105 4.830078 33 H 4.123331 4.468719 3.612504 5.446813 5.718653 34 H 2.909210 4.161337 4.713276 4.189206 5.156160 35 H 4.551094 3.809521 4.075131 5.572795 4.968534 36 H 3.362498 2.986333 5.339819 4.149281 3.837069 37 H 4.553005 4.616685 4.323594 5.522058 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347718 4.591192 7.109604 3.980432 5.090110 43 H 7.567213 8.278965 2.219677 8.921796 9.548362 44 H 5.483431 4.605839 7.994873 5.958161 5.140195 45 H 9.245732 9.484181 2.740927 10.617962 10.833673 46 H 7.274391 6.487866 2.665989 8.525304 7.850747 47 H 11.234238 11.094221 4.655314 12.600596 12.476502 48 H 9.696820 8.688762 4.628169 10.915094 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853823 0.000000 23 C 4.711890 8.834998 0.000000 24 C 7.859903 2.536360 9.745296 0.000000 25 C 2.089800 7.649704 5.229699 8.000080 0.000000 26 C 8.956160 3.029971 11.059051 1.403609 9.169466 27 C 7.982709 3.768179 9.669793 1.403615 7.768171 28 C 10.003119 4.411596 12.148171 2.425137 10.004587 29 C 9.138521 4.951270 10.892315 2.425992 8.732580 30 C 10.088171 5.212570 12.075768 2.799652 9.808555 31 C 11.323479 6.617429 13.335114 4.228213 10.894368 32 H 4.797790 4.233791 4.856991 5.688928 5.924572 33 H 3.247337 3.775206 6.101400 4.630879 3.889929 34 H 2.645798 4.497223 5.139894 5.981289 4.132591 35 H 6.304746 4.871473 5.719494 4.864052 6.452099 36 H 5.961842 5.803190 4.323036 6.375248 6.415450 37 H 6.876156 4.697791 5.948929 5.370466 7.496868 38 H 3.671177 5.579695 5.076068 5.536367 3.129335 39 H 4.554646 7.206485 3.375042 7.309910 4.103671 40 H 4.637375 8.530627 2.164082 9.965339 5.932471 41 H 5.520204 9.390013 2.146713 9.746081 5.204379 42 H 1.080769 6.922286 4.803372 8.247423 3.149698 43 H 7.584224 1.081200 9.807879 2.945858 8.443372 44 H 3.135141 8.478648 5.778264 8.578734 1.081214 45 H 9.135264 2.738690 11.322553 2.164548 9.573064 46 H 7.324585 4.028948 8.748524 2.148134 7.000823 47 H 10.886043 5.076699 13.148450 3.409854 10.946974 48 H 9.440756 5.892828 11.027255 3.411061 8.805944 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512713 8.386274 33 H 5.731536 4.910513 6.825360 6.149736 7.007721 34 H 7.024387 6.427555 8.244157 7.740401 8.562639 35 H 6.187672 4.660760 7.125538 5.841388 6.979677 36 H 7.661089 6.340297 8.715449 7.574320 8.680295 37 H 6.510413 5.573896 7.606951 6.818162 7.743859 38 H 6.874748 5.163512 7.721818 6.239486 7.448178 39 H 8.704007 6.881461 9.575352 7.946201 9.241388 40 H 11.149885 10.190488 12.375366 11.514547 12.545505 41 H 11.133037 9.363878 12.047859 10.426332 11.729276 42 H 9.279020 8.530632 10.407920 9.744397 10.622056 43 H 2.927628 4.311124 4.259504 5.312226 5.292655 44 H 9.750792 8.196465 10.477625 9.042377 10.155622 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322567 3.301125 0.000000 34 H 9.925570 2.578088 1.778482 0.000000 35 H 8.218943 3.061666 4.289299 4.727586 0.000000 36 H 9.955206 2.501238 4.743043 4.520134 1.775669 37 H 9.049735 2.483911 4.905944 4.855761 1.774303 38 H 8.613338 4.033232 2.566557 3.473929 3.486810 39 H 10.381136 4.310104 4.507687 4.621379 3.490809 40 H 13.895147 4.521078 6.126002 4.662600 6.452909 41 H 12.859394 5.808305 6.570002 6.159627 5.525931 42 H 11.905192 4.726803 3.641128 2.544268 6.711847 43 H 6.626687 5.172364 4.590710 5.262719 5.934190 44 H 11.147103 6.857675 4.779879 5.184206 7.047451 45 H 4.583095 6.842692 5.943363 7.047390 6.647483 46 H 4.597680 5.562934 4.412214 5.915247 3.817464 47 H 2.673675 8.957272 7.720347 9.090144 8.141645 48 H 2.673386 8.041528 6.636315 8.266524 6.066367 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133477 4.671952 2.394813 0.000000 40 H 4.961523 6.181011 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731746 2.501129 4.303173 42 H 6.195798 7.016033 4.496751 5.225015 4.233963 43 H 6.849209 5.674941 6.556675 8.261194 9.375905 44 H 7.091623 8.242645 3.648090 4.460370 6.723921 45 H 7.970090 6.712326 7.409543 9.223193 11.207071 46 H 5.513620 4.974528 4.242467 5.853892 9.416093 47 H 9.700358 8.515566 8.757391 10.637760 13.290272 48 H 7.821823 7.237764 6.324324 7.910283 11.839782 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432907 7.586897 0.000000 44 H 5.409552 4.166841 9.274838 0.000000 45 H 11.589672 9.337623 2.281343 10.236753 0.000000 46 H 8.334574 7.935143 4.777521 7.400603 4.298857 47 H 13.105026 11.246257 4.716266 11.429170 2.459481 48 H 10.351814 10.135733 6.332060 8.995406 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931082353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388486025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3191 617. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001361 -0.000001757 -0.000001416 2 9 0.000000941 -0.000001179 0.000001013 3 9 -0.000000615 0.000000888 0.000002681 4 8 -0.000000542 0.000000889 0.000000701 5 7 0.000000218 -0.000000489 0.000002217 6 7 0.000000009 -0.000000176 -0.000001519 7 7 -0.000000037 0.000000271 0.000002581 8 7 0.000000150 -0.000000630 0.000004261 9 7 -0.000000746 0.000001226 -0.000003395 10 6 -0.000000105 0.000000054 0.000000481 11 6 0.000000138 -0.000000164 -0.000000530 12 6 0.000000430 -0.000000888 0.000001145 13 6 -0.000000250 0.000000297 0.000001343 14 6 -0.000000337 0.000000607 -0.000001293 15 6 0.000000417 -0.000000587 -0.000001182 16 6 0.000000274 -0.000000346 0.000001169 17 6 -0.000000787 0.000001100 0.000001553 18 6 0.000000628 -0.000000730 -0.000001819 19 6 0.000000108 -0.000000170 0.000001804 20 6 -0.000000957 0.000001334 0.000001969 21 6 0.000000515 -0.000000784 0.000003290 22 6 0.000001060 -0.000001530 -0.000001796 23 6 -0.000000645 0.000000667 0.000002250 24 6 0.000000316 -0.000000322 -0.000002172 25 6 -0.000000010 0.000000037 0.000003575 26 6 0.000000549 -0.000000746 -0.000002803 27 6 -0.000000327 0.000000559 -0.000001834 28 6 0.000000359 -0.000000263 -0.000003357 29 6 -0.000000385 0.000000968 -0.000002166 30 6 -0.000000239 0.000000499 -0.000002813 31 6 -0.000000907 0.000000801 -0.000002984 32 1 0.000000478 -0.000000736 -0.000000567 33 1 0.000000574 -0.000000789 0.000000853 34 1 0.000000961 -0.000001330 0.000001125 35 1 -0.000000773 0.000001024 -0.000001286 36 1 -0.000000580 0.000000832 -0.000000900 37 1 -0.000000211 0.000000338 -0.000002071 38 1 -0.000000574 0.000000779 0.000001302 39 1 -0.000001192 0.000001618 0.000001299 40 1 0.000000451 -0.000000673 0.000001952 41 1 -0.000001453 0.000002002 0.000002265 42 1 0.000001076 -0.000001525 0.000003022 43 1 0.000001509 -0.000002096 -0.000002184 44 1 -0.000000580 0.000000745 0.000004190 45 1 0.000001047 -0.000001400 -0.000003003 46 1 -0.000000712 0.000000907 -0.000001451 47 1 0.000000532 -0.000000723 -0.000003573 48 1 -0.000001135 0.000001590 -0.000001923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004261 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000065 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.59D-11 DEPred=-1.03D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.86525888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 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R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 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-0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12117 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.235795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633108 2.627135 2 9 0 -3.562616 -1.017903 1.751492 3 9 0 -6.953650 -0.906175 -1.480717 4 8 0 -0.769902 0.275575 -1.203617 5 7 0 -2.138756 1.986175 0.764015 6 7 0 1.556318 -1.068445 0.257632 7 7 0 -1.855266 2.696690 -0.349337 8 7 0 -3.726405 3.486115 0.631563 9 7 0 8.613580 0.928063 -1.745846 10 6 0 -1.497814 -0.216158 -0.101786 11 6 0 -0.873091 -1.582559 0.305065 12 6 0 -1.381781 0.793724 1.068055 13 6 0 -2.971742 -0.418635 -0.466324 14 6 0 -0.802274 -2.536233 -0.888882 15 6 0 0.489299 -1.405999 0.914277 16 6 0 -3.934332 -0.803313 0.467781 17 6 0 -3.417787 -0.208279 -1.772192 18 6 0 2.655892 -0.964231 1.077970 19 6 0 -5.274494 -0.973803 0.158903 20 6 0 -4.752353 -0.368191 -2.134184 21 6 0 -3.260890 2.458862 1.325321 22 6 0 2.411823 -1.233716 2.402341 23 6 0 -5.660369 -0.748560 -1.155958 24 6 0 3.943025 -0.572129 0.491621 25 6 0 -2.836162 3.584627 -0.383341 26 6 0 5.139549 -0.645073 1.221778 27 6 0 3.982861 -0.109213 -0.832863 28 6 0 6.342445 -0.258781 0.652513 29 6 0 5.180377 0.278238 -1.413970 30 6 0 6.367819 0.206417 -0.671260 31 6 0 7.605542 0.603974 -1.263526 32 1 0 -1.531101 -2.008904 1.069139 33 1 0 -0.331262 1.063730 1.198462 34 1 0 -1.765300 0.383500 2.000847 35 1 0 -0.133748 -2.135222 -1.652120 36 1 0 -1.794003 -2.674802 -1.327453 37 1 0 -0.424504 -3.511276 -0.570416 38 1 0 -0.985364 1.225241 -1.278079 39 1 0 -2.686361 0.082989 -2.517837 40 1 0 -5.988725 -1.269243 0.918728 41 1 0 -5.088814 -0.202944 -3.151955 42 1 0 -3.686969 2.035974 2.224033 43 1 0 3.095113 -1.209363 3.239906 44 1 0 -2.900673 4.328064 -1.165750 45 1 0 5.137200 -1.017559 2.241137 46 1 0 3.057393 -0.055890 -1.396137 47 1 0 7.264092 -0.319540 1.222247 48 1 0 5.204023 0.638110 -2.437636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454813 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545733 4.266733 6.301750 0.000000 5 N 4.998335 3.467993 6.048778 2.944739 0.000000 6 N 2.562173 5.332697 8.687217 3.058257 4.820861 7 N 5.869864 4.596383 6.344618 2.787402 1.350834 8 N 7.094524 4.644055 5.845430 4.734592 2.188148 9 N 9.345256 12.817094 15.677160 9.421756 11.091967 10 C 3.815807 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105565 6.373359 2.395711 3.814237 12 C 3.593739 2.916354 6.358586 2.409018 1.444781 13 C 4.998338 2.372123 4.137907 2.423557 2.826785 14 C 3.952743 4.110522 6.391149 2.829552 4.997041 15 C 1.749197 4.155667 7.834750 2.983078 4.293727 16 C 5.234935 1.353564 3.594927 3.737805 3.330629 17 C 6.233196 3.618400 3.615846 2.751124 3.589414 18 C 2.536747 6.255106 9.944523 4.298700 5.638449 19 C 6.554623 2.338549 2.347869 4.869163 4.354363 20 C 7.394287 4.115346 2.358422 4.140084 4.557793 21 C 5.883924 3.515758 5.730078 4.167408 1.340777 22 C 1.712540 6.013660 10.143841 5.040265 5.810299 23 C 7.505851 3.595327 1.342716 4.996777 4.854568 24 C 3.975754 7.623690 11.078774 5.079776 6.603573 25 C 7.016601 5.125284 6.190738 3.986491 2.087546 26 C 4.702805 8.726241 12.394237 6.453816 7.752853 27 C 4.966830 8.027380 10.984631 4.782706 6.664448 28 C 6.077177 9.994712 13.481689 7.369955 8.773997 29 C 6.285543 9.388294 12.191879 5.953997 7.824984 30 C 6.759534 10.294768 13.392335 7.157881 8.808483 31 C 8.184088 11.681121 14.638913 8.382094 10.048519 32 H 2.797451 2.361089 6.092767 3.311147 4.052530 33 H 3.241715 3.883386 7.410435 2.565849 2.075255 34 H 3.293163 2.292696 6.379931 3.357239 2.058589 35 H 4.400688 4.958842 6.931882 2.533335 5.181088 36 H 4.822422 3.918317 5.456508 3.125514 5.120331 37 H 3.893462 4.632053 7.088366 3.854930 5.911119 38 H 5.145217 4.566424 6.340697 0.976644 2.465660 39 H 6.426911 4.495215 4.501535 2.331754 3.833085 40 H 6.972800 2.577338 2.611558 5.841825 5.044199 41 H 8.346995 5.199734 2.600997 4.762142 5.369348 42 H 5.780635 3.092721 5.749141 4.832916 2.128637 43 H 2.449415 6.824763 11.106477 6.073573 6.613235 44 H 7.958321 6.125997 6.627449 4.578677 3.128730 45 H 4.435366 8.713585 12.651216 6.959338 8.008985 46 H 4.893293 7.393076 10.047444 3.846443 5.986339 47 H 6.780829 10.862110 14.484279 8.413326 9.692257 48 H 7.109440 9.856223 12.292661 6.110811 8.123069 6 7 8 9 10 6 N 0.000000 7 N 5.116987 0.000000 8 N 6.985055 2.255330 0.000000 9 N 7.602954 10.708642 12.824621 0.000000 10 C 3.191128 2.945121 4.383062 10.307883 0.000000 11 C 2.483664 4.439018 5.825757 10.025286 1.556553 12 C 3.571678 2.419601 3.596770 10.384763 1.549791 13 C 4.631381 3.311413 4.125766 11.733305 1.531780 14 C 3.005303 5.365015 6.865199 10.069460 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501063 4.152134 4.297586 12.858767 2.570171 17 C 5.440752 3.592330 4.418351 12.084939 2.544919 18 C 1.375819 5.982482 7.793495 6.859210 4.382318 19 C 6.832181 5.042018 4.744560 14.146510 3.860738 20 C 6.783101 4.579551 4.853617 13.434256 3.840023 21 C 6.065257 2.199277 1.324105 12.360358 3.507249 22 C 2.314948 6.420894 7.942940 7.768045 4.753035 23 C 7.360783 5.196075 4.986774 14.384180 4.326845 24 C 2.448970 6.709141 8.678080 5.391745 5.484668 25 C 6.430848 1.323535 1.353612 11.832597 4.039358 26 C 3.734751 7.909691 9.798990 4.832229 6.781620 27 C 2.827970 6.495430 8.631552 4.832498 5.530254 28 C 4.870165 8.771601 10.742738 3.509811 7.876576 29 C 4.212080 7.515493 9.685321 3.509885 6.823818 30 C 5.063464 8.597920 10.693321 2.592093 7.897535 31 C 6.457865 9.732527 11.845299 1.163531 9.213759 32 H 3.327937 4.925422 5.933470 10.929980 2.141522 33 H 2.999049 2.717504 4.209075 9.417938 2.165549 34 H 4.022448 3.298834 3.917536 11.047868 2.202771 35 H 2.764324 5.292281 7.051369 9.268670 2.819046 36 H 4.039495 5.460164 6.747504 11.021500 2.763135 37 H 3.252190 6.374543 7.830120 10.137866 3.497058 38 H 3.752272 1.945367 4.033805 9.614928 1.929741 39 H 5.198976 3.496361 4.752018 11.357763 2.709139 40 H 7.576611 5.867035 5.273896 15.005179 4.724269 41 H 7.518786 5.168982 5.457134 13.820706 4.711580 42 H 6.402828 3.227060 2.154165 12.972698 3.908187 43 H 3.358826 7.255768 8.682400 7.738203 5.766137 44 H 7.142345 2.102566 2.149662 12.019755 4.873395 45 H 4.093849 8.330714 10.071608 5.636194 7.082016 46 H 2.452233 5.727714 7.916898 5.653465 4.738243 47 H 5.836954 9.732945 11.645726 3.491017 8.861984 48 H 4.845880 7.644102 9.863247 3.491092 7.148467 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827968 4.486770 17 C 3.560775 3.635427 1.395885 3.611165 4.890498 18 C 3.665164 4.403783 5.861125 4.277687 2.217223 19 C 4.445706 4.370803 2.449854 4.851783 5.829125 20 C 4.740601 4.792195 2.440261 4.674859 6.151835 21 C 4.803705 2.523870 3.401998 5.991532 5.400928 22 C 3.912917 4.503583 6.154378 4.781121 2.437235 23 C 5.074265 5.062725 2.795203 5.183453 6.522002 24 C 4.924504 5.527331 6.982494 5.318021 3.578016 25 C 5.570221 3.465677 4.006417 6.469714 6.135866 26 C 6.153948 6.679933 8.288184 6.583056 4.722116 27 C 5.200566 5.762652 6.971126 5.365731 4.115716 28 C 7.344186 7.806670 9.382507 7.655697 5.970255 29 C 6.562173 7.034777 8.236548 6.632426 5.501236 30 C 7.522262 7.964072 9.362697 7.679826 6.298477 31 C 8.895427 9.286778 10.656463 8.982907 7.708679 32 H 1.094787 2.806603 2.638570 2.154788 2.114118 33 H 2.845098 1.092474 3.455583 4.187910 2.617946 34 H 2.745378 1.088794 2.861094 4.219336 3.076712 35 H 2.163940 4.187560 3.522355 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093194 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418201 2.703141 3.785985 3.728871 39 H 3.745767 3.881455 2.131143 3.614360 4.907271 40 H 5.161828 5.049957 3.426965 5.636665 6.479469 41 H 5.623757 5.704728 3.426533 5.379606 7.006920 42 H 4.969319 2.862405 3.711426 6.238331 5.568111 43 H 4.949667 5.363942 7.153190 5.830703 3.498211 44 H 6.419489 4.448424 4.798479 7.183209 6.978388 45 H 6.339653 6.866876 8.569948 6.883367 4.849168 46 H 4.546813 5.147849 6.111187 4.615889 3.708896 47 H 8.285541 8.718615 10.374652 8.627679 6.868265 48 H 7.027452 7.462365 8.476197 6.967832 6.135333 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751626 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439576 4.090580 6.840106 4.147085 4.710081 22 C 6.648418 7.243107 1.373371 8.011245 8.523767 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880785 7.709655 1.467740 9.232264 9.085485 25 C 4.602651 4.080849 7.279437 5.197958 4.728848 26 C 9.106529 9.076488 2.508205 10.473302 10.449347 27 C 8.053285 7.460679 2.478545 9.350387 8.835409 28 C 10.292852 10.057031 3.777479 11.649385 11.439938 29 C 9.369561 8.619365 3.758526 10.646402 9.979765 30 C 10.413995 9.856070 4.267157 11.731392 11.230697 31 C 11.753577 11.064912 5.695692 13.054042 12.426613 32 H 2.755105 3.856812 4.315360 3.989104 4.830080 33 H 4.123331 4.468717 3.612511 5.446812 5.718651 34 H 2.909212 4.161339 4.713281 4.189209 5.156161 35 H 4.551088 3.809519 4.075132 5.572788 4.968530 36 H 3.362491 2.986335 5.339819 4.149273 3.837069 37 H 4.553000 4.616686 4.323593 5.522054 5.572668 38 H 3.982395 2.866323 4.858343 5.029647 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347709 4.591182 7.109611 3.980421 5.090099 43 H 7.567209 8.278959 2.219678 8.921793 9.548357 44 H 5.483420 4.605821 7.994878 5.958147 5.140174 45 H 9.245723 9.484173 2.740929 10.617956 10.833668 46 H 7.274411 6.487881 2.665988 8.525319 7.850756 47 H 11.234232 11.094214 4.655315 12.600591 12.476495 48 H 9.696839 8.688774 4.628170 10.915108 10.011700 21 22 23 24 25 21 C 0.000000 22 C 6.853815 0.000000 23 C 4.711878 8.834996 0.000000 24 C 7.859921 2.536361 9.745297 0.000000 25 C 2.089800 7.649693 5.229683 8.000098 0.000000 26 C 8.956144 3.029969 11.059048 1.403609 9.169446 27 C 7.982775 3.768183 9.669800 1.403615 7.768243 28 C 10.003114 4.411596 12.148168 2.425137 10.004579 29 C 9.138590 4.951275 10.892321 2.425993 8.732658 30 C 10.088205 5.212572 12.075770 2.799653 9.808592 31 C 11.323519 6.617431 13.335115 4.228214 10.894411 32 H 4.797784 4.233793 4.856992 5.688929 5.924565 33 H 3.247338 3.775195 6.101399 4.630895 3.889929 34 H 2.645799 4.497215 5.139897 5.981301 4.132591 35 H 6.304742 4.871478 5.719488 4.864048 6.452093 36 H 5.961834 5.803194 4.323031 6.375245 6.415441 37 H 6.876151 4.697800 5.948927 5.370458 7.496861 38 H 3.671175 5.579681 5.076069 5.536370 3.129331 39 H 4.554636 7.206479 3.375042 7.309910 4.103655 40 H 4.637366 8.530626 2.164082 9.965342 5.932460 41 H 5.520191 9.390008 2.146713 9.746079 5.204359 42 H 1.080769 6.922278 4.803361 8.247440 3.149698 43 H 7.584213 1.081200 9.807875 2.945860 8.443357 44 H 3.135141 8.478636 5.778246 8.578751 1.081214 45 H 9.135214 2.738684 11.322549 2.164548 9.573009 46 H 7.324685 4.028954 8.748534 2.148133 7.000937 47 H 10.886018 5.076697 13.148445 3.409854 10.946943 48 H 9.440854 5.892833 11.027264 3.411061 8.806058 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792194 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717247 2.451727 2.451563 1.428561 32 H 6.810353 6.134347 8.076462 7.512709 8.386274 33 H 5.731520 4.910574 6.825354 6.149794 7.007749 34 H 7.024375 6.427599 8.244153 7.740445 8.562660 35 H 6.187689 4.660726 7.125549 5.841356 6.979666 36 H 7.661104 6.340269 8.715458 7.574293 8.680285 37 H 6.510435 5.573848 7.606963 6.818116 7.743841 38 H 6.874730 5.163549 7.721806 6.239523 7.448190 39 H 8.704002 6.881468 9.575347 7.946208 9.241389 40 H 11.149883 10.190499 12.375365 11.514557 12.545510 41 H 11.133033 9.363880 12.047854 10.426333 11.729274 42 H 9.279006 8.530693 10.407916 9.744462 10.622089 43 H 2.927624 4.311134 4.259504 5.312235 5.292662 44 H 9.750771 8.196540 10.477616 9.042459 10.155660 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159931 48 H 3.878405 2.150587 3.413127 1.085338 2.158903 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322597 3.301124 0.000000 34 H 9.925594 2.578086 1.778482 0.000000 35 H 8.218930 3.061667 4.289303 4.727588 0.000000 36 H 9.955195 2.501237 4.743045 4.520134 1.775669 37 H 9.049714 2.483912 4.905946 4.855761 1.774302 38 H 8.613353 4.033232 2.566552 3.473929 3.486813 39 H 10.381136 4.310109 4.507685 4.621381 3.490810 40 H 13.895153 4.521076 6.126002 4.662602 6.452901 41 H 12.859391 5.808308 6.569999 6.159629 5.525928 42 H 11.905230 4.726794 3.641129 2.544267 6.711841 43 H 6.626694 5.172364 4.590696 5.262708 5.934195 44 H 11.147149 6.857669 4.779879 5.184206 7.047445 45 H 4.583093 6.842703 5.943317 7.047355 6.647520 46 H 4.597680 5.562925 4.412310 5.915313 3.817399 47 H 2.673674 8.957278 7.720325 9.090127 8.141666 48 H 2.673386 8.041520 6.636395 8.266584 6.066317 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983298 4.821820 0.000000 39 H 3.133485 4.671957 2.394813 0.000000 40 H 4.961514 6.181004 6.006832 4.954202 0.000000 41 H 4.504961 6.274169 4.731746 2.501128 4.303173 42 H 6.195787 7.016025 4.496748 5.225007 4.233953 43 H 6.849214 5.674951 6.556659 8.261187 9.375903 44 H 7.091614 8.242638 3.648086 4.460350 6.723909 45 H 7.970123 6.712378 7.409509 9.223185 11.207066 46 H 5.513570 4.974447 4.242537 5.853906 9.416108 47 H 9.700377 8.515594 8.757368 10.637752 13.290268 48 H 7.821780 7.237695 6.324382 7.910294 11.839796 41 42 43 44 45 41 H 0.000000 42 H 5.989922 0.000000 43 H 10.432901 7.586886 0.000000 44 H 5.409528 4.166842 9.274823 0.000000 45 H 11.589668 9.337576 2.281326 10.236697 0.000000 46 H 8.334579 7.935235 4.777533 7.400721 4.298856 47 H 13.105019 11.246233 4.716262 11.429138 2.459479 48 H 10.351817 10.135823 6.332072 8.995529 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935958002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1393361077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1439 725. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001085 -0.000001693 -0.000001412 2 9 0.000000692 -0.000001230 0.000001039 3 9 -0.000000730 0.000000875 0.000002668 4 8 -0.000000537 0.000000603 0.000000373 5 7 0.000000521 -0.000000661 0.000002494 6 7 0.000000290 -0.000000133 -0.000001252 7 7 -0.000000340 0.000000114 0.000002783 8 7 0.000000449 -0.000000235 0.000003795 9 7 -0.000000850 0.000001221 -0.000003381 10 6 0.000000071 0.000000012 0.000000737 11 6 0.000000221 -0.000000285 -0.000000699 12 6 0.000000619 -0.000000509 0.000001260 13 6 -0.000000137 0.000000227 0.000000839 14 6 -0.000000429 0.000000475 -0.000001226 15 6 0.000000490 -0.000000648 -0.000000987 16 6 0.000000149 -0.000000400 0.000001587 17 6 -0.000000873 0.000001127 0.000001364 18 6 0.000000382 -0.000000682 -0.000001893 19 6 0.000000084 -0.000000177 0.000001908 20 6 -0.000001026 0.000001329 0.000002057 21 6 0.000000724 -0.000001089 0.000002946 22 6 0.000001231 -0.000001599 -0.000001999 23 6 -0.000000346 0.000000732 0.000002049 24 6 0.000000176 -0.000000259 -0.000002191 25 6 -0.000000540 0.000000446 0.000003833 26 6 0.000000689 -0.000000778 -0.000002737 27 6 -0.000000434 0.000000617 -0.000002074 28 6 0.000000241 -0.000000507 -0.000002814 29 6 -0.000000920 0.000000943 -0.000002184 30 6 -0.000000278 0.000000531 -0.000002884 31 6 -0.000000387 0.000000932 -0.000003179 32 1 0.000000599 -0.000000719 -0.000000584 33 1 0.000000528 -0.000000819 0.000000917 34 1 0.000000901 -0.000001370 0.000001063 35 1 -0.000000693 0.000001123 -0.000001337 36 1 -0.000000577 0.000000845 -0.000000870 37 1 -0.000000238 0.000000388 -0.000002080 38 1 -0.000000636 0.000000848 0.000001288 39 1 -0.000001126 0.000001592 0.000001386 40 1 0.000000450 -0.000000685 0.000002032 41 1 -0.000001462 0.000001995 0.000002266 42 1 0.000000960 -0.000001474 0.000003137 43 1 0.000001579 -0.000002111 -0.000002231 44 1 -0.000000572 0.000000694 0.000004239 45 1 0.000001074 -0.000001469 -0.000003060 46 1 -0.000000550 0.000000954 -0.000001405 47 1 0.000000632 -0.000000769 -0.000003532 48 1 -0.000001156 0.000001680 -0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000082 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= 2.59D-11 DEPred=-2.24D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-7.87253682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 -0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00001 -0.00001 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34132 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00001 0.00001 3.00614 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 D11 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-0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.660606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633123 2.627139 2 9 0 -3.562617 -1.017883 1.751504 3 9 0 -6.953656 -0.906182 -1.480700 4 8 0 -0.769906 0.275551 -1.203632 5 7 0 -2.138743 1.986180 0.763989 6 7 0 1.556313 -1.068444 0.257638 7 7 0 -1.855252 2.696684 -0.349371 8 7 0 -3.726377 3.486137 0.631533 9 7 0 8.613566 0.928107 -1.745831 10 6 0 -1.497814 -0.216166 -0.101791 11 6 0 -0.873093 -1.582564 0.305073 12 6 0 -1.381774 0.793728 1.068039 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802278 -2.536250 -0.888865 15 6 0 0.489297 -1.406003 0.914284 16 6 0 -3.934334 -0.803306 0.467791 17 6 0 -3.417791 -0.208303 -1.772192 18 6 0 2.655890 -0.964237 1.077973 19 6 0 -5.274497 -0.973794 0.158917 20 6 0 -4.752358 -0.368215 -2.134179 21 6 0 -3.260870 2.458883 1.325296 22 6 0 2.411826 -1.233732 2.402343 23 6 0 -5.660373 -0.748568 -1.155946 24 6 0 3.943021 -0.572128 0.491625 25 6 0 -2.836139 3.584632 -0.383376 26 6 0 5.139555 -0.645144 1.221757 27 6 0 3.982843 -0.109132 -0.832832 28 6 0 6.342450 -0.258841 0.652496 29 6 0 5.180357 0.278331 -1.413935 30 6 0 6.367811 0.206440 -0.671250 31 6 0 7.605531 0.604009 -1.263513 32 1 0 -1.531104 -2.008902 1.069152 33 1 0 -0.331254 1.063730 1.198444 34 1 0 -1.765295 0.383515 2.000835 35 1 0 -0.133751 -2.135247 -1.652106 36 1 0 -1.794008 -2.674820 -1.327435 37 1 0 -0.424512 -3.511291 -0.570390 38 1 0 -0.985364 1.225217 -1.278103 39 1 0 -2.686365 0.082952 -2.517841 40 1 0 -5.988727 -1.269222 0.918748 41 1 0 -5.088821 -0.202979 -3.151951 42 1 0 -3.686949 2.036009 2.224015 43 1 0 3.095119 -1.209382 3.239905 44 1 0 -2.900646 4.328063 -1.165791 45 1 0 5.137216 -1.017699 2.241091 46 1 0 3.057367 -0.055756 -1.396087 47 1 0 7.264106 -0.319656 1.222209 48 1 0 5.203992 0.638265 -2.437579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545747 4.266736 6.301748 0.000000 5 N 4.998355 3.467996 6.048783 2.944742 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820847 7 N 5.869885 4.596387 6.344625 2.787405 1.350834 8 N 7.094544 4.644065 5.845453 4.734598 2.188148 9 N 9.345254 12.817085 15.677159 9.421749 11.091928 10 C 3.815817 2.888055 5.669544 1.409145 2.451672 11 C 2.840293 3.105571 6.373360 2.395711 3.814238 12 C 3.593759 2.916357 6.358587 2.409020 1.444781 13 C 4.998345 2.372124 4.137907 2.423556 2.826790 14 C 3.952735 4.110530 6.391153 2.829549 4.997043 15 C 1.749197 4.155669 7.834751 2.983083 4.293727 16 C 5.234940 1.353564 3.594928 3.737806 3.330632 17 C 6.233201 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255106 9.944523 4.298706 5.638445 19 C 6.554626 2.338548 2.347870 4.869163 4.354367 20 C 7.394291 4.115347 2.358422 4.140082 4.557799 21 C 5.883944 3.515765 5.730091 4.167412 1.340777 22 C 1.712541 6.013664 10.143844 5.040279 5.810312 23 C 7.505854 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623687 11.078774 5.079777 6.603558 25 C 7.016622 5.125292 6.190757 3.986497 2.087547 26 C 4.702805 8.726247 12.394240 6.453830 7.752874 27 C 4.966828 8.027365 10.984627 4.782686 6.664382 28 C 6.077176 9.994715 13.481692 7.369965 8.774007 29 C 6.285540 9.388279 12.191875 5.953979 7.824918 30 C 6.759532 10.294761 13.392334 7.157877 8.808453 31 C 8.184086 11.681113 14.638913 8.382089 10.048485 32 H 2.797449 2.361095 6.092766 3.311146 4.052534 33 H 3.241735 3.883387 7.410437 2.565855 2.075255 34 H 3.293182 2.292695 6.379929 3.357240 2.058588 35 H 4.400681 4.958849 6.931889 2.533331 5.181088 36 H 4.822415 3.918326 5.456513 3.125507 5.120333 37 H 3.893447 4.632060 7.088369 3.854928 5.911121 38 H 5.145234 4.566426 6.340695 0.976645 2.465662 39 H 6.426916 4.495215 4.501535 2.331750 3.833090 40 H 6.972803 2.577336 2.611558 5.841825 5.044202 41 H 8.346999 5.199734 2.600997 4.762139 5.369354 42 H 5.780655 3.092730 5.749153 4.832920 2.128638 43 H 2.449418 6.824769 11.106481 6.073588 6.613252 44 H 7.958342 6.126006 6.627472 4.578683 3.128731 45 H 4.435367 8.713598 12.651219 6.959360 8.009039 46 H 4.893291 7.393052 10.047436 3.846403 5.986234 47 H 6.780830 10.862119 14.484284 8.413342 9.692287 48 H 7.109437 9.856200 12.292654 6.110781 8.122972 6 7 8 9 10 6 N 0.000000 7 N 5.116975 0.000000 8 N 6.985043 2.255330 0.000000 9 N 7.602955 10.708601 12.824569 0.000000 10 C 3.191122 2.945124 4.383070 10.307873 0.000000 11 C 2.483664 4.439020 5.825765 10.025287 1.556553 12 C 3.571665 2.419602 3.596771 10.384736 1.549791 13 C 4.631378 3.311420 4.125782 11.733299 1.531780 14 C 3.005308 5.365017 6.865209 10.069473 2.546771 15 C 1.297557 4.891398 6.464123 8.861604 2.529176 16 C 5.501061 4.152140 4.297601 12.858760 2.570172 17 C 5.440750 3.592339 4.418372 12.084936 2.544919 18 C 1.375819 5.982479 7.793488 6.859209 4.382318 19 C 6.832179 5.042024 4.744579 14.146505 3.860739 20 C 6.783100 4.579560 4.853640 13.434255 3.840023 21 C 6.065244 2.199277 1.324105 12.360313 3.507254 22 C 2.314948 6.420908 7.942951 7.768042 4.753042 23 C 7.360782 5.196082 4.986797 14.384177 4.326846 24 C 2.448970 6.709126 8.678061 5.391744 5.484664 25 C 6.430836 1.323535 1.353611 11.832547 4.039365 26 C 3.734746 7.909715 9.799010 4.832230 6.781628 27 C 2.827976 6.495359 8.631476 4.832498 5.530233 28 C 4.870161 8.771613 10.742745 3.509812 7.876580 29 C 4.212084 7.515420 9.685239 3.509884 6.823798 30 C 5.063464 8.597889 10.693282 2.592093 7.897527 31 C 6.457866 9.732490 11.845252 1.163531 9.213749 32 H 3.327937 4.925425 5.933479 10.929981 2.141521 33 H 2.999032 2.717506 4.209074 9.417906 2.165550 34 H 4.022438 3.298834 3.917536 11.047843 2.202770 35 H 2.764328 5.292281 7.051377 9.268683 2.819045 36 H 4.039498 5.460166 6.747517 11.021512 2.763134 37 H 3.252200 6.374545 7.830130 10.137888 3.497058 38 H 3.752267 1.945370 4.033809 9.614911 1.929741 39 H 5.198973 3.496371 4.752036 11.357761 2.709137 40 H 7.576610 5.867040 5.273913 15.005173 4.724270 41 H 7.518786 5.168991 5.457159 13.820708 4.711580 42 H 6.402817 3.227060 2.154164 12.972656 3.908193 43 H 3.358825 7.255786 8.682414 7.738196 5.766146 44 H 7.142333 2.102566 2.149661 12.019701 4.873402 45 H 4.093840 8.330771 10.071667 5.636197 7.082032 46 H 2.452245 5.727597 7.916781 5.653464 4.738207 47 H 5.836949 9.732979 11.645758 3.491019 8.861994 48 H 4.845886 7.643993 9.863129 3.491092 7.148438 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854836 2.489372 0.000000 16 C 3.163055 3.070241 1.395390 3.827973 4.486771 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403779 5.861125 4.277686 2.217222 19 C 4.445708 4.370804 2.449854 4.851788 5.829126 20 C 4.740600 4.792196 2.440261 4.674860 6.151836 21 C 4.803710 2.523871 3.402008 5.991539 5.400929 22 C 3.912917 4.503595 6.154384 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183457 6.522003 24 C 4.924504 5.527319 6.982492 5.318025 3.578016 25 C 5.570227 3.465678 4.006431 6.469722 6.135868 26 C 6.153942 6.679949 8.288190 6.583038 4.722113 27 C 5.200571 5.762601 6.971112 5.365764 4.115719 28 C 7.344182 7.806677 9.382510 7.655686 5.970252 29 C 6.562178 7.034727 8.236534 6.632457 5.501238 30 C 7.522262 7.964050 9.362692 7.679836 6.298477 31 C 8.895427 9.286753 10.656457 8.982920 7.708679 32 H 1.094787 2.806606 2.638568 2.154788 2.114117 33 H 2.845096 1.092474 3.455585 4.187908 2.617944 34 H 2.745378 1.088794 2.861091 4.219335 3.076712 35 H 2.163939 4.187558 3.522358 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225319 2.418203 2.703141 3.785982 3.728874 39 H 3.745763 3.881455 2.131142 3.614355 4.907270 40 H 5.161830 5.049958 3.426965 5.636672 6.479470 41 H 5.623756 5.704730 3.426533 5.379606 7.006921 42 H 4.969325 2.862407 3.711436 6.238340 5.568112 43 H 4.949668 5.363956 7.153197 5.830697 3.498211 44 H 6.419495 4.448425 4.798494 7.183218 6.978390 45 H 6.339641 6.866917 8.569958 6.883329 4.849159 46 H 4.546824 5.147768 6.111164 4.615949 3.708903 47 H 8.285535 8.718637 10.374660 8.627658 6.868261 48 H 7.027460 7.462294 8.476177 6.967880 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786130 7.983469 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439585 4.090592 6.840100 4.147097 4.710094 22 C 6.648422 7.243113 1.373371 8.011248 8.523772 23 C 2.370386 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232262 9.085485 25 C 4.602664 4.080868 7.279432 5.197973 4.728869 26 C 9.106533 9.076493 2.508205 10.473305 10.449352 27 C 8.053272 7.460671 2.478545 9.350377 8.835404 28 C 10.292854 10.057036 3.777478 11.649388 11.439943 29 C 9.369548 8.619357 3.758526 10.646392 9.979760 30 C 10.413990 9.856068 4.267157 11.731388 11.230697 31 C 11.753571 11.064910 5.695692 13.054037 12.426613 32 H 2.755106 3.856809 4.315358 3.989105 4.830078 33 H 4.123332 4.468720 3.612505 5.446813 5.718654 34 H 2.909209 4.161337 4.713277 4.189206 5.156159 35 H 4.551094 3.809521 4.075131 5.572795 4.968534 36 H 3.362498 2.986333 5.339819 4.149281 3.837069 37 H 4.553005 4.616685 4.323593 5.522059 5.572667 38 H 3.982396 2.866323 4.858347 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347720 4.591193 7.109606 3.980433 5.090111 43 H 7.567214 8.278966 2.219677 8.921797 9.548363 44 H 5.483434 4.605842 7.994874 5.958164 5.140198 45 H 9.245733 9.484182 2.740927 10.617963 10.833674 46 H 7.274390 6.487865 2.665989 8.525303 7.850746 47 H 11.234239 11.094222 4.655314 12.600597 12.476502 48 H 9.696819 8.688760 4.628169 10.915093 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853825 0.000000 23 C 4.711891 8.834999 0.000000 24 C 7.859903 2.536360 9.745296 0.000000 25 C 2.089800 7.649706 5.229702 8.000080 0.000000 26 C 8.956163 3.029971 11.059052 1.403609 9.169469 27 C 7.982706 3.768179 9.669793 1.403615 7.768167 28 C 10.003121 4.411596 12.148171 2.425137 10.004589 29 C 9.138518 4.951270 10.892315 2.425992 8.732576 30 C 10.088171 5.212569 12.075768 2.799652 9.808555 31 C 11.323478 6.617428 13.335113 4.228213 10.894367 32 H 4.797791 4.233791 4.856991 5.688928 5.924573 33 H 3.247337 3.775208 6.101400 4.630880 3.889929 34 H 2.645798 4.497226 5.139894 5.981291 4.132592 35 H 6.304746 4.871473 5.719493 4.864051 6.452099 36 H 5.961843 5.803190 4.323036 6.375248 6.415451 37 H 6.876157 4.697790 5.948929 5.370466 7.496869 38 H 3.671178 5.579697 5.076067 5.536367 3.129336 39 H 4.554647 7.206485 3.375042 7.309909 4.103673 40 H 4.637376 8.530628 2.164082 9.965340 5.932473 41 H 5.520205 9.390013 2.146713 9.746081 5.204381 42 H 1.080769 6.922288 4.803374 8.247424 3.149698 43 H 7.584227 1.081200 9.807880 2.945857 8.443374 44 H 3.135141 8.478650 5.778267 8.578733 1.081214 45 H 9.135270 2.738690 11.322554 2.164548 9.573070 46 H 7.324579 4.028948 8.748523 2.148134 7.000816 47 H 10.886048 5.076699 13.148451 3.409854 10.946978 48 H 9.440750 5.892827 11.027254 3.411061 8.805937 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512713 8.386274 33 H 5.731540 4.910511 6.825363 6.149734 7.007722 34 H 7.024391 6.427554 8.244160 7.740400 8.562640 35 H 6.187670 4.660761 7.125536 5.841389 6.979676 36 H 7.661087 6.340298 8.715447 7.574321 8.680295 37 H 6.510410 5.573898 7.606948 6.818164 7.743859 38 H 6.874750 5.163510 7.721819 6.239484 7.448178 39 H 8.704008 6.881460 9.575352 7.946201 9.241388 40 H 11.149886 10.190488 12.375366 11.514546 12.545505 41 H 11.133037 9.363878 12.047859 10.426332 11.729276 42 H 9.279024 8.530630 10.407923 9.744395 10.622056 43 H 2.927628 4.311124 4.259504 5.312225 5.292655 44 H 9.750795 8.196461 10.477627 9.042373 10.155621 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322567 3.301124 0.000000 34 H 9.925571 2.578088 1.778482 0.000000 35 H 8.218943 3.061666 4.289300 4.727586 0.000000 36 H 9.955206 2.501238 4.743043 4.520134 1.775669 37 H 9.049735 2.483912 4.905944 4.855761 1.774303 38 H 8.613338 4.033232 2.566558 3.473929 3.486810 39 H 10.381135 4.310104 4.507688 4.621378 3.490808 40 H 13.895147 4.521079 6.126002 4.662599 6.452909 41 H 12.859394 5.808306 6.570003 6.159627 5.525931 42 H 11.905192 4.726804 3.641128 2.544268 6.711848 43 H 6.626687 5.172364 4.590712 5.262722 5.934189 44 H 11.147102 6.857677 4.779879 5.184206 7.047452 45 H 4.583095 6.842691 5.943368 7.047395 6.647480 46 H 4.597680 5.562935 4.412209 5.915244 3.817468 47 H 2.673675 8.957271 7.720351 9.090148 8.141643 48 H 2.673386 8.041528 6.636311 8.266521 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394812 0.000000 40 H 4.961523 6.181011 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731745 2.501129 4.303173 42 H 6.195799 7.016034 4.496751 5.225016 4.233964 43 H 6.849209 5.674940 6.556677 8.261194 9.375906 44 H 7.091624 8.242646 3.648091 4.460372 6.723924 45 H 7.970087 6.712321 7.409547 9.223193 11.207072 46 H 5.513624 4.974533 4.242462 5.853890 9.416092 47 H 9.700356 8.515562 8.757394 10.637761 13.290273 48 H 7.821826 7.237767 6.324320 7.910282 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432907 7.586900 0.000000 44 H 5.409555 4.166841 9.274839 0.000000 45 H 11.589673 9.337629 2.281344 10.236759 0.000000 46 H 8.334574 7.935138 4.777521 7.400596 4.298857 47 H 13.105026 11.246261 4.716266 11.429174 2.459481 48 H 10.351813 10.135728 6.332059 8.995399 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1929398763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1386802553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3359 2803. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001393 -0.000001777 -0.000001373 2 9 0.000000997 -0.000001166 0.000001031 3 9 -0.000000564 0.000000897 0.000002699 4 8 -0.000000576 0.000000926 0.000000752 5 7 0.000000219 -0.000000477 0.000002134 6 7 0.000000068 -0.000000178 -0.000001525 7 7 0.000000005 0.000000258 0.000002556 8 7 0.000000114 -0.000000662 0.000004252 9 7 -0.000000761 0.000001217 -0.000003380 10 6 -0.000000076 0.000000073 0.000000431 11 6 0.000000113 -0.000000141 -0.000000507 12 6 0.000000347 -0.000000908 0.000001119 13 6 -0.000000224 0.000000318 0.000001425 14 6 -0.000000311 0.000000639 -0.000001318 15 6 0.000000398 -0.000000576 -0.000001236 16 6 0.000000271 -0.000000347 0.000001136 17 6 -0.000000836 0.000001097 0.000001523 18 6 0.000000652 -0.000000718 -0.000001833 19 6 0.000000075 -0.000000165 0.000001757 20 6 -0.000000936 0.000001329 0.000001992 21 6 0.000000490 -0.000000725 0.000003353 22 6 0.000001083 -0.000001505 -0.000001840 23 6 -0.000000702 0.000000655 0.000002243 24 6 0.000000300 -0.000000334 -0.000002177 25 6 0.000000040 -0.000000023 0.000003606 26 6 0.000000417 -0.000000755 -0.000002856 27 6 -0.000000327 0.000000511 -0.000001668 28 6 0.000000393 -0.000000274 -0.000003305 29 6 -0.000000460 0.000000979 -0.000002242 30 6 -0.000000337 0.000000459 -0.000002734 31 6 -0.000000729 0.000000862 -0.000003080 32 1 0.000000434 -0.000000747 -0.000000550 33 1 0.000000588 -0.000000789 0.000000839 34 1 0.000000968 -0.000001331 0.000001145 35 1 -0.000000789 0.000001008 -0.000001272 36 1 -0.000000594 0.000000830 -0.000000907 37 1 -0.000000202 0.000000321 -0.000002060 38 1 -0.000000558 0.000000774 0.000001300 39 1 -0.000001187 0.000001621 0.000001289 40 1 0.000000456 -0.000000668 0.000001942 41 1 -0.000001442 0.000001998 0.000002276 42 1 0.000001082 -0.000001553 0.000003040 43 1 0.000001476 -0.000002098 -0.000002181 44 1 -0.000000570 0.000000736 0.000004187 45 1 0.000001063 -0.000001399 -0.000003009 46 1 -0.000000713 0.000000920 -0.000001455 47 1 0.000000550 -0.000000722 -0.000003600 48 1 -0.000001099 0.000001609 -0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001457 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 0.000000075 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= 3.64D-11 DEPred=-2.66D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.70927451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.401977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633116 2.627135 2 9 0 -3.562615 -1.017896 1.751496 3 9 0 -6.953653 -0.906174 -1.480709 4 8 0 -0.769903 0.275566 -1.203623 5 7 0 -2.138749 1.986175 0.764006 6 7 0 1.556316 -1.068446 0.257633 7 7 0 -1.855260 2.696686 -0.349350 8 7 0 -3.726393 3.486121 0.631552 9 7 0 8.613574 0.928081 -1.745839 10 6 0 -1.497813 -0.216161 -0.101788 11 6 0 -0.873092 -1.582562 0.305067 12 6 0 -1.381777 0.793724 1.068049 13 6 0 -2.971742 -0.418638 -0.466324 14 6 0 -0.802276 -2.536240 -0.888877 15 6 0 0.489298 -1.406002 0.914278 16 6 0 -3.934332 -0.803309 0.467785 17 6 0 -3.417788 -0.208286 -1.772192 18 6 0 2.655890 -0.964234 1.077971 19 6 0 -5.274495 -0.973798 0.158909 20 6 0 -4.752355 -0.368197 -2.134181 21 6 0 -3.260881 2.458868 1.325313 22 6 0 2.411823 -1.233722 2.402341 23 6 0 -5.660371 -0.748560 -1.155952 24 6 0 3.943023 -0.572129 0.491622 25 6 0 -2.836153 3.584626 -0.383354 26 6 0 5.139550 -0.645095 1.221772 27 6 0 3.982854 -0.109187 -0.832853 28 6 0 6.342445 -0.258798 0.652509 29 6 0 5.180370 0.278269 -1.413958 30 6 0 6.367815 0.206427 -0.671256 31 6 0 7.605537 0.603989 -1.263520 32 1 0 -1.531103 -2.008904 1.069142 33 1 0 -0.331257 1.063728 1.198454 34 1 0 -1.765296 0.383504 2.000842 35 1 0 -0.133750 -2.135233 -1.652116 36 1 0 -1.794006 -2.674808 -1.327448 37 1 0 -0.424509 -3.511283 -0.570408 38 1 0 -0.985362 1.225232 -1.278087 39 1 0 -2.686363 0.082977 -2.517838 40 1 0 -5.988725 -1.269234 0.918737 41 1 0 -5.088818 -0.202953 -3.151952 42 1 0 -3.686959 2.035985 2.224028 43 1 0 3.095114 -1.209370 3.239906 44 1 0 -2.900663 4.328060 -1.165766 45 1 0 5.137204 -1.017602 2.241123 46 1 0 3.057384 -0.055848 -1.396121 47 1 0 7.264095 -0.319574 1.222236 48 1 0 5.204012 0.638161 -2.437617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454813 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545738 4.266734 6.301750 0.000000 5 N 4.998341 3.467993 6.048779 2.944739 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820854 7 N 5.869871 4.596383 6.344619 2.787402 1.350834 8 N 7.094530 4.644057 5.845435 4.734593 2.188148 9 N 9.345255 12.817089 15.677160 9.421752 11.091949 10 C 3.815810 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395711 3.814236 12 C 3.593745 2.916354 6.358586 2.409019 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826785 14 C 3.952740 4.110524 6.391151 2.829552 4.997041 15 C 1.749197 4.155666 7.834750 2.983079 4.293726 16 C 5.234936 1.353564 3.594927 3.737806 3.330629 17 C 6.233198 3.618400 3.615846 2.751124 3.589415 18 C 2.536747 6.255104 9.944522 4.298701 5.638445 19 C 6.554622 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140084 4.557795 21 C 5.883929 3.515759 5.730081 4.167409 1.340777 22 C 1.712540 6.013659 10.143841 5.040269 5.810301 23 C 7.505852 3.595327 1.342716 4.996777 4.854568 24 C 3.975753 7.623686 11.078773 5.079775 6.603565 25 C 7.016607 5.125284 6.190741 3.986492 2.087547 26 C 4.702805 8.726240 12.394237 6.453819 7.752856 27 C 4.966829 8.027373 10.984630 4.782698 6.664423 28 C 6.077177 9.994710 13.481689 7.369957 8.773996 29 C 6.285542 9.388287 12.191877 5.953990 7.824959 30 C 6.759533 10.294763 13.392334 7.157878 8.808469 31 C 8.184087 11.681115 14.638913 8.382090 10.048503 32 H 2.797451 2.361090 6.092766 3.311147 4.052531 33 H 3.241722 3.883386 7.410435 2.565850 2.075255 34 H 3.293168 2.292695 6.379930 3.357239 2.058589 35 H 4.400685 4.958844 6.931886 2.533335 5.181088 36 H 4.822420 3.918320 5.456511 3.125512 5.120331 37 H 3.893456 4.632054 7.088367 3.854930 5.911119 38 H 5.145222 4.566424 6.340697 0.976644 2.465660 39 H 6.426913 4.495215 4.501535 2.331753 3.833086 40 H 6.972800 2.577338 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762142 5.369349 42 H 5.780640 3.092723 5.749144 4.832917 2.128638 43 H 2.449416 6.824762 11.106477 6.073576 6.613238 44 H 7.958328 6.125998 6.627453 4.578677 3.128731 45 H 4.435366 8.713586 12.651216 6.959344 8.008998 46 H 4.893292 7.393066 10.047441 3.846429 5.986302 47 H 6.780829 10.862110 14.484280 8.413329 9.692262 48 H 7.109439 9.856214 12.292659 6.110800 8.123034 6 7 8 9 10 6 N 0.000000 7 N 5.116982 0.000000 8 N 6.985049 2.255330 0.000000 9 N 7.602954 10.708624 12.824599 0.000000 10 C 3.191125 2.945121 4.383064 10.307878 0.000000 11 C 2.483664 4.439018 5.825758 10.025287 1.556553 12 C 3.571672 2.419601 3.596770 10.384751 1.549791 13 C 4.631380 3.311414 4.125769 11.733302 1.531780 14 C 3.005305 5.365014 6.865201 10.069466 2.546772 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501062 4.152135 4.297589 12.858763 2.570171 17 C 5.440752 3.592331 4.418356 12.084937 2.544919 18 C 1.375819 5.982479 7.793490 6.859209 4.382317 19 C 6.832179 5.042018 4.744564 14.146507 3.860738 20 C 6.783101 4.579552 4.853622 13.434255 3.840023 21 C 6.065251 2.199277 1.324105 12.360338 3.507250 22 C 2.314948 6.420896 7.942941 7.768043 4.753036 23 C 7.360782 5.196076 4.986779 14.384178 4.326846 24 C 2.448970 6.709133 8.678071 5.391745 5.484665 25 C 6.430842 1.323535 1.353612 11.832576 4.039359 26 C 3.734750 7.909695 9.798992 4.832229 6.781621 27 C 2.827972 6.495404 8.631525 4.832498 5.530246 28 C 4.870164 8.771600 10.742735 3.509812 7.876575 29 C 4.212081 7.515465 9.685291 3.509885 6.823810 30 C 5.063464 8.597906 10.693304 2.592093 7.897531 31 C 6.457865 9.732511 11.845279 1.163531 9.213754 32 H 3.327937 4.925422 5.933471 10.929981 2.141521 33 H 2.999041 2.717505 4.209075 9.417923 2.165549 34 H 4.022443 3.298834 3.917536 11.047856 2.202771 35 H 2.764325 5.292281 7.051371 9.268676 2.819046 36 H 4.039496 5.460163 6.747507 11.021505 2.763135 37 H 3.252195 6.374543 7.830122 10.137877 3.497058 38 H 3.752269 1.945367 4.033806 9.614919 1.929741 39 H 5.198975 3.496363 4.752022 11.357763 2.709139 40 H 7.576610 5.867035 5.273900 15.005176 4.724269 41 H 7.518786 5.168983 5.457140 13.820707 4.711580 42 H 6.402822 3.227060 2.154165 12.972679 3.908189 43 H 3.358826 7.255772 8.682401 7.738201 5.766139 44 H 7.142339 2.102566 2.149662 12.019733 4.873396 45 H 4.093846 8.330729 10.071623 5.636195 7.082019 46 H 2.452236 5.727674 7.916858 5.653465 4.738230 47 H 5.836953 9.732951 11.645731 3.491017 8.861985 48 H 4.845882 7.644063 9.863205 3.491092 7.148457 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827970 4.486770 17 C 3.560775 3.635428 1.395885 3.611165 4.890498 18 C 3.665164 4.403779 5.861124 4.277687 2.217223 19 C 4.445706 4.370803 2.449854 4.851785 5.829124 20 C 4.740600 4.792195 2.440261 4.674860 6.151835 21 C 4.803706 2.523871 3.402000 5.991534 5.400927 22 C 3.912917 4.503585 6.154379 4.781120 2.437235 23 C 5.074266 5.062725 2.795203 5.183455 6.522002 24 C 4.924504 5.527324 6.982493 5.318024 3.578016 25 C 5.570221 3.465677 4.006419 6.469715 6.135866 26 C 6.153946 6.679935 8.288185 6.583051 4.722115 27 C 5.200568 5.762633 6.971120 5.365743 4.115717 28 C 7.344185 7.806669 9.382507 7.655695 5.970254 29 C 6.562175 7.034758 8.236542 6.632438 5.501237 30 C 7.522262 7.964061 9.362694 7.679830 6.298477 31 C 8.895427 9.286766 10.656460 8.982913 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088794 2.861093 4.219335 3.076711 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728872 39 H 3.745766 3.881455 2.131143 3.614360 4.907271 40 H 5.161828 5.049957 3.426965 5.636668 6.479469 41 H 5.623757 5.704729 3.426533 5.379607 7.006920 42 H 4.969320 2.862406 3.711428 6.238334 5.568110 43 H 4.949667 5.363944 7.153191 5.830701 3.498211 44 H 6.419489 4.448424 4.798480 7.183210 6.978387 45 H 6.339649 6.866885 8.569950 6.883356 4.849165 46 H 4.546816 5.147820 6.111179 4.615910 3.708898 47 H 8.285539 8.718618 10.374653 8.627674 6.868263 48 H 7.027455 7.462339 8.476189 6.967849 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751626 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090583 6.840102 4.147088 4.710084 22 C 6.648418 7.243108 1.373371 8.011244 8.523768 23 C 2.370386 2.387640 8.613775 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232262 9.085485 25 C 4.602653 4.080852 7.279433 5.197960 4.728852 26 C 9.106529 9.076489 2.508205 10.473301 10.449348 27 C 8.053279 7.460676 2.478545 9.350382 8.835408 28 C 10.292851 10.057032 3.777479 11.649385 11.439939 29 C 9.369555 8.619362 3.758526 10.646397 9.979763 30 C 10.413992 9.856069 4.267157 11.731389 11.230696 31 C 11.753574 11.064911 5.695692 13.054039 12.426613 32 H 2.755104 3.856810 4.315360 3.989104 4.830079 33 H 4.123331 4.468718 3.612506 5.446812 5.718652 34 H 2.909211 4.161338 4.713277 4.189208 5.156161 35 H 4.551091 3.809521 4.075132 5.572791 4.968533 36 H 3.362494 2.986335 5.339820 4.149277 3.837070 37 H 4.553002 4.616686 4.323595 5.522055 5.572668 38 H 3.982395 2.866324 4.858343 5.029647 4.178774 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347712 4.591185 7.109606 3.980425 5.090103 43 H 7.567209 8.278960 2.219678 8.921792 9.548358 44 H 5.483422 4.605824 7.994875 5.958149 5.140178 45 H 9.245725 9.484176 2.740928 10.617957 10.833669 46 H 7.274403 6.487876 2.665988 8.525313 7.850753 47 H 11.234232 11.094216 4.655315 12.600592 12.476497 48 H 9.696831 8.688769 4.628169 10.915103 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853815 0.000000 23 C 4.711881 8.834996 0.000000 24 C 7.859912 2.536360 9.745296 0.000000 25 C 2.089800 7.649695 5.229686 8.000089 0.000000 26 C 8.956145 3.029970 11.059049 1.403609 9.169450 27 C 7.982749 3.768182 9.669797 1.403615 7.768215 28 C 10.003112 4.411596 12.148168 2.425137 10.004578 29 C 9.138563 4.951273 10.892319 2.425993 8.732628 30 C 10.088189 5.212571 12.075769 2.799652 9.808576 31 C 11.323501 6.617430 13.335114 4.228213 10.894393 32 H 4.797785 4.233792 4.856991 5.688929 5.924566 33 H 3.247338 3.775197 6.101399 4.630887 3.889929 34 H 2.645799 4.497216 5.139896 5.981294 4.132591 35 H 6.304743 4.871477 5.719491 4.864050 6.452095 36 H 5.961836 5.803193 4.323034 6.375247 6.415442 37 H 6.876152 4.697798 5.948928 5.370463 7.496862 38 H 3.671176 5.579684 5.076069 5.536367 3.129331 39 H 4.554639 7.206481 3.375042 7.309910 4.103658 40 H 4.637368 8.530625 2.164082 9.965340 5.932462 41 H 5.520195 9.390009 2.146713 9.746080 5.204363 42 H 1.080769 6.922278 4.803365 8.247430 3.149698 43 H 7.584214 1.081200 9.807875 2.945859 8.443360 44 H 3.135141 8.478639 5.778249 8.578743 1.081214 45 H 9.135228 2.738686 11.322549 2.164548 9.573025 46 H 7.324648 4.028952 8.748530 2.148133 7.000895 47 H 10.886022 5.076698 13.148446 3.409854 10.946950 48 H 9.440817 5.892831 11.027261 3.411061 8.806016 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810351 6.134349 8.076461 7.512711 8.386274 33 H 5.731522 4.910550 6.825353 6.149771 7.007736 34 H 7.024376 6.427581 8.244151 7.740427 8.562649 35 H 6.187683 4.660738 7.125546 5.841368 6.979671 36 H 7.661099 6.340279 8.715456 7.574303 8.680289 37 H 6.510430 5.573866 7.606961 6.818134 7.743850 38 H 6.874734 5.163534 7.721808 6.239508 7.448183 39 H 8.704004 6.881466 9.575348 7.946206 9.241389 40 H 11.149883 10.190494 12.375364 11.514552 12.545507 41 H 11.133034 9.363880 12.047855 10.426333 11.729275 42 H 9.279006 8.530669 10.407913 9.744436 10.622073 43 H 2.927625 4.311130 4.259504 5.312232 5.292659 44 H 9.750776 8.196512 10.477616 9.042428 10.155643 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322583 3.301124 0.000000 34 H 9.925582 2.578086 1.778482 0.000000 35 H 8.218935 3.061667 4.289302 4.727587 0.000000 36 H 9.955200 2.501238 4.743044 4.520134 1.775669 37 H 9.049724 2.483912 4.905945 4.855760 1.774302 38 H 8.613345 4.033232 2.566553 3.473929 3.486813 39 H 10.381136 4.310107 4.507686 4.621380 3.490812 40 H 13.895149 4.521076 6.126002 4.662601 6.452904 41 H 12.859392 5.808307 6.570000 6.159628 5.525931 42 H 11.905212 4.726797 3.641129 2.544267 6.711843 43 H 6.626691 5.172364 4.590699 5.262709 5.934194 44 H 11.147130 6.857669 4.779879 5.184206 7.047446 45 H 4.583094 6.842700 5.943329 7.047364 6.647508 46 H 4.597680 5.562928 4.412274 5.915288 3.817422 47 H 2.673674 8.957276 7.720328 9.090129 8.141660 48 H 2.673386 8.041523 6.636364 8.266561 6.066335 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821820 0.000000 39 H 3.133482 4.671956 2.394814 0.000000 40 H 4.961518 6.181006 6.006832 4.954202 0.000000 41 H 4.504960 6.274169 4.731747 2.501128 4.303173 42 H 6.195791 7.016027 4.496749 5.225010 4.233956 43 H 6.849213 5.674948 6.556663 8.261189 9.375902 44 H 7.091614 8.242639 3.648086 4.460354 6.723911 45 H 7.970113 6.712362 7.409519 9.223188 11.207066 46 H 5.513588 4.974477 4.242511 5.853901 9.416102 47 H 9.700372 8.515587 8.757374 10.637755 13.290268 48 H 7.821796 7.237721 6.324359 7.910290 11.839790 41 42 43 44 45 41 H 0.000000 42 H 5.989926 0.000000 43 H 10.432902 7.586886 0.000000 44 H 5.409533 4.166842 9.274827 0.000000 45 H 11.589669 9.337588 2.281332 10.236714 0.000000 46 H 8.334578 7.935200 4.777529 7.400678 4.298856 47 H 13.105021 11.246236 4.716263 11.429145 2.459480 48 H 10.351816 10.135789 6.332068 8.995483 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936948084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394351214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2569. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3165 2865. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2569. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001162 -0.000001671 -0.000001397 2 9 0.000000704 -0.000001218 0.000001001 3 9 -0.000000789 0.000000878 0.000002639 4 8 -0.000000562 0.000000635 0.000000437 5 7 0.000000410 -0.000000490 0.000002483 6 7 0.000000158 -0.000000200 -0.000001292 7 7 -0.000000356 0.000000127 0.000002706 8 7 0.000000363 -0.000000345 0.000003878 9 7 -0.000000876 0.000001205 -0.000003357 10 6 -0.000000042 0.000000004 0.000000693 11 6 0.000000219 -0.000000325 -0.000000680 12 6 0.000000613 -0.000000600 0.000001248 13 6 -0.000000206 0.000000194 0.000000931 14 6 -0.000000442 0.000000520 -0.000001190 15 6 0.000000493 -0.000000625 -0.000001084 16 6 0.000000264 -0.000000346 0.000001432 17 6 -0.000000745 0.000001124 0.000001506 18 6 0.000000441 -0.000000629 -0.000001802 19 6 0.000000103 -0.000000177 0.000001918 20 6 -0.000001001 0.000001352 0.000001979 21 6 0.000000686 -0.000001082 0.000003036 22 6 0.000001182 -0.000001640 -0.000001962 23 6 -0.000000374 0.000000684 0.000002169 24 6 0.000000172 -0.000000269 -0.000002197 25 6 -0.000000303 0.000000394 0.000003778 26 6 0.000000730 -0.000000774 -0.000002732 27 6 -0.000000418 0.000000611 -0.000002061 28 6 0.000000268 -0.000000454 -0.000002945 29 6 -0.000000812 0.000000964 -0.000002193 30 6 -0.000000300 0.000000489 -0.000002807 31 6 -0.000000401 0.000000940 -0.000003192 32 1 0.000000612 -0.000000715 -0.000000605 33 1 0.000000534 -0.000000814 0.000000908 34 1 0.000000923 -0.000001338 0.000001069 35 1 -0.000000696 0.000001112 -0.000001340 36 1 -0.000000571 0.000000840 -0.000000877 37 1 -0.000000231 0.000000374 -0.000002091 38 1 -0.000000626 0.000000853 0.000001266 39 1 -0.000001152 0.000001599 0.000001362 40 1 0.000000448 -0.000000684 0.000002020 41 1 -0.000001469 0.000002000 0.000002252 42 1 0.000000982 -0.000001478 0.000003111 43 1 0.000001569 -0.000002118 -0.000002224 44 1 -0.000000589 0.000000706 0.000004239 45 1 0.000001068 -0.000001457 -0.000003053 46 1 -0.000000590 0.000000942 -0.000001419 47 1 0.000000603 -0.000000756 -0.000003545 48 1 -0.000001153 0.000001658 -0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001456 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 0.000000059 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= -3.46D-11 DEPred=-1.40D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.36574537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 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0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.145251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633122 2.627139 2 9 0 -3.562617 -1.017883 1.751503 3 9 0 -6.953656 -0.906182 -1.480701 4 8 0 -0.769906 0.275553 -1.203631 5 7 0 -2.138744 1.986180 0.763991 6 7 0 1.556314 -1.068444 0.257637 7 7 0 -1.855253 2.696685 -0.349368 8 7 0 -3.726379 3.486134 0.631535 9 7 0 8.613568 0.928103 -1.745832 10 6 0 -1.497814 -0.216165 -0.101790 11 6 0 -0.873093 -1.582564 0.305072 12 6 0 -1.381774 0.793728 1.068040 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802278 -2.536248 -0.888866 15 6 0 0.489297 -1.406003 0.914283 16 6 0 -3.934334 -0.803306 0.467790 17 6 0 -3.417790 -0.208302 -1.772192 18 6 0 2.655890 -0.964237 1.077973 19 6 0 -5.274497 -0.973795 0.158916 20 6 0 -4.752358 -0.368213 -2.134179 21 6 0 -3.260872 2.458881 1.325298 22 6 0 2.411826 -1.233731 2.402343 23 6 0 -5.660373 -0.748567 -1.155946 24 6 0 3.943021 -0.572128 0.491625 25 6 0 -2.836141 3.584631 -0.383373 26 6 0 5.139555 -0.645140 1.221758 27 6 0 3.982844 -0.109137 -0.832834 28 6 0 6.342450 -0.258837 0.652497 29 6 0 5.180359 0.278325 -1.413937 30 6 0 6.367811 0.206438 -0.671250 31 6 0 7.605532 0.604006 -1.263514 32 1 0 -1.531104 -2.008902 1.069151 33 1 0 -0.331254 1.063730 1.198444 34 1 0 -1.765295 0.383515 2.000836 35 1 0 -0.133751 -2.135245 -1.652107 36 1 0 -1.794008 -2.674818 -1.327436 37 1 0 -0.424512 -3.511290 -0.570392 38 1 0 -0.985364 1.225219 -1.278101 39 1 0 -2.686365 0.082954 -2.517841 40 1 0 -5.988727 -1.269223 0.918747 41 1 0 -5.088821 -0.202977 -3.151951 42 1 0 -3.686951 2.036005 2.224016 43 1 0 3.095119 -1.209380 3.239905 44 1 0 -2.900648 4.328063 -1.165788 45 1 0 5.137215 -1.017690 2.241094 46 1 0 3.057369 -0.055764 -1.396090 47 1 0 7.264106 -0.319649 1.222211 48 1 0 5.203994 0.638256 -2.437583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454819 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545746 4.266736 6.301748 0.000000 5 N 4.998354 3.467995 6.048782 2.944741 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820848 7 N 5.869884 4.596386 6.344625 2.787405 1.350834 8 N 7.094543 4.644063 5.845451 4.734597 2.188148 9 N 9.345254 12.817086 15.677160 9.421750 11.091932 10 C 3.815816 2.888055 5.669543 1.409145 2.451672 11 C 2.840293 3.105570 6.373360 2.395711 3.814238 12 C 3.593757 2.916356 6.358588 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826789 14 C 3.952735 4.110530 6.391152 2.829549 4.997043 15 C 1.749197 4.155669 7.834751 2.983082 4.293727 16 C 5.234940 1.353564 3.594928 3.737806 3.330632 17 C 6.233201 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255106 9.944523 4.298706 5.638445 19 C 6.554626 2.338548 2.347870 4.869163 4.354367 20 C 7.394291 4.115347 2.358422 4.140082 4.557799 21 C 5.883942 3.515763 5.730090 4.167412 1.340777 22 C 1.712541 6.013664 10.143844 5.040278 5.810311 23 C 7.505854 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623687 11.078774 5.079777 6.603559 25 C 7.016620 5.125290 6.190755 3.986496 2.087547 26 C 4.702805 8.726246 12.394239 6.453829 7.752873 27 C 4.966828 8.027366 10.984627 4.782688 6.664386 28 C 6.077177 9.994715 13.481692 7.369965 8.774006 29 C 6.285541 9.388280 12.191875 5.953980 7.824922 30 C 6.759532 10.294761 13.392334 7.157877 8.808456 31 C 8.184086 11.681113 14.638913 8.382089 10.048488 32 H 2.797449 2.361095 6.092766 3.311146 4.052533 33 H 3.241734 3.883387 7.410437 2.565854 2.075255 34 H 3.293180 2.292695 6.379930 3.357240 2.058588 35 H 4.400681 4.958849 6.931888 2.533331 5.181088 36 H 4.822416 3.918326 5.456513 3.125508 5.120333 37 H 3.893448 4.632060 7.088369 3.854928 5.911121 38 H 5.145233 4.566426 6.340695 0.976645 2.465662 39 H 6.426915 4.495215 4.501535 2.331750 3.833090 40 H 6.972803 2.577336 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762139 5.369354 42 H 5.780653 3.092727 5.749152 4.832920 2.128638 43 H 2.449417 6.824768 11.106481 6.073587 6.613250 44 H 7.958340 6.126004 6.627470 4.578683 3.128731 45 H 4.435367 8.713598 12.651219 6.959359 8.009036 46 H 4.893291 7.393053 10.047436 3.846406 5.986241 47 H 6.780830 10.862118 14.484284 8.413341 9.692286 48 H 7.109437 9.856202 12.292655 6.110783 8.122979 6 7 8 9 10 6 N 0.000000 7 N 5.116976 0.000000 8 N 6.985044 2.255330 0.000000 9 N 7.602955 10.708604 12.824574 0.000000 10 C 3.191123 2.945124 4.383069 10.307874 0.000000 11 C 2.483664 4.439020 5.825764 10.025287 1.556553 12 C 3.571666 2.419602 3.596771 10.384738 1.549791 13 C 4.631378 3.311420 4.125780 11.733299 1.531780 14 C 3.005308 5.365017 6.865208 10.069472 2.546771 15 C 1.297557 4.891398 6.464123 8.861604 2.529176 16 C 5.501061 4.152139 4.297599 12.858761 2.570172 17 C 5.440750 3.592339 4.418370 12.084936 2.544919 18 C 1.375819 5.982480 7.793489 6.859209 4.382318 19 C 6.832179 5.042023 4.744576 14.146505 3.860738 20 C 6.783100 4.579559 4.853638 13.434255 3.840023 21 C 6.065246 2.199277 1.324105 12.360317 3.507253 22 C 2.314948 6.420907 7.942950 7.768042 4.753042 23 C 7.360782 5.196082 4.986794 14.384178 4.326846 24 C 2.448970 6.709128 8.678063 5.391744 5.484664 25 C 6.430837 1.323535 1.353611 11.832551 4.039364 26 C 3.734747 7.909714 9.799010 4.832230 6.781627 27 C 2.827975 6.495364 8.631482 4.832498 5.530234 28 C 4.870162 8.771612 10.742745 3.509812 7.876580 29 C 4.212084 7.515425 9.685245 3.509885 6.823800 30 C 5.063464 8.597891 10.693285 2.592093 7.897528 31 C 6.457866 9.732493 11.845256 1.163531 9.213750 32 H 3.327937 4.925425 5.933478 10.929981 2.141522 33 H 2.999033 2.717506 4.209074 9.417908 2.165549 34 H 4.022438 3.298834 3.917536 11.047845 2.202770 35 H 2.764327 5.292282 7.051376 9.268682 2.819045 36 H 4.039498 5.460166 6.747515 11.021512 2.763134 37 H 3.252199 6.374545 7.830128 10.137887 3.497058 38 H 3.752267 1.945370 4.033809 9.614912 1.929741 39 H 5.198973 3.496371 4.752035 11.357762 2.709138 40 H 7.576610 5.867039 5.273911 15.005173 4.724270 41 H 7.518786 5.168991 5.457157 13.820708 4.711580 42 H 6.402818 3.227060 2.154164 12.972660 3.908192 43 H 3.358825 7.255785 8.682413 7.738197 5.766146 44 H 7.142334 2.102566 2.149661 12.019706 4.873402 45 H 4.093840 8.330768 10.071664 5.636196 7.082031 46 H 2.452244 5.727605 7.916789 5.653464 4.738210 47 H 5.836950 9.732977 11.645757 3.491018 8.861993 48 H 4.845886 7.644001 9.863137 3.491092 7.148440 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854836 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827973 4.486771 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403779 5.861125 4.277687 2.217222 19 C 4.445708 4.370804 2.449854 4.851788 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803710 2.523871 3.402007 5.991538 5.400929 22 C 3.912917 4.503594 6.154383 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183456 6.522003 24 C 4.924504 5.527320 6.982492 5.318025 3.578016 25 C 5.570226 3.465678 4.006430 6.469721 6.135868 26 C 6.153943 6.679948 8.288190 6.583040 4.722113 27 C 5.200571 5.762605 6.971113 5.365762 4.115719 28 C 7.344182 7.806677 9.382510 7.655687 5.970252 29 C 6.562178 7.034731 8.236535 6.632456 5.501238 30 C 7.522262 7.964052 9.362693 7.679835 6.298477 31 C 8.895428 9.286754 10.656458 8.982919 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114117 33 H 2.845097 1.092474 3.455585 4.187908 2.617944 34 H 2.745378 1.088793 2.861092 4.219335 3.076711 35 H 2.163939 4.187558 3.522358 1.090994 2.739770 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745763 3.881455 2.131142 3.614355 4.907270 40 H 5.161830 5.049958 3.426965 5.636672 6.479470 41 H 5.623756 5.704730 3.426533 5.379606 7.006921 42 H 4.969324 2.862407 3.711434 6.238339 5.568112 43 H 4.949668 5.363955 7.153196 5.830698 3.498211 44 H 6.419495 4.448425 4.798492 7.183217 6.978390 45 H 6.339642 6.866914 8.569958 6.883331 4.849160 46 H 4.546823 5.147773 6.111166 4.615946 3.708903 47 H 8.285535 8.718636 10.374660 8.627659 6.868261 48 H 7.027459 7.462299 8.476178 6.967877 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439584 4.090591 6.840101 4.147095 4.710093 22 C 6.648421 7.243112 1.373371 8.011247 8.523771 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232262 9.085485 25 C 4.602662 4.080867 7.279433 5.197971 4.728867 26 C 9.106533 9.076493 2.508205 10.473305 10.449351 27 C 8.053272 7.460671 2.478545 9.350377 8.835404 28 C 10.292854 10.057035 3.777479 11.649388 11.439942 29 C 9.369549 8.619357 3.758526 10.646392 9.979760 30 C 10.413990 9.856068 4.267157 11.731388 11.230697 31 C 11.753572 11.064910 5.695692 13.054038 12.426613 32 H 2.755106 3.856809 4.315358 3.989105 4.830078 33 H 4.123332 4.468719 3.612505 5.446813 5.718653 34 H 2.909210 4.161337 4.713277 4.189207 5.156160 35 H 4.551094 3.809520 4.075131 5.572794 4.968533 36 H 3.362498 2.986332 5.339819 4.149280 3.837069 37 H 4.553005 4.616684 4.323593 5.522058 5.572667 38 H 3.982395 2.866323 4.858347 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347718 4.591191 7.109606 3.980431 5.090110 43 H 7.567214 8.278965 2.219677 8.921796 9.548363 44 H 5.483432 4.605840 7.994874 5.958162 5.140196 45 H 9.245733 9.484181 2.740927 10.617963 10.833674 46 H 7.274392 6.487866 2.665989 8.525304 7.850747 47 H 11.234239 11.094221 4.655314 12.600597 12.476502 48 H 9.696821 8.688761 4.628169 10.915094 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853825 0.000000 23 C 4.711890 8.834999 0.000000 24 C 7.859905 2.536360 9.745296 0.000000 25 C 2.089800 7.649705 5.229700 8.000082 0.000000 26 C 8.956162 3.029971 11.059052 1.403609 9.169468 27 C 7.982711 3.768179 9.669793 1.403615 7.768172 28 C 10.003122 4.411596 12.148171 2.425137 10.004590 29 C 9.138523 4.951270 10.892315 2.425992 8.732582 30 C 10.088174 5.212570 12.075769 2.799652 9.808558 31 C 11.323482 6.617429 13.335114 4.228213 10.894371 32 H 4.797790 4.233791 4.856991 5.688928 5.924572 33 H 3.247337 3.775207 6.101400 4.630881 3.889929 34 H 2.645798 4.497225 5.139895 5.981291 4.132591 35 H 6.304746 4.871473 5.719493 4.864051 6.452099 36 H 5.961842 5.803190 4.323035 6.375248 6.415450 37 H 6.876156 4.697791 5.948929 5.370465 7.496868 38 H 3.671177 5.579696 5.076068 5.536368 3.129335 39 H 4.554646 7.206484 3.375042 7.309909 4.103672 40 H 4.637374 8.530628 2.164082 9.965340 5.932471 41 H 5.520204 9.390013 2.146713 9.746081 5.204380 42 H 1.080769 6.922287 4.803372 8.247425 3.149698 43 H 7.584226 1.081200 9.807879 2.945858 8.443372 44 H 3.135141 8.478649 5.778265 8.578735 1.081214 45 H 9.135267 2.738690 11.322553 2.164548 9.573066 46 H 7.324586 4.028948 8.748524 2.148134 7.000824 47 H 10.886047 5.076699 13.148450 3.409854 10.946976 48 H 9.440758 5.892828 11.027255 3.411061 8.805946 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512713 8.386274 33 H 5.731539 4.910514 6.825362 6.149738 7.007724 34 H 7.024389 6.427557 8.244159 7.740403 8.562641 35 H 6.187671 4.660759 7.125537 5.841388 6.979676 36 H 7.661088 6.340297 8.715448 7.574320 8.680294 37 H 6.510411 5.573895 7.606949 6.818161 7.743858 38 H 6.874749 5.163512 7.721819 6.239487 7.448179 39 H 8.704007 6.881460 9.575352 7.946201 9.241388 40 H 11.149886 10.190489 12.375366 11.514547 12.545506 41 H 11.133037 9.363878 12.047858 10.426332 11.729276 42 H 9.279023 8.530634 10.407923 9.744400 10.622059 43 H 2.927628 4.311124 4.259504 5.312226 5.292655 44 H 9.750794 8.196467 10.477627 9.042379 10.155624 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322569 3.301125 0.000000 34 H 9.925572 2.578088 1.778482 0.000000 35 H 8.218942 3.061666 4.289300 4.727586 0.000000 36 H 9.955206 2.501238 4.743044 4.520134 1.775669 37 H 9.049734 2.483912 4.905944 4.855761 1.774303 38 H 8.613339 4.033232 2.566557 3.473929 3.486810 39 H 10.381135 4.310104 4.507687 4.621379 3.490808 40 H 13.895148 4.521078 6.126002 4.662600 6.452908 41 H 12.859394 5.808306 6.570002 6.159628 5.525930 42 H 11.905195 4.726803 3.641129 2.544268 6.711847 43 H 6.626687 5.172364 4.590711 5.262720 5.934190 44 H 11.147106 6.857676 4.779879 5.184206 7.047451 45 H 4.583095 6.842692 5.943365 7.047393 6.647483 46 H 4.597680 5.562935 4.412215 5.915248 3.817464 47 H 2.673675 8.957271 7.720350 9.090147 8.141645 48 H 2.673386 8.041528 6.636316 8.266525 6.066367 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821818 0.000000 39 H 3.133477 4.671952 2.394812 0.000000 40 H 4.961522 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731745 2.501129 4.303173 42 H 6.195797 7.016032 4.496751 5.225015 4.233962 43 H 6.849209 5.674940 6.556676 8.261194 9.375906 44 H 7.091624 8.242645 3.648091 4.460371 6.723922 45 H 7.970089 6.712324 7.409545 9.223193 11.207072 46 H 5.513621 4.974528 4.242467 5.853891 9.416093 47 H 9.700357 8.515564 8.757393 10.637760 13.290273 48 H 7.821823 7.237763 6.324324 7.910282 11.839782 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432907 7.586899 0.000000 44 H 5.409553 4.166841 9.274838 0.000000 45 H 11.589672 9.337626 2.281344 10.236755 0.000000 46 H 8.334574 7.935144 4.777521 7.400604 4.298857 47 H 13.105026 11.246260 4.716266 11.429173 2.459481 48 H 10.351813 10.135734 6.332060 8.995408 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1930125573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1387529281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2815 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3347 2942. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001353 -0.000001795 -0.000001310 2 9 0.000000964 -0.000001181 0.000001024 3 9 -0.000000564 0.000000893 0.000002697 4 8 -0.000000527 0.000000903 0.000000710 5 7 0.000000249 -0.000000539 0.000002159 6 7 0.000000188 -0.000000124 -0.000001487 7 7 -0.000000019 0.000000317 0.000002561 8 7 0.000000146 -0.000000629 0.000004287 9 7 -0.000000831 0.000001202 -0.000003354 10 6 -0.000000079 0.000000079 0.000000459 11 6 0.000000060 -0.000000135 -0.000000559 12 6 0.000000407 -0.000000914 0.000001134 13 6 -0.000000213 0.000000312 0.000001383 14 6 -0.000000325 0.000000602 -0.000001320 15 6 0.000000475 -0.000000569 -0.000001203 16 6 0.000000222 -0.000000361 0.000001208 17 6 -0.000000834 0.000001102 0.000001491 18 6 0.000000545 -0.000000761 -0.000001905 19 6 0.000000106 -0.000000166 0.000001783 20 6 -0.000000964 0.000001326 0.000001989 21 6 0.000000462 -0.000000733 0.000003318 22 6 0.000001098 -0.000001479 -0.000001879 23 6 -0.000000682 0.000000670 0.000002225 24 6 0.000000333 -0.000000338 -0.000002131 25 6 0.000000005 -0.000000031 0.000003566 26 6 0.000000374 -0.000000757 -0.000002855 27 6 -0.000000378 0.000000506 -0.000001687 28 6 0.000000339 -0.000000351 -0.000003117 29 6 -0.000000600 0.000000976 -0.000002292 30 6 -0.000000423 0.000000446 -0.000002732 31 6 -0.000000433 0.000000950 -0.000003209 32 1 0.000000446 -0.000000749 -0.000000537 33 1 0.000000595 -0.000000790 0.000000850 34 1 0.000000953 -0.000001345 0.000001145 35 1 -0.000000773 0.000001026 -0.000001280 36 1 -0.000000588 0.000000835 -0.000000899 37 1 -0.000000207 0.000000334 -0.000002058 38 1 -0.000000574 0.000000778 0.000001312 39 1 -0.000001184 0.000001619 0.000001295 40 1 0.000000454 -0.000000670 0.000001947 41 1 -0.000001446 0.000002000 0.000002272 42 1 0.000001079 -0.000001536 0.000003030 43 1 0.000001477 -0.000002096 -0.000002197 44 1 -0.000000577 0.000000744 0.000004189 45 1 0.000001068 -0.000001386 -0.000003024 46 1 -0.000000681 0.000000912 -0.000001452 47 1 0.000000596 -0.000000711 -0.000003582 48 1 -0.000001091 0.000001613 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004287 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000068 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= -6.82D-12 DEPred=-1.15D-11 R= 5.96D-01 Trust test= 5.96D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.50103460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00001 0.00001 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34132 D8 3.00614 -0.00000 0.00000 -0.00001 -0.00001 3.00613 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01168 0.00000 0.00000 0.00000 0.00000 -1.01167 D11 1.06826 -0.00000 0.00000 -0.00000 -0.00000 1.06825 D12 3.13611 0.00000 0.00000 -0.00000 -0.00000 3.13611 D13 1.94710 0.00000 0.00000 -0.00000 -0.00000 1.94710 D14 -2.25615 -0.00000 0.00000 -0.00001 -0.00001 -2.25616 D15 -0.18830 0.00000 0.00000 -0.00001 -0.00001 -0.18830 D16 -0.02039 0.00000 0.00000 0.00000 0.00000 -0.02039 D17 3.12985 -0.00000 0.00000 -0.00000 -0.00000 3.12985 D18 -2.99381 0.00000 0.00000 0.00001 0.00001 -2.99381 D19 0.15643 0.00000 0.00000 0.00000 0.00000 0.15643 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12686 -0.00000 0.00000 -0.00001 -0.00001 3.12686 D22 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D24 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 0.01769 -0.00000 0.00000 -0.00000 -0.00000 0.01769 D27 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13300 D28 -0.00969 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12117 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00001 0.00001 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.216426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633110 2.627134 2 9 0 -3.562615 -1.017902 1.751493 3 9 0 -6.953651 -0.906174 -1.480713 4 8 0 -0.769903 0.275573 -1.203620 5 7 0 -2.138754 1.986174 0.764013 6 7 0 1.556318 -1.068446 0.257631 7 7 0 -1.855265 2.696689 -0.349340 8 7 0 -3.726401 3.486116 0.631562 9 7 0 8.613580 0.928067 -1.745842 10 6 0 -1.497814 -0.216159 -0.101787 11 6 0 -0.873091 -1.582560 0.305064 12 6 0 -1.381779 0.793723 1.068053 13 6 0 -2.971742 -0.418636 -0.466324 14 6 0 -0.802274 -2.536234 -0.888883 15 6 0 0.489299 -1.406000 0.914276 16 6 0 -3.934332 -0.803312 0.467782 17 6 0 -3.417788 -0.208280 -1.772192 18 6 0 2.655891 -0.964232 1.077970 19 6 0 -5.274494 -0.973801 0.158905 20 6 0 -4.752354 -0.368192 -2.134182 21 6 0 -3.260887 2.458863 1.325320 22 6 0 2.411823 -1.233717 2.402340 23 6 0 -5.660370 -0.748560 -1.155955 24 6 0 3.943025 -0.572129 0.491621 25 6 0 -2.836160 3.584626 -0.383343 26 6 0 5.139548 -0.645075 1.221778 27 6 0 3.982860 -0.109211 -0.832861 28 6 0 6.342444 -0.258781 0.652514 29 6 0 5.180377 0.278242 -1.413968 30 6 0 6.367819 0.206419 -0.671258 31 6 0 7.605542 0.603978 -1.263524 32 1 0 -1.531102 -2.008905 1.069138 33 1 0 -0.331260 1.063729 1.198459 34 1 0 -1.765298 0.383500 2.000845 35 1 0 -0.133748 -2.135224 -1.652121 36 1 0 -1.794003 -2.674802 -1.327454 37 1 0 -0.424506 -3.511278 -0.570416 38 1 0 -0.985364 1.225239 -1.278081 39 1 0 -2.686363 0.082987 -2.517837 40 1 0 -5.988725 -1.269240 0.918732 41 1 0 -5.088816 -0.202945 -3.151953 42 1 0 -3.686965 2.035976 2.224033 43 1 0 3.095112 -1.209365 3.239906 44 1 0 -2.900671 4.328062 -1.165753 45 1 0 5.137199 -1.017563 2.241137 46 1 0 3.057393 -0.055887 -1.396135 47 1 0 7.264092 -0.319541 1.222248 48 1 0 5.204022 0.638115 -2.437633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454811 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545734 4.266733 6.301750 0.000000 5 N 4.998335 3.467993 6.048778 2.944739 0.000000 6 N 2.562173 5.332696 8.687217 3.058258 4.820859 7 N 5.869865 4.596382 6.344617 2.787402 1.350834 8 N 7.094524 4.644055 5.845430 4.734592 2.188148 9 N 9.345256 12.817093 15.677162 9.421756 11.091963 10 C 3.815807 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105565 6.373359 2.395711 3.814236 12 C 3.593740 2.916354 6.358586 2.409018 1.444781 13 C 4.998338 2.372123 4.137907 2.423557 2.826785 14 C 3.952742 4.110523 6.391150 2.829552 4.997041 15 C 1.749197 4.155666 7.834750 2.983079 4.293727 16 C 5.234934 1.353564 3.594927 3.737805 3.330629 17 C 6.233196 3.618400 3.615846 2.751124 3.589414 18 C 2.536747 6.255105 9.944523 4.298701 5.638447 19 C 6.554621 2.338549 2.347869 4.869163 4.354363 20 C 7.394287 4.115347 2.358422 4.140084 4.557793 21 C 5.883924 3.515758 5.730079 4.167408 1.340777 22 C 1.712540 6.013658 10.143840 5.040266 5.810298 23 C 7.505850 3.595327 1.342716 4.996778 4.854567 24 C 3.975753 7.623688 11.078774 5.079776 6.603570 25 C 7.016601 5.125283 6.190738 3.986491 2.087546 26 C 4.702805 8.726238 12.394236 6.453817 7.752851 27 C 4.966830 8.027378 10.984632 4.782706 6.664443 28 C 6.077177 9.994710 13.481689 7.369956 8.773995 29 C 6.285543 9.388292 12.191880 5.953997 7.824980 30 C 6.759533 10.294766 13.392335 7.157881 8.808480 31 C 8.184088 11.681119 14.638915 8.382095 10.048516 32 H 2.797451 2.361089 6.092766 3.311147 4.052530 33 H 3.241716 3.883386 7.410435 2.565849 2.075255 34 H 3.293162 2.292696 6.379931 3.357239 2.058589 35 H 4.400688 4.958843 6.931884 2.533335 5.181088 36 H 4.822422 3.918319 5.456510 3.125513 5.120331 37 H 3.893461 4.632053 7.088367 3.854930 5.911119 38 H 5.145218 4.566424 6.340697 0.976644 2.465660 39 H 6.426911 4.495215 4.501535 2.331754 3.833085 40 H 6.972799 2.577338 2.611558 5.841825 5.044198 41 H 8.346995 5.199734 2.600997 4.762142 5.369348 42 H 5.780634 3.092721 5.749142 4.832916 2.128637 43 H 2.449415 6.824760 11.106476 6.073573 6.613234 44 H 7.958322 6.125996 6.627449 4.578677 3.128730 45 H 4.435366 8.713582 12.651215 6.959339 8.008984 46 H 4.893293 7.393074 10.047445 3.846442 5.986334 47 H 6.780829 10.862108 14.484279 8.413326 9.692255 48 H 7.109440 9.856221 12.292662 6.110811 8.123064 6 7 8 9 10 6 N 0.000000 7 N 5.116986 0.000000 8 N 6.985054 2.255330 0.000000 9 N 7.602954 10.708639 12.824617 0.000000 10 C 3.191127 2.945120 4.383062 10.307883 0.000000 11 C 2.483664 4.439018 5.825757 10.025287 1.556553 12 C 3.571676 2.419601 3.596770 10.384760 1.549791 13 C 4.631381 3.311413 4.125766 11.733305 1.531780 14 C 3.005304 5.365014 6.865200 10.069462 2.546772 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501063 4.152134 4.297586 12.858767 2.570171 17 C 5.440753 3.592330 4.418352 12.084940 2.544919 18 C 1.375819 5.982481 7.793493 6.859210 4.382317 19 C 6.832180 5.042017 4.744560 14.146510 3.860738 20 C 6.783101 4.579550 4.853617 13.434258 3.840023 21 C 6.065255 2.199278 1.324105 12.360353 3.507250 22 C 2.314948 6.420893 7.942939 7.768045 4.753035 23 C 7.360783 5.196074 4.986775 14.384181 4.326845 24 C 2.448970 6.709139 8.678078 5.391745 5.484667 25 C 6.430847 1.323535 1.353612 11.832593 4.039358 26 C 3.734751 7.909690 9.798987 4.832230 6.781620 27 C 2.827970 6.495427 8.631548 4.832498 5.530253 28 C 4.870164 8.771599 10.742735 3.509812 7.876575 29 C 4.212080 7.515489 9.685316 3.509885 6.823817 30 C 5.063464 8.597917 10.693317 2.592093 7.897534 31 C 6.457866 9.732524 11.845295 1.163531 9.213758 32 H 3.327937 4.925422 5.933470 10.929981 2.141521 33 H 2.999046 2.717505 4.209075 9.417934 2.165549 34 H 4.022446 3.298834 3.917536 11.047865 2.202771 35 H 2.764324 5.292281 7.051370 9.268672 2.819046 36 H 4.039496 5.460163 6.747504 11.021502 2.763135 37 H 3.252192 6.374543 7.830120 10.137869 3.497058 38 H 3.752272 1.945367 4.033805 9.614927 1.929741 39 H 5.198977 3.496361 4.752018 11.357766 2.709139 40 H 7.576611 5.867034 5.273896 15.005179 4.724269 41 H 7.518787 5.168981 5.457135 13.820709 4.711580 42 H 6.402826 3.227060 2.154165 12.972693 3.908188 43 H 3.358826 7.255768 8.682398 7.738203 5.766137 44 H 7.142344 2.102566 2.149662 12.019752 4.873395 45 H 4.093849 8.330714 10.071607 5.636195 7.082015 46 H 2.452233 5.727710 7.916893 5.653465 4.738242 47 H 5.836954 9.732944 11.645723 3.491017 8.861983 48 H 4.845880 7.644097 9.863241 3.491093 7.148466 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827969 4.486770 17 C 3.560775 3.635428 1.395885 3.611165 4.890498 18 C 3.665164 4.403781 5.861124 4.277687 2.217223 19 C 4.445706 4.370803 2.449854 4.851784 5.829124 20 C 4.740601 4.792195 2.440261 4.674859 6.151835 21 C 4.803706 2.523870 3.401998 5.991533 5.400927 22 C 3.912917 4.503582 6.154378 4.781121 2.437235 23 C 5.074265 5.062725 2.795203 5.183454 6.522002 24 C 4.924504 5.527328 6.982494 5.318022 3.578016 25 C 5.570220 3.465677 4.006417 6.469713 6.135866 26 C 6.153947 6.679931 8.288184 6.583056 4.722116 27 C 5.200566 5.762649 6.971125 5.365733 4.115716 28 C 7.344186 7.806668 9.382507 7.655697 5.970255 29 C 6.562174 7.034773 8.236547 6.632428 5.501236 30 C 7.522262 7.964069 9.362697 7.679827 6.298477 31 C 8.895427 9.286775 10.656463 8.982909 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455583 4.187909 2.617946 34 H 2.745378 1.088794 2.861094 4.219336 3.076711 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728871 39 H 3.745767 3.881455 2.131143 3.614360 4.907271 40 H 5.161828 5.049957 3.426965 5.636667 6.479469 41 H 5.623757 5.704728 3.426533 5.379607 7.006920 42 H 4.969319 2.862405 3.711427 6.238332 5.568110 43 H 4.949667 5.363940 7.153189 5.830703 3.498211 44 H 6.419489 4.448424 4.798478 7.183209 6.978387 45 H 6.339652 6.866874 8.569947 6.883366 4.849167 46 H 4.546813 5.147845 6.111187 4.615892 3.708896 47 H 8.285541 8.718613 10.374652 8.627680 6.868264 48 H 7.027452 7.462361 8.476196 6.967835 6.135333 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439576 4.090581 6.840104 4.147086 4.710081 22 C 6.648417 7.243107 1.373371 8.011243 8.523767 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880784 7.709656 1.467740 9.232263 9.085486 25 C 4.602651 4.080849 7.279435 5.197958 4.728848 26 C 9.106528 9.076488 2.508205 10.473301 10.449347 27 C 8.053284 7.460680 2.478545 9.350386 8.835411 28 C 10.292851 10.057032 3.777479 11.649385 11.439939 29 C 9.369560 8.619366 3.758526 10.646401 9.979766 30 C 10.413995 9.856071 4.267157 11.731391 11.230698 31 C 11.753577 11.064913 5.695693 13.054042 12.426615 32 H 2.755104 3.856811 4.315360 3.989104 4.830080 33 H 4.123331 4.468717 3.612508 5.446812 5.718651 34 H 2.909212 4.161339 4.713278 4.189209 5.156161 35 H 4.551089 3.809520 4.075132 5.572790 4.968532 36 H 3.362493 2.986335 5.339820 4.149275 3.837070 37 H 4.553001 4.616687 4.323594 5.522054 5.572668 38 H 3.982395 2.866323 4.858343 5.029647 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347710 4.591183 7.109608 3.980422 5.090100 43 H 7.567207 8.278959 2.219678 8.921791 9.548357 44 H 5.483420 4.605820 7.994877 5.958146 5.140174 45 H 9.245722 9.484174 2.740929 10.617955 10.833668 46 H 7.274411 6.487882 2.665988 8.525319 7.850758 47 H 11.234231 11.094215 4.655315 12.600591 12.476496 48 H 9.696838 8.688775 4.628170 10.915108 10.011702 21 22 23 24 25 21 C 0.000000 22 C 6.853813 0.000000 23 C 4.711879 8.834995 0.000000 24 C 7.859918 2.536360 9.745297 0.000000 25 C 2.089800 7.649692 5.229683 8.000095 0.000000 26 C 8.956141 3.029969 11.059048 1.403609 9.169444 27 C 7.982770 3.768183 9.669800 1.403615 7.768239 28 C 10.003111 4.411596 12.148168 2.425137 10.004577 29 C 9.138585 4.951274 10.892322 2.425993 8.732653 30 C 10.088201 5.212572 12.075771 2.799653 9.808589 31 C 11.323514 6.617432 13.335117 4.228214 10.894408 32 H 4.797784 4.233792 4.856991 5.688929 5.924565 33 H 3.247338 3.775194 6.101399 4.630892 3.889929 34 H 2.645799 4.497213 5.139896 5.981298 4.132591 35 H 6.304743 4.871478 5.719490 4.864049 6.452093 36 H 5.961835 5.803194 4.323033 6.375246 6.415441 37 H 6.876151 4.697800 5.948928 5.370460 7.496861 38 H 3.671175 5.579681 5.076069 5.536370 3.129331 39 H 4.554637 7.206480 3.375042 7.309911 4.103655 40 H 4.637366 8.530624 2.164082 9.965341 5.932460 41 H 5.520192 9.390008 2.146713 9.746080 5.204359 42 H 1.080769 6.922275 4.803362 8.247436 3.149698 43 H 7.584210 1.081200 9.807874 2.945860 8.443357 44 H 3.135141 8.478636 5.778245 8.578749 1.081214 45 H 9.135212 2.738684 11.322548 2.164548 9.573009 46 H 7.324680 4.028953 8.748535 2.148133 7.000932 47 H 10.886015 5.076697 13.148445 3.409854 10.946942 48 H 9.440849 5.892833 11.027265 3.411061 8.806053 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810352 6.134347 8.076462 7.512709 8.386274 33 H 5.731518 4.910569 6.825351 6.149789 7.007745 34 H 7.024372 6.427595 8.244150 7.740441 8.562656 35 H 6.187689 4.660727 7.125549 5.841357 6.979668 36 H 7.661104 6.340271 8.715458 7.574294 8.680287 37 H 6.510436 5.573851 7.606964 6.818119 7.743844 38 H 6.874730 5.163548 7.721806 6.239521 7.448189 39 H 8.704004 6.881469 9.575349 7.946210 9.241391 40 H 11.149882 10.190498 12.375364 11.514556 12.545509 41 H 11.133034 9.363882 12.047855 10.426335 11.729276 42 H 9.279002 8.530689 10.407912 9.744456 10.622084 43 H 2.927624 4.311133 4.259504 5.312235 5.292661 44 H 9.750770 8.196537 10.477615 9.042455 10.155657 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322593 3.301125 0.000000 34 H 9.925591 2.578087 1.778482 0.000000 35 H 8.218932 3.061667 4.289302 4.727588 0.000000 36 H 9.955196 2.501237 4.743044 4.520134 1.775669 37 H 9.049718 2.483912 4.905946 4.855760 1.774302 38 H 8.613352 4.033232 2.566552 3.473929 3.486813 39 H 10.381139 4.310108 4.507685 4.621381 3.490812 40 H 13.895153 4.521076 6.126002 4.662602 6.452903 41 H 12.859394 5.808308 6.569999 6.159629 5.525930 42 H 11.905225 4.726795 3.641129 2.544267 6.711842 43 H 6.626693 5.172364 4.590695 5.262705 5.934195 44 H 11.147147 6.857668 4.779879 5.184206 7.047445 45 H 4.583094 6.842703 5.943316 7.047353 6.647519 46 H 4.597681 5.562925 4.412304 5.915309 3.817401 47 H 2.673674 8.957278 7.720322 9.090124 8.141667 48 H 2.673386 8.041521 6.636390 8.266580 6.066320 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983298 4.821820 0.000000 39 H 3.133484 4.671957 2.394814 0.000000 40 H 4.961516 6.181005 6.006832 4.954202 0.000000 41 H 4.504961 6.274169 4.731747 2.501128 4.303173 42 H 6.195788 7.016025 4.496748 5.225008 4.233954 43 H 6.849214 5.674951 6.556659 8.261188 9.375901 44 H 7.091613 8.242638 3.648086 4.460350 6.723909 45 H 7.970122 6.712377 7.409510 9.223186 11.207064 46 H 5.513572 4.974450 4.242535 5.853907 9.416107 47 H 9.700377 8.515595 8.757369 10.637754 13.290267 48 H 7.821783 7.237699 6.324380 7.910296 11.839796 41 42 43 44 45 41 H 0.000000 42 H 5.989923 0.000000 43 H 10.432901 7.586883 0.000000 44 H 5.409528 4.166842 9.274823 0.000000 45 H 11.589669 9.337573 2.281326 10.236697 0.000000 46 H 8.334581 7.935230 4.777532 7.400717 4.298856 47 H 13.105021 11.246229 4.716262 11.429137 2.459480 48 H 10.351819 10.135818 6.332072 8.995524 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936604411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394007464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3408 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2611 194. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001102 -0.000001657 -0.000001524 2 9 0.000000676 -0.000001226 0.000001024 3 9 -0.000000786 0.000000872 0.000002650 4 8 -0.000000550 0.000000598 0.000000373 5 7 0.000000478 -0.000000621 0.000002558 6 7 0.000000094 -0.000000200 -0.000001256 7 7 -0.000000358 0.000000066 0.000002803 8 7 0.000000440 -0.000000254 0.000003777 9 7 -0.000000840 0.000001221 -0.000003384 10 6 0.000000032 -0.000000018 0.000000759 11 6 0.000000289 -0.000000312 -0.000000654 12 6 0.000000637 -0.000000494 0.000001266 13 6 -0.000000187 0.000000211 0.000000811 14 6 -0.000000437 0.000000488 -0.000001197 15 6 0.000000404 -0.000000658 -0.000001007 16 6 0.000000212 -0.000000376 0.000001520 17 6 -0.000000811 0.000001123 0.000001450 18 6 0.000000478 -0.000000643 -0.000001815 19 6 0.000000094 -0.000000181 0.000001931 20 6 -0.000001014 0.000001340 0.000002030 21 6 0.000000786 -0.000001120 0.000002912 22 6 0.000001208 -0.000001647 -0.000001915 23 6 -0.000000317 0.000000721 0.000002085 24 6 0.000000189 -0.000000234 -0.000002235 25 6 -0.000000539 0.000000511 0.000003838 26 6 0.000000798 -0.000000762 -0.000002731 27 6 -0.000000380 0.000000643 -0.000002139 28 6 0.000000268 -0.000000454 -0.000002944 29 6 -0.000000807 0.000000944 -0.000002132 30 6 -0.000000264 0.000000524 -0.000002873 31 6 -0.000000574 0.000000877 -0.000003093 32 1 0.000000632 -0.000000706 -0.000000613 33 1 0.000000507 -0.000000818 0.000000919 34 1 0.000000911 -0.000001348 0.000001040 35 1 -0.000000694 0.000001118 -0.000001345 36 1 -0.000000568 0.000000843 -0.000000873 37 1 -0.000000241 0.000000389 -0.000002093 38 1 -0.000000633 0.000000851 0.000001269 39 1 -0.000001136 0.000001592 0.000001386 40 1 0.000000446 -0.000000687 0.000002034 41 1 -0.000001470 0.000001996 0.000002256 42 1 0.000000962 -0.000001466 0.000003128 43 1 0.000001605 -0.000002112 -0.000002218 44 1 -0.000000575 0.000000694 0.000004242 45 1 0.000001071 -0.000001480 -0.000003044 46 1 -0.000000569 0.000000954 -0.000001415 47 1 0.000000597 -0.000000771 -0.000003544 48 1 -0.000001164 0.000001667 -0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004242 RMS 0.000001458 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 0.000000083 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= -1.36D-12 DEPred=-2.22D-11 R= 6.16D-02 Trust test= 6.16D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-8.48893969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.654201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633122 2.627140 2 9 0 -3.562618 -1.017882 1.751504 3 9 0 -6.953656 -0.906183 -1.480701 4 8 0 -0.769906 0.275551 -1.203632 5 7 0 -2.138744 1.986181 0.763989 6 7 0 1.556314 -1.068444 0.257638 7 7 0 -1.855253 2.696685 -0.349370 8 7 0 -3.726378 3.486137 0.631533 9 7 0 8.613567 0.928105 -1.745832 10 6 0 -1.497814 -0.216166 -0.101790 11 6 0 -0.873093 -1.582564 0.305073 12 6 0 -1.381774 0.793729 1.068039 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802278 -2.536249 -0.888864 15 6 0 0.489297 -1.406002 0.914284 16 6 0 -3.934334 -0.803306 0.467791 17 6 0 -3.417790 -0.208304 -1.772192 18 6 0 2.655890 -0.964237 1.077974 19 6 0 -5.274497 -0.973795 0.158917 20 6 0 -4.752358 -0.368215 -2.134179 21 6 0 -3.260871 2.458883 1.325296 22 6 0 2.411827 -1.233732 2.402343 23 6 0 -5.660373 -0.748568 -1.155946 24 6 0 3.943021 -0.572128 0.491625 25 6 0 -2.836140 3.584632 -0.383376 26 6 0 5.139556 -0.645145 1.221756 27 6 0 3.982843 -0.109131 -0.832831 28 6 0 6.342451 -0.258842 0.652495 29 6 0 5.180357 0.278331 -1.413935 30 6 0 6.367811 0.206439 -0.671250 31 6 0 7.605532 0.604008 -1.263514 32 1 0 -1.531104 -2.008901 1.069152 33 1 0 -0.331255 1.063731 1.198444 34 1 0 -1.765296 0.383516 2.000835 35 1 0 -0.133751 -2.135246 -1.652105 36 1 0 -1.794008 -2.674819 -1.327434 37 1 0 -0.424512 -3.511291 -0.570389 38 1 0 -0.985364 1.225217 -1.278103 39 1 0 -2.686365 0.082952 -2.517841 40 1 0 -5.988727 -1.269223 0.918748 41 1 0 -5.088821 -0.202980 -3.151952 42 1 0 -3.686951 2.036008 2.224014 43 1 0 3.095120 -1.209381 3.239905 44 1 0 -2.900647 4.328063 -1.165790 45 1 0 5.137217 -1.017701 2.241090 46 1 0 3.057367 -0.055754 -1.396086 47 1 0 7.264107 -0.319659 1.222207 48 1 0 5.203992 0.638267 -2.437579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454821 0.000000 3 F 8.770992 4.686018 0.000000 4 O 4.545747 4.266736 6.301748 0.000000 5 N 4.998356 3.467996 6.048783 2.944742 0.000000 6 N 2.562173 5.332697 8.687216 3.058256 4.820848 7 N 5.869885 4.596387 6.344625 2.787405 1.350834 8 N 7.094545 4.644065 5.845453 4.734598 2.188148 9 N 9.345254 12.817086 15.677159 9.421750 11.091930 10 C 3.815817 2.888055 5.669544 1.409145 2.451672 11 C 2.840293 3.105571 6.373360 2.395711 3.814238 12 C 3.593759 2.916357 6.358588 2.409020 1.444781 13 C 4.998345 2.372124 4.137907 2.423556 2.826790 14 C 3.952735 4.110530 6.391153 2.829549 4.997043 15 C 1.749197 4.155670 7.834751 2.983083 4.293727 16 C 5.234941 1.353564 3.594928 3.737806 3.330632 17 C 6.233201 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255107 9.944524 4.298706 5.638445 19 C 6.554626 2.338548 2.347870 4.869163 4.354367 20 C 7.394291 4.115347 2.358422 4.140082 4.557799 21 C 5.883944 3.515765 5.730091 4.167412 1.340777 22 C 1.712541 6.013665 10.143844 5.040279 5.810313 23 C 7.505855 3.595326 1.342717 4.996776 4.854572 24 C 3.975753 7.623688 11.078774 5.079777 6.603559 25 C 7.016622 5.125292 6.190757 3.986497 2.087547 26 C 4.702805 8.726248 12.394240 6.453830 7.752876 27 C 4.966828 8.027365 10.984627 4.782687 6.664383 28 C 6.077177 9.994716 13.481692 7.369966 8.774008 29 C 6.285540 9.388279 12.191874 5.953979 7.824918 30 C 6.759532 10.294762 13.392334 7.157877 8.808455 31 C 8.184086 11.681114 14.638913 8.382089 10.048487 32 H 2.797449 2.361096 6.092767 3.311146 4.052534 33 H 3.241736 3.883387 7.410437 2.565855 2.075255 34 H 3.293183 2.292695 6.379929 3.357240 2.058588 35 H 4.400681 4.958849 6.931888 2.533331 5.181088 36 H 4.822415 3.918326 5.456513 3.125508 5.120333 37 H 3.893447 4.632061 7.088369 3.854927 5.911121 38 H 5.145234 4.566426 6.340695 0.976645 2.465662 39 H 6.426915 4.495215 4.501535 2.331750 3.833090 40 H 6.972803 2.577336 2.611558 5.841825 5.044202 41 H 8.346999 5.199734 2.600997 4.762139 5.369355 42 H 5.780655 3.092729 5.749153 4.832920 2.128638 43 H 2.449418 6.824770 11.106482 6.073588 6.613253 44 H 7.958342 6.126006 6.627472 4.578684 3.128731 45 H 4.435367 8.713600 12.651220 6.959361 8.009041 46 H 4.893291 7.393052 10.047436 3.846403 5.986234 47 H 6.780830 10.862120 14.484285 8.413343 9.692289 48 H 7.109437 9.856201 12.292654 6.110781 8.122973 6 7 8 9 10 6 N 0.000000 7 N 5.116976 0.000000 8 N 6.985043 2.255330 0.000000 9 N 7.602955 10.708603 12.824571 0.000000 10 C 3.191123 2.945124 4.383070 10.307874 0.000000 11 C 2.483664 4.439020 5.825765 10.025287 1.556553 12 C 3.571666 2.419602 3.596771 10.384737 1.549791 13 C 4.631378 3.311420 4.125782 11.733299 1.531780 14 C 3.005308 5.365017 6.865209 10.069473 2.546771 15 C 1.297557 4.891398 6.464123 8.861604 2.529176 16 C 5.501061 4.152140 4.297601 12.858761 2.570172 17 C 5.440750 3.592340 4.418372 12.084936 2.544919 18 C 1.375819 5.982480 7.793489 6.859209 4.382318 19 C 6.832179 5.042024 4.744579 14.146505 3.860739 20 C 6.783100 4.579560 4.853640 13.434255 3.840023 21 C 6.065245 2.199277 1.324105 12.360315 3.507254 22 C 2.314948 6.420909 7.942952 7.768042 4.753043 23 C 7.360782 5.196082 4.986797 14.384177 4.326846 24 C 2.448970 6.709127 8.678062 5.391744 5.484664 25 C 6.430837 1.323535 1.353611 11.832549 4.039365 26 C 3.734746 7.909717 9.799012 4.832230 6.781628 27 C 2.827976 6.495360 8.631477 4.832498 5.530233 28 C 4.870162 8.771614 10.742747 3.509813 7.876580 29 C 4.212084 7.515420 9.685240 3.509885 6.823798 30 C 5.063464 8.597890 10.693283 2.592093 7.897528 31 C 6.457866 9.732492 11.845254 1.163531 9.213750 32 H 3.327937 4.925425 5.933479 10.929981 2.141522 33 H 2.999033 2.717506 4.209074 9.417908 2.165550 34 H 4.022438 3.298834 3.917536 11.047845 2.202770 35 H 2.764327 5.292282 7.051377 9.268683 2.819045 36 H 4.039498 5.460166 6.747517 11.021512 2.763134 37 H 3.252199 6.374546 7.830129 10.137888 3.497058 38 H 3.752267 1.945370 4.033809 9.614912 1.929741 39 H 5.198972 3.496371 4.752036 11.357761 2.709137 40 H 7.576610 5.867040 5.273913 15.005174 4.724270 41 H 7.518786 5.168992 5.457159 13.820707 4.711580 42 H 6.402818 3.227060 2.154164 12.972658 3.908193 43 H 3.358825 7.255787 8.682415 7.738196 5.766147 44 H 7.142334 2.102566 2.149661 12.019704 4.873402 45 H 4.093840 8.330773 10.071670 5.636197 7.082032 46 H 2.452245 5.727597 7.916781 5.653464 4.738208 47 H 5.836950 9.732981 11.645761 3.491019 8.861995 48 H 4.845886 7.643994 9.863129 3.491092 7.148438 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854836 2.489371 0.000000 16 C 3.163055 3.070241 1.395389 3.827973 4.486771 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403779 5.861125 4.277686 2.217222 19 C 4.445708 4.370805 2.449854 4.851788 5.829126 20 C 4.740600 4.792197 2.440261 4.674859 6.151835 21 C 4.803710 2.523871 3.402008 5.991538 5.400929 22 C 3.912917 4.503595 6.154384 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183456 6.522003 24 C 4.924504 5.527320 6.982492 5.318025 3.578016 25 C 5.570227 3.465678 4.006431 6.469722 6.135869 26 C 6.153942 6.679950 8.288190 6.583038 4.722113 27 C 5.200571 5.762602 6.971112 5.365764 4.115719 28 C 7.344182 7.806679 9.382511 7.655686 5.970252 29 C 6.562178 7.034728 8.236534 6.632457 5.501239 30 C 7.522262 7.964051 9.362693 7.679836 6.298477 31 C 8.895428 9.286754 10.656458 8.982919 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114117 33 H 2.845096 1.092474 3.455585 4.187908 2.617944 34 H 2.745378 1.088793 2.861092 4.219335 3.076712 35 H 2.163939 4.187558 3.522358 1.090994 2.739770 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418203 2.703141 3.785982 3.728874 39 H 3.745763 3.881455 2.131142 3.614355 4.907270 40 H 5.161831 5.049958 3.426965 5.636672 6.479470 41 H 5.623756 5.704730 3.426533 5.379606 7.006921 42 H 4.969325 2.862407 3.711435 6.238340 5.568112 43 H 4.949668 5.363957 7.153197 5.830697 3.498211 44 H 6.419496 4.448425 4.798494 7.183218 6.978391 45 H 6.339641 6.866919 8.569959 6.883328 4.849159 46 H 4.546824 5.147768 6.111164 4.615950 3.708903 47 H 8.285535 8.718639 10.374661 8.627657 6.868261 48 H 7.027460 7.462295 8.476177 6.967880 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439585 4.090592 6.840101 4.147096 4.710094 22 C 6.648422 7.243113 1.373371 8.011248 8.523772 23 C 2.370386 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232263 9.085485 25 C 4.602664 4.080869 7.279433 5.197973 4.728869 26 C 9.106534 9.076494 2.508205 10.473306 10.449352 27 C 8.053272 7.460671 2.478545 9.350377 8.835404 28 C 10.292855 10.057036 3.777478 11.649388 11.439943 29 C 9.369548 8.619356 3.758526 10.646392 9.979760 30 C 10.413990 9.856068 4.267157 11.731388 11.230697 31 C 11.753572 11.064910 5.695692 13.054038 12.426613 32 H 2.755107 3.856809 4.315358 3.989106 4.830078 33 H 4.123332 4.468720 3.612506 5.446813 5.718654 34 H 2.909209 4.161337 4.713278 4.189206 5.156159 35 H 4.551094 3.809520 4.075131 5.572794 4.968533 36 H 3.362498 2.986332 5.339819 4.149280 3.837069 37 H 4.553005 4.616684 4.323593 5.522059 5.572667 38 H 3.982395 2.866322 4.858347 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347719 4.591193 7.109607 3.980433 5.090111 43 H 7.567215 8.278966 2.219677 8.921798 9.548363 44 H 5.483434 4.605843 7.994874 5.958164 5.140199 45 H 9.245734 9.484182 2.740927 10.617964 10.833674 46 H 7.274391 6.487865 2.665989 8.525303 7.850746 47 H 11.234240 11.094222 4.655314 12.600598 12.476503 48 H 9.696820 8.688760 4.628169 10.915093 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853826 0.000000 23 C 4.711891 8.834999 0.000000 24 C 7.859905 2.536360 9.745296 0.000000 25 C 2.089800 7.649707 5.229702 8.000082 0.000000 26 C 8.956165 3.029972 11.059052 1.403609 9.169471 27 C 7.982706 3.768179 9.669793 1.403615 7.768167 28 C 10.003124 4.411596 12.148171 2.425137 10.004591 29 C 9.138519 4.951270 10.892314 2.425992 8.732577 30 C 10.088172 5.212570 12.075768 2.799652 9.808556 31 C 11.323480 6.617429 13.335114 4.228213 10.894369 32 H 4.797791 4.233791 4.856991 5.688928 5.924573 33 H 3.247337 3.775209 6.101400 4.630881 3.889929 34 H 2.645798 4.497227 5.139894 5.981292 4.132592 35 H 6.304746 4.871473 5.719493 4.864051 6.452100 36 H 5.961842 5.803190 4.323035 6.375248 6.415451 37 H 6.876157 4.697790 5.948929 5.370465 7.496869 38 H 3.671178 5.579697 5.076067 5.536368 3.129336 39 H 4.554647 7.206485 3.375042 7.309909 4.103674 40 H 4.637376 8.530629 2.164082 9.965340 5.932473 41 H 5.520205 9.390013 2.146713 9.746081 5.204382 42 H 1.080769 6.922289 4.803373 8.247425 3.149698 43 H 7.584228 1.081200 9.807880 2.945857 8.443374 44 H 3.135141 8.478650 5.778267 8.578734 1.081214 45 H 9.135272 2.738690 11.322554 2.164548 9.573072 46 H 7.324579 4.028948 8.748523 2.148134 7.000816 47 H 10.886050 5.076699 13.148451 3.409854 10.946980 48 H 9.440751 5.892827 11.027254 3.411061 8.805938 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512713 8.386274 33 H 5.731541 4.910511 6.825364 6.149735 7.007723 34 H 7.024392 6.427555 8.244161 7.740401 8.562641 35 H 6.187669 4.660762 7.125536 5.841390 6.979676 36 H 7.661087 6.340299 8.715447 7.574322 8.680294 37 H 6.510409 5.573898 7.606947 6.818164 7.743858 38 H 6.874751 5.163510 7.721821 6.239484 7.448179 39 H 8.704008 6.881459 9.575352 7.946200 9.241388 40 H 11.149887 10.190488 12.375367 11.514547 12.545506 41 H 11.133037 9.363878 12.047859 10.426331 11.729276 42 H 9.279026 8.530631 10.407925 9.744396 10.622058 43 H 2.927629 4.311124 4.259504 5.312225 5.292655 44 H 9.750797 8.196462 10.477629 9.042374 10.155622 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322569 3.301124 0.000000 34 H 9.925573 2.578088 1.778482 0.000000 35 H 8.218942 3.061666 4.289300 4.727586 0.000000 36 H 9.955206 2.501238 4.743044 4.520134 1.775669 37 H 9.049735 2.483912 4.905944 4.855761 1.774303 38 H 8.613339 4.033232 2.566558 3.473929 3.486810 39 H 10.381135 4.310104 4.507687 4.621378 3.490808 40 H 13.895148 4.521079 6.126002 4.662599 6.452908 41 H 12.859394 5.808306 6.570003 6.159627 5.525930 42 H 11.905194 4.726804 3.641128 2.544268 6.711847 43 H 6.626687 5.172364 4.590713 5.262723 5.934189 44 H 11.147104 6.857677 4.779879 5.184206 7.047452 45 H 4.583095 6.842691 5.943370 7.047397 6.647479 46 H 4.597680 5.562935 4.412209 5.915244 3.817469 47 H 2.673675 8.957271 7.720353 9.090150 8.141642 48 H 2.673386 8.041528 6.636312 8.266522 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671951 2.394812 0.000000 40 H 4.961523 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731745 2.501129 4.303173 42 H 6.195798 7.016033 4.496751 5.225016 4.233963 43 H 6.849209 5.674939 6.556677 8.261194 9.375907 44 H 7.091625 8.242646 3.648092 4.460373 6.723924 45 H 7.970086 6.712319 7.409548 9.223193 11.207073 46 H 5.513624 4.974534 4.242462 5.853890 9.416092 47 H 9.700355 8.515561 8.757395 10.637761 13.290274 48 H 7.821826 7.237768 6.324320 7.910281 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989935 0.000000 43 H 10.432908 7.586901 0.000000 44 H 5.409556 4.166841 9.274840 0.000000 45 H 11.589673 9.337632 2.281345 10.236761 0.000000 46 H 8.334573 7.935138 4.777520 7.400596 4.298857 47 H 13.105026 11.246264 4.716266 11.429176 2.459481 48 H 10.351812 10.135729 6.332059 8.995399 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1928702604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1386106408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2217. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001404 -0.000001796 -0.000001332 2 9 0.000001001 -0.000001163 0.000001005 3 9 -0.000000560 0.000000895 0.000002698 4 8 -0.000000566 0.000000944 0.000000765 5 7 0.000000209 -0.000000475 0.000002091 6 7 0.000000133 -0.000000136 -0.000001567 7 7 0.000000019 0.000000305 0.000002538 8 7 0.000000100 -0.000000664 0.000004306 9 7 -0.000000781 0.000001214 -0.000003371 10 6 -0.000000096 0.000000079 0.000000418 11 6 0.000000077 -0.000000103 -0.000000521 12 6 0.000000348 -0.000000945 0.000001111 13 6 -0.000000239 0.000000322 0.000001456 14 6 -0.000000309 0.000000631 -0.000001336 15 6 0.000000461 -0.000000575 -0.000001196 16 6 0.000000278 -0.000000348 0.000001146 17 6 -0.000000817 0.000001094 0.000001539 18 6 0.000000607 -0.000000756 -0.000001850 19 6 0.000000104 -0.000000167 0.000001779 20 6 -0.000000936 0.000001331 0.000001967 21 6 0.000000458 -0.000000722 0.000003393 22 6 0.000001063 -0.000001482 -0.000001853 23 6 -0.000000733 0.000000657 0.000002246 24 6 0.000000317 -0.000000353 -0.000002149 25 6 0.000000085 -0.000000084 0.000003563 26 6 0.000000382 -0.000000760 -0.000002849 27 6 -0.000000357 0.000000508 -0.000001663 28 6 0.000000377 -0.000000298 -0.000003251 29 6 -0.000000483 0.000000985 -0.000002276 30 6 -0.000000363 0.000000458 -0.000002734 31 6 -0.000000626 0.000000893 -0.000003129 32 1 0.000000423 -0.000000753 -0.000000543 33 1 0.000000596 -0.000000785 0.000000839 34 1 0.000000968 -0.000001336 0.000001152 35 1 -0.000000792 0.000001006 -0.000001266 36 1 -0.000000592 0.000000829 -0.000000906 37 1 -0.000000200 0.000000318 -0.000002056 38 1 -0.000000556 0.000000766 0.000001312 39 1 -0.000001191 0.000001622 0.000001280 40 1 0.000000451 -0.000000667 0.000001936 41 1 -0.000001445 0.000001999 0.000002273 42 1 0.000001086 -0.000001551 0.000003033 43 1 0.000001465 -0.000002095 -0.000002189 44 1 -0.000000572 0.000000742 0.000004183 45 1 0.000001056 -0.000001390 -0.000003014 46 1 -0.000000718 0.000000916 -0.000001451 47 1 0.000000561 -0.000000718 -0.000003597 48 1 -0.000001096 0.000001610 -0.000001927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004306 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000082 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= 1.41D-11 DEPred=-2.65D-11 R=-5.31D-01 Trust test=-5.31D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-7.13339175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 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-0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 -0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.758014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633116 2.627135 2 9 0 -3.562614 -1.017897 1.751496 3 9 0 -6.953653 -0.906174 -1.480708 4 8 0 -0.769903 0.275567 -1.203623 5 7 0 -2.138750 1.986175 0.764007 6 7 0 1.556316 -1.068447 0.257632 7 7 0 -1.855260 2.696686 -0.349348 8 7 0 -3.726394 3.486120 0.631554 9 7 0 8.613575 0.928080 -1.745838 10 6 0 -1.497814 -0.216161 -0.101788 11 6 0 -0.873092 -1.582562 0.305065 12 6 0 -1.381776 0.793724 1.068049 13 6 0 -2.971743 -0.418637 -0.466324 14 6 0 -0.802276 -2.536239 -0.888879 15 6 0 0.489298 -1.406002 0.914277 16 6 0 -3.934332 -0.803310 0.467785 17 6 0 -3.417789 -0.208285 -1.772192 18 6 0 2.655890 -0.964234 1.077970 19 6 0 -5.274494 -0.973798 0.158909 20 6 0 -4.752356 -0.368196 -2.134181 21 6 0 -3.260881 2.458867 1.325314 22 6 0 2.411823 -1.233722 2.402341 23 6 0 -5.660371 -0.748560 -1.155952 24 6 0 3.943023 -0.572129 0.491622 25 6 0 -2.836154 3.584626 -0.383352 26 6 0 5.139549 -0.645090 1.221774 27 6 0 3.982855 -0.109193 -0.832854 28 6 0 6.342445 -0.258793 0.652511 29 6 0 5.180371 0.278263 -1.413960 30 6 0 6.367816 0.206426 -0.671256 31 6 0 7.605538 0.603988 -1.263520 32 1 0 -1.531103 -2.008905 1.069141 33 1 0 -0.331257 1.063728 1.198454 34 1 0 -1.765295 0.383503 2.000843 35 1 0 -0.133749 -2.135231 -1.652117 36 1 0 -1.794005 -2.674807 -1.327450 37 1 0 -0.424509 -3.511283 -0.570410 38 1 0 -0.985363 1.225233 -1.278086 39 1 0 -2.686364 0.082979 -2.517838 40 1 0 -5.988725 -1.269234 0.918737 41 1 0 -5.088818 -0.202951 -3.151952 42 1 0 -3.686958 2.035984 2.224030 43 1 0 3.095113 -1.209369 3.239906 44 1 0 -2.900665 4.328060 -1.165764 45 1 0 5.137202 -1.017593 2.241126 46 1 0 3.057386 -0.055857 -1.396124 47 1 0 7.264094 -0.319565 1.222239 48 1 0 5.204015 0.638151 -2.437620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545737 4.266733 6.301750 0.000000 5 N 4.998340 3.467993 6.048778 2.944739 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820855 7 N 5.869870 4.596382 6.344618 2.787402 1.350834 8 N 7.094528 4.644056 5.845434 4.734593 2.188148 9 N 9.345255 12.817089 15.677161 9.421753 11.091951 10 C 3.815809 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395711 3.814236 12 C 3.593744 2.916354 6.358586 2.409018 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826785 14 C 3.952740 4.110524 6.391151 2.829552 4.997041 15 C 1.749197 4.155666 7.834750 2.983079 4.293726 16 C 5.234935 1.353564 3.594927 3.737806 3.330629 17 C 6.233197 3.618400 3.615846 2.751124 3.589415 18 C 2.536747 6.255103 9.944522 4.298701 5.638445 19 C 6.554622 2.338549 2.347869 4.869163 4.354363 20 C 7.394288 4.115347 2.358422 4.140084 4.557794 21 C 5.883928 3.515759 5.730081 4.167409 1.340777 22 C 1.712540 6.013658 10.143840 5.040268 5.810300 23 C 7.505851 3.595327 1.342716 4.996778 4.854568 24 C 3.975753 7.623686 11.078773 5.079775 6.603565 25 C 7.016606 5.125284 6.190740 3.986491 2.087546 26 C 4.702805 8.726238 12.394236 6.453819 7.752853 27 C 4.966830 8.027373 10.984630 4.782700 6.664426 28 C 6.077176 9.994709 13.481689 7.369957 8.773994 29 C 6.285542 9.388287 12.191878 5.953991 7.824962 30 C 6.759533 10.294763 13.392335 7.157879 8.808470 31 C 8.184087 11.681115 14.638914 8.382092 10.048505 32 H 2.797451 2.361089 6.092765 3.311147 4.052531 33 H 3.241721 3.883386 7.410435 2.565850 2.075255 34 H 3.293166 2.292695 6.379931 3.357239 2.058589 35 H 4.400685 4.958844 6.931886 2.533335 5.181088 36 H 4.822420 3.918321 5.456511 3.125512 5.120331 37 H 3.893457 4.632054 7.088368 3.854930 5.911119 38 H 5.145222 4.566424 6.340697 0.976644 2.465660 39 H 6.426913 4.495215 4.501535 2.331754 3.833085 40 H 6.972799 2.577338 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762142 5.369349 42 H 5.780638 3.092723 5.749145 4.832917 2.128637 43 H 2.449416 6.824760 11.106476 6.073576 6.613236 44 H 7.958327 6.125997 6.627451 4.578677 3.128730 45 H 4.435366 8.713584 12.651215 6.959343 8.008994 46 H 4.893292 7.393067 10.047442 3.846432 5.986308 47 H 6.780829 10.862108 14.484280 8.413328 9.692259 48 H 7.109439 9.856215 12.292660 6.110802 8.123039 6 7 8 9 10 6 N 0.000000 7 N 5.116982 0.000000 8 N 6.985049 2.255330 0.000000 9 N 7.602955 10.708626 12.824601 0.000000 10 C 3.191125 2.945120 4.383063 10.307879 0.000000 11 C 2.483664 4.439017 5.825758 10.025287 1.556553 12 C 3.571672 2.419601 3.596770 10.384752 1.549791 13 C 4.631380 3.311413 4.125768 11.733303 1.531780 14 C 3.005305 5.365014 6.865201 10.069466 2.546772 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501062 4.152134 4.297588 12.858764 2.570171 17 C 5.440752 3.592330 4.418355 12.084939 2.544919 18 C 1.375819 5.982480 7.793490 6.859210 4.382317 19 C 6.832179 5.042018 4.744563 14.146508 3.860738 20 C 6.783101 4.579551 4.853621 13.434257 3.840023 21 C 6.065251 2.199277 1.324105 12.360339 3.507250 22 C 2.314948 6.420896 7.942940 7.768044 4.753036 23 C 7.360782 5.196075 4.986778 14.384180 4.326846 24 C 2.448970 6.709134 8.678071 5.391745 5.484665 25 C 6.430843 1.323535 1.353612 11.832579 4.039358 26 C 3.734750 7.909694 9.798989 4.832230 6.781620 27 C 2.827971 6.495409 8.631529 4.832498 5.530247 28 C 4.870164 8.771599 10.742733 3.509812 7.876575 29 C 4.212081 7.515470 9.685295 3.509885 6.823811 30 C 5.063464 8.597907 10.693305 2.592093 7.897531 31 C 6.457866 9.732513 11.845281 1.163531 9.213755 32 H 3.327937 4.925422 5.933471 10.929981 2.141521 33 H 2.999041 2.717505 4.209075 9.417924 2.165549 34 H 4.022442 3.298834 3.917536 11.047856 2.202771 35 H 2.764325 5.292281 7.051371 9.268676 2.819046 36 H 4.039496 5.460163 6.747506 11.021505 2.763135 37 H 3.252195 6.374543 7.830122 10.137876 3.497058 38 H 3.752270 1.945367 4.033806 9.614921 1.929741 39 H 5.198976 3.496362 4.752021 11.357764 2.709139 40 H 7.576610 5.867035 5.273899 15.005176 4.724269 41 H 7.518787 5.168983 5.457139 13.820708 4.711580 42 H 6.402822 3.227060 2.154165 12.972680 3.908189 43 H 3.358826 7.255771 8.682400 7.738201 5.766138 44 H 7.142340 2.102566 2.149662 12.019737 4.873395 45 H 4.093847 8.330724 10.071618 5.636195 7.082018 46 H 2.452236 5.727681 7.916865 5.653465 4.738233 47 H 5.836953 9.732949 11.645728 3.491017 8.861984 48 H 4.845881 7.644070 9.863212 3.491092 7.148459 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827970 4.486769 17 C 3.560775 3.635428 1.395885 3.611166 4.890498 18 C 3.665164 4.403779 5.861124 4.277687 2.217222 19 C 4.445706 4.370803 2.449854 4.851785 5.829124 20 C 4.740600 4.792195 2.440261 4.674860 6.151835 21 C 4.803706 2.523870 3.402000 5.991534 5.400927 22 C 3.912917 4.503583 6.154379 4.781120 2.437235 23 C 5.074265 5.062725 2.795203 5.183455 6.522002 24 C 4.924504 5.527324 6.982493 5.318024 3.578016 25 C 5.570221 3.465677 4.006418 6.469714 6.135866 26 C 6.153946 6.679933 8.288185 6.583053 4.722115 27 C 5.200568 5.762635 6.971121 5.365741 4.115717 28 C 7.344185 7.806667 9.382506 7.655696 5.970254 29 C 6.562175 7.034760 8.236543 6.632436 5.501237 30 C 7.522262 7.964062 9.362695 7.679830 6.298477 31 C 8.895427 9.286767 10.656461 8.982913 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088794 2.861094 4.219335 3.076710 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728872 39 H 3.745766 3.881455 2.131143 3.614360 4.907271 40 H 5.161828 5.049957 3.426965 5.636668 6.479468 41 H 5.623757 5.704729 3.426533 5.379607 7.006920 42 H 4.969320 2.862405 3.711428 6.238334 5.568109 43 H 4.949667 5.363942 7.153190 5.830702 3.498211 44 H 6.419489 4.448424 4.798479 7.183210 6.978387 45 H 6.339650 6.866882 8.569949 6.883359 4.849165 46 H 4.546816 5.147825 6.111181 4.615906 3.708898 47 H 8.285540 8.718616 10.374652 8.627676 6.868264 48 H 7.027454 7.462343 8.476191 6.967846 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090583 6.840101 4.147088 4.710084 22 C 6.648417 7.243108 1.373371 8.011243 8.523768 23 C 2.370386 2.387640 8.613775 1.388702 1.387840 24 C 7.880783 7.709656 1.467740 9.232262 9.085485 25 C 4.602652 4.080851 7.279433 5.197959 4.728850 26 C 9.106528 9.076489 2.508205 10.473301 10.449348 27 C 8.053280 7.460678 2.478545 9.350383 8.835409 28 C 10.292850 10.057032 3.777479 11.649384 11.439939 29 C 9.369556 8.619363 3.758526 10.646398 9.979764 30 C 10.413992 9.856070 4.267157 11.731389 11.230697 31 C 11.753574 11.064912 5.695692 13.054040 12.426614 32 H 2.755104 3.856810 4.315360 3.989103 4.830079 33 H 4.123331 4.468717 3.612506 5.446812 5.718651 34 H 2.909212 4.161338 4.713276 4.189208 5.156161 35 H 4.551091 3.809522 4.075132 5.572791 4.968533 36 H 3.362494 2.986335 5.339820 4.149277 3.837070 37 H 4.553002 4.616687 4.323595 5.522055 5.572668 38 H 3.982395 2.866324 4.858343 5.029647 4.178774 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347712 4.591185 7.109605 3.980425 5.090103 43 H 7.567208 8.278960 2.219678 8.921791 9.548358 44 H 5.483421 4.605823 7.994875 5.958148 5.140176 45 H 9.245723 9.484175 2.740929 10.617955 10.833669 46 H 7.274405 6.487877 2.665988 8.525314 7.850755 47 H 11.234232 11.094216 4.655315 12.600591 12.476497 48 H 9.696833 8.688771 4.628170 10.915104 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853814 0.000000 23 C 4.711881 8.834995 0.000000 24 C 7.859912 2.536360 9.745296 0.000000 25 C 2.089800 7.649694 5.229685 8.000090 0.000000 26 C 8.956142 3.029969 11.059048 1.403609 9.169447 27 C 7.982752 3.768182 9.669798 1.403615 7.768220 28 C 10.003110 4.411596 12.148168 2.425137 10.004577 29 C 9.138566 4.951273 10.892320 2.425993 8.732633 30 C 10.088190 5.212571 12.075769 2.799652 9.808578 31 C 11.323502 6.617431 13.335115 4.228214 10.894395 32 H 4.797785 4.233792 4.856991 5.688929 5.924566 33 H 3.247338 3.775196 6.101399 4.630887 3.889929 34 H 2.645799 4.497214 5.139896 5.981294 4.132591 35 H 6.304744 4.871477 5.719492 4.864050 6.452094 36 H 5.961836 5.803193 4.323034 6.375247 6.415442 37 H 6.876152 4.697798 5.948928 5.370463 7.496862 38 H 3.671176 5.579684 5.076069 5.536368 3.129331 39 H 4.554639 7.206481 3.375042 7.309911 4.103657 40 H 4.637368 8.530624 2.164082 9.965340 5.932461 41 H 5.520195 9.390009 2.146713 9.746080 5.204362 42 H 1.080769 6.922276 4.803365 8.247430 3.149698 43 H 7.584212 1.081200 9.807874 2.945860 8.443359 44 H 3.135141 8.478638 5.778248 8.578744 1.081214 45 H 9.135222 2.738685 11.322549 2.164548 9.573021 46 H 7.324654 4.028952 8.748532 2.148133 7.000903 47 H 10.886019 5.076697 13.148446 3.409854 10.946947 48 H 9.440823 5.892832 11.027262 3.411061 8.806023 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810351 6.134349 8.076461 7.512710 8.386274 33 H 5.731520 4.910552 6.825351 6.149773 7.007736 34 H 7.024374 6.427583 8.244149 7.740429 8.562649 35 H 6.187685 4.660736 7.125547 5.841366 6.979671 36 H 7.661101 6.340278 8.715457 7.574301 8.680289 37 H 6.510432 5.573863 7.606963 6.818132 7.743849 38 H 6.874733 5.163537 7.721807 6.239510 7.448184 39 H 8.704004 6.881467 9.575349 7.946207 9.241390 40 H 11.149882 10.190495 12.375363 11.514553 12.545507 41 H 11.133034 9.363881 12.047856 10.426334 11.729276 42 H 9.279003 8.530672 10.407910 9.744438 10.622073 43 H 2.927625 4.311131 4.259504 5.312233 5.292660 44 H 9.750774 8.196517 10.477615 9.042433 10.155646 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322584 3.301125 0.000000 34 H 9.925583 2.578087 1.778482 0.000000 35 H 8.218935 3.061667 4.289302 4.727587 0.000000 36 H 9.955200 2.501238 4.743044 4.520135 1.775669 37 H 9.049724 2.483912 4.905945 4.855760 1.774302 38 H 8.613346 4.033232 2.566553 3.473928 3.486813 39 H 10.381137 4.310107 4.507686 4.621381 3.490812 40 H 13.895150 4.521076 6.126002 4.662602 6.452905 41 H 12.859394 5.808307 6.570000 6.159629 5.525931 42 H 11.905213 4.726796 3.641128 2.544267 6.711843 43 H 6.626692 5.172364 4.590698 5.262707 5.934194 44 H 11.147133 6.857669 4.779879 5.184206 7.047446 45 H 4.583094 6.842700 5.943325 7.047360 6.647510 46 H 4.597680 5.562928 4.412280 5.915292 3.817417 47 H 2.673674 8.957277 7.720325 9.090126 8.141662 48 H 2.673386 8.041523 6.636368 8.266564 6.066332 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821820 0.000000 39 H 3.133482 4.671957 2.394814 0.000000 40 H 4.961518 6.181006 6.006832 4.954202 0.000000 41 H 4.504961 6.274169 4.731747 2.501128 4.303173 42 H 6.195791 7.016027 4.496749 5.225010 4.233956 43 H 6.849213 5.674949 6.556662 8.261189 9.375901 44 H 7.091614 8.242638 3.648086 4.460353 6.723910 45 H 7.970115 6.712366 7.409516 9.223188 11.207065 46 H 5.513585 4.974471 4.242516 5.853903 9.416103 47 H 9.700373 8.515590 8.757372 10.637755 13.290267 48 H 7.821793 7.237717 6.324364 7.910292 11.839792 41 42 43 44 45 41 H 0.000000 42 H 5.989926 0.000000 43 H 10.432902 7.586884 0.000000 44 H 5.409531 4.166842 9.274826 0.000000 45 H 11.589669 9.337582 2.281331 10.236709 0.000000 46 H 8.334579 7.935206 4.777529 7.400687 4.298856 47 H 13.105022 11.246232 4.716263 11.429143 2.459480 48 H 10.351818 10.135794 6.332069 8.995492 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865705 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937290192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394693292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001122 -0.000001659 -0.000001417 2 9 0.000000697 -0.000001230 0.000001055 3 9 -0.000000762 0.000000881 0.000002651 4 8 -0.000000559 0.000000609 0.000000403 5 7 0.000000458 -0.000000533 0.000002518 6 7 0.000000162 -0.000000218 -0.000001241 7 7 -0.000000378 0.000000080 0.000002746 8 7 0.000000390 -0.000000309 0.000003806 9 7 -0.000000831 0.000001220 -0.000003381 10 6 0.000000015 0.000000013 0.000000718 11 6 0.000000253 -0.000000355 -0.000000686 12 6 0.000000618 -0.000000541 0.000001258 13 6 -0.000000150 0.000000200 0.000000871 14 6 -0.000000446 0.000000513 -0.000001180 15 6 0.000000456 -0.000000630 -0.000001086 16 6 0.000000206 -0.000000364 0.000001480 17 6 -0.000000811 0.000001130 0.000001424 18 6 0.000000464 -0.000000600 -0.000001810 19 6 0.000000053 -0.000000176 0.000001883 20 6 -0.000001016 0.000001341 0.000002032 21 6 0.000000721 -0.000001087 0.000002969 22 6 0.000001210 -0.000001651 -0.000001987 23 6 -0.000000329 0.000000695 0.000002129 24 6 0.000000148 -0.000000251 -0.000002225 25 6 -0.000000392 0.000000464 0.000003831 26 6 0.000000746 -0.000000771 -0.000002739 27 6 -0.000000398 0.000000615 -0.000002071 28 6 0.000000281 -0.000000437 -0.000002987 29 6 -0.000000797 0.000000952 -0.000002143 30 6 -0.000000243 0.000000510 -0.000002844 31 6 -0.000000561 0.000000888 -0.000003109 32 1 0.000000614 -0.000000714 -0.000000603 33 1 0.000000529 -0.000000825 0.000000910 34 1 0.000000916 -0.000001344 0.000001069 35 1 -0.000000690 0.000001121 -0.000001346 36 1 -0.000000578 0.000000841 -0.000000877 37 1 -0.000000235 0.000000382 -0.000002092 38 1 -0.000000635 0.000000857 0.000001262 39 1 -0.000001141 0.000001597 0.000001377 40 1 0.000000455 -0.000000684 0.000002030 41 1 -0.000001462 0.000001998 0.000002265 42 1 0.000000969 -0.000001482 0.000003131 43 1 0.000001582 -0.000002121 -0.000002221 44 1 -0.000000586 0.000000698 0.000004245 45 1 0.000001072 -0.000001466 -0.000003048 46 1 -0.000000572 0.000000946 -0.000001414 47 1 0.000000597 -0.000000763 -0.000003541 48 1 -0.000001162 0.000001659 -0.000002015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000071 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= 3.87D-11 DEPred=-1.76D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.18900070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 -0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 -0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00001 -0.00001 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00001 0.00001 3.00614 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 D11 1.06825 0.00000 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D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 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 0.000032 0.000004 NO Predicted change in Energy=-1.620932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633121 2.627140 2 9 0 -3.562618 -1.017882 1.751504 3 9 0 -6.953655 -0.906183 -1.480701 4 8 0 -0.769906 0.275552 -1.203631 5 7 0 -2.138745 1.986181 0.763990 6 7 0 1.556314 -1.068444 0.257638 7 7 0 -1.855254 2.696685 -0.349369 8 7 0 -3.726380 3.486135 0.631533 9 7 0 8.613568 0.928103 -1.745832 10 6 0 -1.497814 -0.216165 -0.101790 11 6 0 -0.873093 -1.582563 0.305073 12 6 0 -1.381774 0.793729 1.068040 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802278 -2.536248 -0.888865 15 6 0 0.489297 -1.406002 0.914284 16 6 0 -3.934334 -0.803306 0.467790 17 6 0 -3.417790 -0.208303 -1.772192 18 6 0 2.655890 -0.964237 1.077973 19 6 0 -5.274497 -0.973795 0.158916 20 6 0 -4.752358 -0.368215 -2.134179 21 6 0 -3.260872 2.458882 1.325297 22 6 0 2.411826 -1.233731 2.402343 23 6 0 -5.660373 -0.748568 -1.155947 24 6 0 3.943021 -0.572128 0.491625 25 6 0 -2.836141 3.584632 -0.383374 26 6 0 5.139556 -0.645144 1.221757 27 6 0 3.982843 -0.109133 -0.832832 28 6 0 6.342451 -0.258841 0.652495 29 6 0 5.180358 0.278329 -1.413935 30 6 0 6.367812 0.206438 -0.671250 31 6 0 7.605532 0.604006 -1.263514 32 1 0 -1.531104 -2.008901 1.069152 33 1 0 -0.331255 1.063731 1.198444 34 1 0 -1.765295 0.383515 2.000835 35 1 0 -0.133751 -2.135245 -1.652106 36 1 0 -1.794007 -2.674819 -1.327434 37 1 0 -0.424511 -3.511290 -0.570390 38 1 0 -0.985365 1.225219 -1.278102 39 1 0 -2.686365 0.082953 -2.517841 40 1 0 -5.988727 -1.269223 0.918747 41 1 0 -5.088820 -0.202979 -3.151952 42 1 0 -3.686952 2.036006 2.224015 43 1 0 3.095119 -1.209380 3.239905 44 1 0 -2.900648 4.328063 -1.165789 45 1 0 5.137216 -1.017697 2.241091 46 1 0 3.057368 -0.055757 -1.396088 47 1 0 7.264107 -0.319657 1.222208 48 1 0 5.203993 0.638263 -2.437580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545747 4.266736 6.301748 0.000000 5 N 4.998354 3.467995 6.048783 2.944742 0.000000 6 N 2.562173 5.332697 8.687216 3.058256 4.820849 7 N 5.869884 4.596386 6.344625 2.787405 1.350834 8 N 7.094543 4.644063 5.845451 4.734597 2.188148 9 N 9.345254 12.817087 15.677160 9.421750 11.091932 10 C 3.815817 2.888055 5.669544 1.409145 2.451672 11 C 2.840293 3.105571 6.373360 2.395711 3.814238 12 C 3.593758 2.916357 6.358588 2.409020 1.444781 13 C 4.998345 2.372124 4.137907 2.423556 2.826789 14 C 3.952735 4.110530 6.391152 2.829549 4.997043 15 C 1.749197 4.155670 7.834751 2.983083 4.293728 16 C 5.234940 1.353564 3.594928 3.737806 3.330632 17 C 6.233201 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255107 9.944524 4.298706 5.638446 19 C 6.554626 2.338548 2.347870 4.869163 4.354367 20 C 7.394291 4.115347 2.358422 4.140082 4.557799 21 C 5.883943 3.515763 5.730090 4.167412 1.340777 22 C 1.712541 6.013665 10.143844 5.040278 5.810312 23 C 7.505854 3.595327 1.342717 4.996775 4.854572 24 C 3.975753 7.623688 11.078774 5.079777 6.603560 25 C 7.016621 5.125291 6.190756 3.986497 2.087547 26 C 4.702805 8.726247 12.394240 6.453830 7.752876 27 C 4.966828 8.027366 10.984627 4.782687 6.664385 28 C 6.077177 9.994716 13.481692 7.369966 8.774009 29 C 6.285540 9.388280 12.191875 5.953980 7.824921 30 C 6.759532 10.294762 13.392334 7.157878 8.808456 31 C 8.184086 11.681114 14.638913 8.382090 10.048488 32 H 2.797449 2.361096 6.092766 3.311146 4.052534 33 H 3.241735 3.883387 7.410437 2.565854 2.075255 34 H 3.293181 2.292695 6.379930 3.357240 2.058588 35 H 4.400681 4.958849 6.931888 2.533331 5.181088 36 H 4.822416 3.918326 5.456513 3.125508 5.120333 37 H 3.893448 4.632061 7.088369 3.854928 5.911121 38 H 5.145234 4.566426 6.340695 0.976645 2.465662 39 H 6.426915 4.495215 4.501535 2.331750 3.833090 40 H 6.972803 2.577336 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762139 5.369355 42 H 5.780654 3.092727 5.749152 4.832920 2.128638 43 H 2.449417 6.824769 11.106481 6.073587 6.613252 44 H 7.958341 6.126004 6.627471 4.578683 3.128731 45 H 4.435367 8.713599 12.651219 6.959360 8.009040 46 H 4.893291 7.393053 10.047436 3.846405 5.986237 47 H 6.780830 10.862120 14.484285 8.413342 9.692289 48 H 7.109437 9.856202 12.292654 6.110782 8.122976 6 7 8 9 10 6 N 0.000000 7 N 5.116976 0.000000 8 N 6.985044 2.255330 0.000000 9 N 7.602955 10.708605 12.824574 0.000000 10 C 3.191123 2.945124 4.383069 10.307874 0.000000 11 C 2.483664 4.439020 5.825764 10.025287 1.556553 12 C 3.571666 2.419602 3.596771 10.384739 1.549791 13 C 4.631378 3.311420 4.125780 11.733300 1.531780 14 C 3.005308 5.365017 6.865208 10.069473 2.546771 15 C 1.297557 4.891399 6.464123 8.861604 2.529176 16 C 5.501062 4.152139 4.297599 12.858761 2.570172 17 C 5.440750 3.592339 4.418370 12.084936 2.544919 18 C 1.375819 5.982480 7.793490 6.859209 4.382318 19 C 6.832180 5.042023 4.744577 14.146506 3.860739 20 C 6.783100 4.579560 4.853639 13.434255 3.840023 21 C 6.065246 2.199277 1.324105 12.360317 3.507254 22 C 2.314948 6.420908 7.942951 7.768042 4.753042 23 C 7.360782 5.196082 4.986795 14.384178 4.326846 24 C 2.448970 6.709128 8.678063 5.391744 5.484664 25 C 6.430838 1.323535 1.353611 11.832552 4.039365 26 C 3.734747 7.909717 9.799012 4.832230 6.781628 27 C 2.827976 6.495362 8.631480 4.832498 5.530234 28 C 4.870162 8.771615 10.742748 3.509812 7.876581 29 C 4.212084 7.515423 9.685244 3.509885 6.823799 30 C 5.063464 8.597892 10.693286 2.592093 7.897528 31 C 6.457866 9.732494 11.845257 1.163531 9.213751 32 H 3.327937 4.925425 5.933479 10.929981 2.141522 33 H 2.999034 2.717506 4.209074 9.417909 2.165550 34 H 4.022439 3.298834 3.917536 11.047845 2.202770 35 H 2.764327 5.292282 7.051376 9.268683 2.819045 36 H 4.039498 5.460166 6.747516 11.021512 2.763134 37 H 3.252199 6.374546 7.830129 10.137887 3.497058 38 H 3.752268 1.945370 4.033809 9.614913 1.929741 39 H 5.198973 3.496371 4.752035 11.357762 2.709137 40 H 7.576610 5.867039 5.273911 15.005174 4.724270 41 H 7.518786 5.168992 5.457158 13.820708 4.711580 42 H 6.402819 3.227060 2.154164 12.972660 3.908192 43 H 3.358825 7.255786 8.682414 7.738196 5.766146 44 H 7.142334 2.102566 2.149661 12.019707 4.873402 45 H 4.093840 8.330772 10.071669 5.636197 7.082032 46 H 2.452245 5.727601 7.916785 5.653464 4.738209 47 H 5.836950 9.732981 11.645761 3.491019 8.861994 48 H 4.845886 7.643997 9.863133 3.491092 7.148439 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854836 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827973 4.486771 17 C 3.560773 3.635429 1.395885 3.611163 4.890498 18 C 3.665163 4.403780 5.861125 4.277686 2.217222 19 C 4.445708 4.370805 2.449854 4.851788 5.829126 20 C 4.740600 4.792197 2.440261 4.674859 6.151835 21 C 4.803710 2.523871 3.402007 5.991538 5.400929 22 C 3.912917 4.503595 6.154384 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183456 6.522003 24 C 4.924504 5.527320 6.982492 5.318025 3.578016 25 C 5.570226 3.465678 4.006430 6.469721 6.135869 26 C 6.153943 6.679950 8.288190 6.583038 4.722113 27 C 5.200571 5.762603 6.971113 5.365763 4.115719 28 C 7.344182 7.806679 9.382511 7.655686 5.970252 29 C 6.562178 7.034730 8.236535 6.632457 5.501238 30 C 7.522262 7.964052 9.362693 7.679835 6.298477 31 C 8.895428 9.286755 10.656458 8.982919 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114117 33 H 2.845097 1.092474 3.455585 4.187908 2.617945 34 H 2.745378 1.088793 2.861092 4.219335 3.076712 35 H 2.163939 4.187558 3.522358 1.090994 2.739770 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418203 2.703141 3.785982 3.728874 39 H 3.745763 3.881456 2.131142 3.614355 4.907270 40 H 5.161830 5.049958 3.426965 5.636672 6.479470 41 H 5.623756 5.704730 3.426533 5.379605 7.006921 42 H 4.969324 2.862407 3.711434 6.238339 5.568112 43 H 4.949668 5.363956 7.153197 5.830697 3.498211 44 H 6.419495 4.448425 4.798493 7.183218 6.978391 45 H 6.339642 6.866918 8.569959 6.883329 4.849160 46 H 4.546824 5.147770 6.111165 4.615948 3.708903 47 H 8.285535 8.718639 10.374661 8.627658 6.868261 48 H 7.027460 7.462297 8.476178 6.967879 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786130 7.983470 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439584 4.090591 6.840101 4.147095 4.710093 22 C 6.648422 7.243112 1.373371 8.011248 8.523772 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232263 9.085485 25 C 4.602663 4.080868 7.279433 5.197972 4.728868 26 C 9.106534 9.076493 2.508205 10.473306 10.449351 27 C 8.053272 7.460671 2.478545 9.350377 8.835404 28 C 10.292855 10.057036 3.777478 11.649388 11.439943 29 C 9.369549 8.619357 3.758526 10.646392 9.979760 30 C 10.413991 9.856069 4.267157 11.731388 11.230697 31 C 11.753572 11.064910 5.695692 13.054038 12.426613 32 H 2.755107 3.856809 4.315358 3.989106 4.830078 33 H 4.123332 4.468720 3.612506 5.446813 5.718654 34 H 2.909210 4.161337 4.713278 4.189207 5.156160 35 H 4.551094 3.809520 4.075131 5.572794 4.968533 36 H 3.362498 2.986332 5.339819 4.149280 3.837068 37 H 4.553005 4.616684 4.323593 5.522058 5.572666 38 H 3.982395 2.866322 4.858347 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347718 4.591192 7.109607 3.980431 5.090110 43 H 7.567214 8.278965 2.219677 8.921797 9.548363 44 H 5.483433 4.605842 7.994875 5.958162 5.140198 45 H 9.245734 9.484182 2.740927 10.617964 10.833674 46 H 7.274391 6.487865 2.665989 8.525303 7.850746 47 H 11.234240 11.094222 4.655314 12.600598 12.476502 48 H 9.696820 8.688761 4.628169 10.915094 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853826 0.000000 23 C 4.711890 8.834999 0.000000 24 C 7.859905 2.536360 9.745296 0.000000 25 C 2.089800 7.649706 5.229701 8.000083 0.000000 26 C 8.956165 3.029971 11.059052 1.403609 9.169471 27 C 7.982709 3.768179 9.669793 1.403615 7.768170 28 C 10.003124 4.411596 12.148171 2.425137 10.004592 29 C 9.138522 4.951270 10.892315 2.425992 8.732580 30 C 10.088174 5.212570 12.075769 2.799652 9.808558 31 C 11.323482 6.617429 13.335114 4.228213 10.894371 32 H 4.797791 4.233791 4.856991 5.688928 5.924573 33 H 3.247337 3.775208 6.101400 4.630882 3.889929 34 H 2.645798 4.497226 5.139894 5.981292 4.132591 35 H 6.304746 4.871473 5.719492 4.864051 6.452099 36 H 5.961842 5.803190 4.323035 6.375248 6.415451 37 H 6.876156 4.697790 5.948929 5.370465 7.496869 38 H 3.671178 5.579696 5.076067 5.536368 3.129336 39 H 4.554647 7.206484 3.375042 7.309909 4.103673 40 H 4.637374 8.530628 2.164082 9.965340 5.932472 41 H 5.520204 9.390013 2.146713 9.746081 5.204381 42 H 1.080769 6.922289 4.803372 8.247426 3.149698 43 H 7.584227 1.081200 9.807880 2.945857 8.443374 44 H 3.135141 8.478650 5.778266 8.578736 1.081214 45 H 9.135271 2.738690 11.322554 2.164548 9.573071 46 H 7.324582 4.028948 8.748523 2.148134 7.000819 47 H 10.886050 5.076699 13.148451 3.409854 10.946980 48 H 9.440755 5.892827 11.027254 3.411061 8.805942 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512713 8.386274 33 H 5.731541 4.910513 6.825365 6.149737 7.007724 34 H 7.024391 6.427556 8.244161 7.740402 8.562641 35 H 6.187670 4.660761 7.125536 5.841389 6.979676 36 H 7.661087 6.340298 8.715447 7.574321 8.680294 37 H 6.510409 5.573897 7.606947 6.818163 7.743857 38 H 6.874751 5.163511 7.721821 6.239486 7.448180 39 H 8.704007 6.881460 9.575352 7.946201 9.241388 40 H 11.149887 10.190489 12.375367 11.514547 12.545506 41 H 11.133037 9.363878 12.047859 10.426331 11.729276 42 H 9.279026 8.530633 10.407926 9.744398 10.622060 43 H 2.927629 4.311124 4.259504 5.312225 5.292655 44 H 9.750797 8.196464 10.477630 9.042377 10.155624 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322570 3.301124 0.000000 34 H 9.925573 2.578088 1.778482 0.000000 35 H 8.218942 3.061666 4.289300 4.727586 0.000000 36 H 9.955206 2.501238 4.743044 4.520134 1.775669 37 H 9.049734 2.483912 4.905944 4.855761 1.774303 38 H 8.613340 4.033232 2.566558 3.473929 3.486810 39 H 10.381136 4.310104 4.507687 4.621379 3.490807 40 H 13.895148 4.521079 6.126002 4.662600 6.452908 41 H 12.859394 5.808306 6.570002 6.159628 5.525930 42 H 11.905196 4.726803 3.641129 2.544268 6.711847 43 H 6.626687 5.172364 4.590712 5.262722 5.934190 44 H 11.147106 6.857676 4.779879 5.184206 7.047452 45 H 4.583095 6.842691 5.943369 7.047396 6.647480 46 H 4.597680 5.562935 4.412212 5.915245 3.817467 47 H 2.673675 8.957271 7.720353 9.090149 8.141643 48 H 2.673386 8.041528 6.636314 8.266524 6.066369 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671951 2.394812 0.000000 40 H 4.961522 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731745 2.501129 4.303173 42 H 6.195797 7.016033 4.496751 5.225015 4.233962 43 H 6.849209 5.674940 6.556677 8.261194 9.375907 44 H 7.091624 8.242646 3.648091 4.460372 6.723922 45 H 7.970087 6.712321 7.409547 9.223193 11.207073 46 H 5.513623 4.974532 4.242464 5.853890 9.416092 47 H 9.700356 8.515561 8.757395 10.637760 13.290274 48 H 7.821825 7.237766 6.324323 7.910282 11.839782 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432907 7.586900 0.000000 44 H 5.409555 4.166841 9.274840 0.000000 45 H 11.589672 9.337631 2.281345 10.236760 0.000000 46 H 8.334573 7.935141 4.777521 7.400599 4.298857 47 H 13.105026 11.246264 4.716266 11.429177 2.459481 48 H 10.351813 10.135732 6.332059 8.995404 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1929225459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1386629202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1538 434. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001384 -0.000001799 -0.000001374 2 9 0.000000979 -0.000001166 0.000000983 3 9 -0.000000584 0.000000889 0.000002692 4 8 -0.000000545 0.000000936 0.000000739 5 7 0.000000251 -0.000000542 0.000002112 6 7 0.000000104 -0.000000124 -0.000001541 7 7 0.000000002 0.000000302 0.000002592 8 7 0.000000144 -0.000000609 0.000004269 9 7 -0.000000781 0.000001218 -0.000003375 10 6 -0.000000094 0.000000073 0.000000445 11 6 0.000000092 -0.000000104 -0.000000513 12 6 0.000000372 -0.000000916 0.000001123 13 6 -0.000000254 0.000000316 0.000001416 14 6 -0.000000314 0.000000615 -0.000001331 15 6 0.000000430 -0.000000581 -0.000001179 16 6 0.000000282 -0.000000353 0.000001189 17 6 -0.000000817 0.000001093 0.000001537 18 6 0.000000609 -0.000000783 -0.000001851 19 6 0.000000119 -0.000000169 0.000001803 20 6 -0.000000941 0.000001331 0.000001967 21 6 0.000000488 -0.000000742 0.000003347 22 6 0.000001072 -0.000001472 -0.000001839 23 6 -0.000000709 0.000000672 0.000002223 24 6 0.000000321 -0.000000345 -0.000002151 25 6 -0.000000011 -0.000000054 0.000003563 26 6 0.000000426 -0.000000756 -0.000002839 27 6 -0.000000350 0.000000525 -0.000001713 28 6 0.000000363 -0.000000310 -0.000003231 29 6 -0.000000498 0.000000981 -0.000002257 30 6 -0.000000351 0.000000468 -0.000002754 31 6 -0.000000642 0.000000884 -0.000003115 32 1 0.000000439 -0.000000746 -0.000000547 33 1 0.000000586 -0.000000785 0.000000845 34 1 0.000000962 -0.000001339 0.000001138 35 1 -0.000000785 0.000001012 -0.000001274 36 1 -0.000000587 0.000000832 -0.000000902 37 1 -0.000000204 0.000000326 -0.000002059 38 1 -0.000000559 0.000000763 0.000001313 39 1 -0.000001190 0.000001617 0.000001289 40 1 0.000000447 -0.000000669 0.000001944 41 1 -0.000001448 0.000001999 0.000002269 42 1 0.000001078 -0.000001545 0.000003039 43 1 0.000001477 -0.000002092 -0.000002189 44 1 -0.000000571 0.000000741 0.000004187 45 1 0.000001058 -0.000001398 -0.000003015 46 1 -0.000000709 0.000000919 -0.000001451 47 1 0.000000562 -0.000000724 -0.000003590 48 1 -0.000001104 0.000001613 -0.000001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004269 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000071 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= -8.69D-11 DEPred=-1.62D-11 R= 5.36D+00 Trust test= 5.36D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.59376366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 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R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.256139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633118 2.627135 2 9 0 -3.562614 -1.017894 1.751497 3 9 0 -6.953654 -0.906174 -1.480705 4 8 0 -0.769903 0.275564 -1.203625 5 7 0 -2.138747 1.986176 0.764003 6 7 0 1.556315 -1.068447 0.257633 7 7 0 -1.855258 2.696685 -0.349353 8 7 0 -3.726390 3.486122 0.631550 9 7 0 8.613573 0.928086 -1.745836 10 6 0 -1.497813 -0.216162 -0.101789 11 6 0 -0.873092 -1.582563 0.305066 12 6 0 -1.381775 0.793724 1.068047 13 6 0 -2.971743 -0.418638 -0.466324 14 6 0 -0.802277 -2.536241 -0.888877 15 6 0 0.489298 -1.406003 0.914278 16 6 0 -3.934332 -0.803308 0.467786 17 6 0 -3.417789 -0.208288 -1.772192 18 6 0 2.655890 -0.964236 1.077971 19 6 0 -5.274495 -0.973797 0.158911 20 6 0 -4.752357 -0.368198 -2.134180 21 6 0 -3.260877 2.458870 1.325311 22 6 0 2.411823 -1.233724 2.402341 23 6 0 -5.660372 -0.748560 -1.155950 24 6 0 3.943022 -0.572129 0.491623 25 6 0 -2.836151 3.584626 -0.383357 26 6 0 5.139549 -0.645098 1.221771 27 6 0 3.982853 -0.109183 -0.832851 28 6 0 6.342445 -0.258800 0.652509 29 6 0 5.180369 0.278274 -1.413955 30 6 0 6.367815 0.206429 -0.671254 31 6 0 7.605537 0.603992 -1.263518 32 1 0 -1.531104 -2.008905 1.069142 33 1 0 -0.331255 1.063728 1.198452 34 1 0 -1.765294 0.383505 2.000841 35 1 0 -0.133750 -2.135235 -1.652116 36 1 0 -1.794006 -2.674809 -1.327448 37 1 0 -0.424510 -3.511285 -0.570407 38 1 0 -0.985362 1.225230 -1.278089 39 1 0 -2.686365 0.082975 -2.517839 40 1 0 -5.988725 -1.269231 0.918739 41 1 0 -5.088820 -0.202955 -3.151951 42 1 0 -3.686955 2.035988 2.224027 43 1 0 3.095113 -1.209372 3.239905 44 1 0 -2.900661 4.328059 -1.165769 45 1 0 5.137204 -1.017609 2.241121 46 1 0 3.057383 -0.055842 -1.396118 47 1 0 7.264095 -0.319578 1.222235 48 1 0 5.204011 0.638169 -2.437613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545739 4.266733 6.301750 0.000000 5 N 4.998342 3.467993 6.048779 2.944739 0.000000 6 N 2.562173 5.332694 8.687216 3.058256 4.820852 7 N 5.869872 4.596382 6.344619 2.787402 1.350834 8 N 7.094531 4.644057 5.845436 4.734593 2.188148 9 N 9.345255 12.817087 15.677161 9.421752 11.091945 10 C 3.815811 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395711 3.814236 12 C 3.593746 2.916354 6.358586 2.409018 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826785 14 C 3.952739 4.110525 6.391151 2.829551 4.997041 15 C 1.749197 4.155665 7.834750 2.983080 4.293726 16 C 5.234935 1.353564 3.594927 3.737806 3.330629 17 C 6.233198 3.618400 3.615846 2.751124 3.589416 18 C 2.536747 6.255102 9.944522 4.298702 5.638444 19 C 6.554622 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140084 4.557795 21 C 5.883930 3.515760 5.730082 4.167409 1.340777 22 C 1.712540 6.013657 10.143840 5.040270 5.810301 23 C 7.505851 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623685 11.078773 5.079775 6.603563 25 C 7.016609 5.125284 6.190741 3.986491 2.087547 26 C 4.702805 8.726238 12.394237 6.453820 7.752855 27 C 4.966829 8.027371 10.984630 4.782697 6.664418 28 C 6.077176 9.994708 13.481689 7.369957 8.773994 29 C 6.285542 9.388285 12.191878 5.953989 7.824953 30 C 6.759533 10.294761 13.392334 7.157878 8.808465 31 C 8.184087 11.681114 14.638914 8.382090 10.048500 32 H 2.797450 2.361090 6.092765 3.311147 4.052531 33 H 3.241723 3.883386 7.410435 2.565850 2.075255 34 H 3.293168 2.292695 6.379931 3.357239 2.058589 35 H 4.400685 4.958845 6.931887 2.533334 5.181088 36 H 4.822419 3.918322 5.456512 3.125511 5.120331 37 H 3.893455 4.632055 7.088368 3.854929 5.911119 38 H 5.145224 4.566424 6.340697 0.976644 2.465660 39 H 6.426913 4.495215 4.501535 2.331754 3.833086 40 H 6.972799 2.577338 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762142 5.369350 42 H 5.780640 3.092724 5.749146 4.832917 2.128637 43 H 2.449416 6.824760 11.106476 6.073578 6.613238 44 H 7.958329 6.125997 6.627452 4.578677 3.128731 45 H 4.435366 8.713585 12.651216 6.959345 8.008999 46 H 4.893292 7.393063 10.047441 3.846427 5.986295 47 H 6.780829 10.862108 14.484280 8.413330 9.692261 48 H 7.109439 9.856211 12.292659 6.110798 8.123027 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985048 2.255330 0.000000 9 N 7.602955 10.708620 12.824594 0.000000 10 C 3.191125 2.945120 4.383064 10.307877 0.000000 11 C 2.483664 4.439017 5.825759 10.025287 1.556553 12 C 3.571670 2.419601 3.596770 10.384747 1.549791 13 C 4.631379 3.311414 4.125769 11.733302 1.531780 14 C 3.005306 5.365014 6.865202 10.069468 2.546772 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501061 4.152134 4.297589 12.858763 2.570171 17 C 5.440752 3.592331 4.418357 12.084938 2.544919 18 C 1.375819 5.982479 7.793489 6.859210 4.382317 19 C 6.832179 5.042018 4.744564 14.146507 3.860738 20 C 6.783101 4.579552 4.853623 13.434256 3.840023 21 C 6.065249 2.199277 1.324105 12.360333 3.507251 22 C 2.314948 6.420897 7.942941 7.768044 4.753037 23 C 7.360782 5.196075 4.986780 14.384179 4.326846 24 C 2.448970 6.709132 8.678068 5.391745 5.484664 25 C 6.430841 1.323535 1.353612 11.832572 4.039358 26 C 3.734749 7.909696 9.798991 4.832230 6.781621 27 C 2.827972 6.495400 8.631519 4.832498 5.530244 28 C 4.870164 8.771600 10.742733 3.509812 7.876575 29 C 4.212081 7.515460 9.685285 3.509885 6.823809 30 C 5.063464 8.597903 10.693300 2.592093 7.897530 31 C 6.457866 9.732508 11.845274 1.163531 9.213753 32 H 3.327937 4.925422 5.933472 10.929981 2.141521 33 H 2.999038 2.717505 4.209075 9.417919 2.165549 34 H 4.022441 3.298834 3.917536 11.047852 2.202771 35 H 2.764326 5.292281 7.051372 9.268677 2.819046 36 H 4.039497 5.460162 6.747507 11.021507 2.763135 37 H 3.252196 6.374543 7.830122 10.137880 3.497058 38 H 3.752269 1.945366 4.033806 9.614918 1.929741 39 H 5.198976 3.496363 4.752023 11.357764 2.709139 40 H 7.576609 5.867035 5.273900 15.005175 4.724269 41 H 7.518787 5.168983 5.457141 13.820709 4.711580 42 H 6.402820 3.227060 2.154165 12.972674 3.908189 43 H 3.358826 7.255773 8.682401 7.738201 5.766139 44 H 7.142338 2.102566 2.149662 12.019729 4.873395 45 H 4.093846 8.330730 10.071624 5.636195 7.082020 46 H 2.452237 5.727667 7.916851 5.653465 4.738228 47 H 5.836953 9.732952 11.645730 3.491017 8.861985 48 H 4.845882 7.644057 9.863197 3.491092 7.148455 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486769 17 C 3.560774 3.635428 1.395885 3.611166 4.890498 18 C 3.665164 4.403778 5.861124 4.277688 2.217222 19 C 4.445706 4.370803 2.449854 4.851786 5.829124 20 C 4.740600 4.792195 2.440261 4.674860 6.151835 21 C 4.803706 2.523871 3.402001 5.991534 5.400927 22 C 3.912917 4.503584 6.154379 4.781120 2.437235 23 C 5.074265 5.062725 2.795203 5.183456 6.522002 24 C 4.924504 5.527322 6.982492 5.318024 3.578016 25 C 5.570221 3.465677 4.006419 6.469715 6.135866 26 C 6.153946 6.679934 8.288185 6.583051 4.722115 27 C 5.200568 5.762629 6.971120 5.365745 4.115717 28 C 7.344185 7.806667 9.382507 7.655695 5.970254 29 C 6.562175 7.034753 8.236542 6.632440 5.501237 30 C 7.522262 7.964058 9.362694 7.679832 6.298477 31 C 8.895427 9.286763 10.656460 8.982915 7.708679 32 H 1.094787 2.806604 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617944 34 H 2.745377 1.088794 2.861093 4.219335 3.076710 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728872 39 H 3.745766 3.881455 2.131143 3.614360 4.907272 40 H 5.161828 5.049957 3.426965 5.636669 6.479468 41 H 5.623757 5.704729 3.426533 5.379607 7.006920 42 H 4.969320 2.862406 3.711429 6.238335 5.568109 43 H 4.949667 5.363943 7.153190 5.830701 3.498211 44 H 6.419489 4.448424 4.798480 7.183210 6.978387 45 H 6.339649 6.866886 8.569950 6.883355 4.849165 46 H 4.546817 5.147815 6.111178 4.615913 3.708899 47 H 8.285539 8.718617 10.374653 8.627674 6.868263 48 H 7.027455 7.462334 8.476188 6.967852 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090584 6.840100 4.147088 4.710085 22 C 6.648417 7.243109 1.373371 8.011243 8.523768 23 C 2.370386 2.387640 8.613775 1.388702 1.387840 24 C 7.880782 7.709656 1.467740 9.232262 9.085485 25 C 4.602653 4.080852 7.279432 5.197960 4.728852 26 C 9.106528 9.076490 2.508205 10.473301 10.449349 27 C 8.053278 7.460677 2.478545 9.350382 8.835408 28 C 10.292850 10.057032 3.777479 11.649384 11.439940 29 C 9.369554 8.619362 3.758526 10.646397 9.979764 30 C 10.413991 9.856069 4.267157 11.731388 11.230697 31 C 11.753573 11.064911 5.695692 13.054039 12.426614 32 H 2.755104 3.856810 4.315360 3.989103 4.830078 33 H 4.123331 4.468718 3.612504 5.446812 5.718652 34 H 2.909211 4.161338 4.713275 4.189208 5.156161 35 H 4.551092 3.809522 4.075132 5.572792 4.968534 36 H 3.362495 2.986335 5.339820 4.149278 3.837070 37 H 4.553002 4.616687 4.323595 5.522056 5.572668 38 H 3.982395 2.866324 4.858343 5.029647 4.178774 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347713 4.591186 7.109604 3.980426 5.090104 43 H 7.567208 8.278960 2.219678 8.921791 9.548358 44 H 5.483422 4.605824 7.994874 5.958149 5.140178 45 H 9.245724 9.484176 2.740928 10.617956 10.833670 46 H 7.274402 6.487876 2.665988 8.525312 7.850754 47 H 11.234232 11.094217 4.655315 12.600591 12.476498 48 H 9.696830 8.688770 4.628170 10.915102 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853815 0.000000 23 C 4.711882 8.834995 0.000000 24 C 7.859909 2.536360 9.745296 0.000000 25 C 2.089800 7.649696 5.229686 8.000087 0.000000 26 C 8.956144 3.029970 11.059049 1.403609 9.169449 27 C 7.982744 3.768182 9.669797 1.403615 7.768210 28 C 10.003109 4.411596 12.148168 2.425137 10.004577 29 C 9.138557 4.951273 10.892319 2.425993 8.732622 30 C 10.088185 5.212571 12.075769 2.799652 9.808572 31 C 11.323496 6.617430 13.335115 4.228214 10.894389 32 H 4.797786 4.233792 4.856990 5.688929 5.924566 33 H 3.247337 3.775197 6.101399 4.630884 3.889929 34 H 2.645799 4.497214 5.139896 5.981292 4.132591 35 H 6.304744 4.871476 5.719492 4.864051 6.452095 36 H 5.961837 5.803193 4.323035 6.375247 6.415442 37 H 6.876153 4.697797 5.948928 5.370464 7.496862 38 H 3.671176 5.579686 5.076069 5.536367 3.129331 39 H 4.554640 7.206482 3.375042 7.309911 4.103658 40 H 4.637369 8.530624 2.164082 9.965339 5.932462 41 H 5.520196 9.390010 2.146713 9.746081 5.204363 42 H 1.080769 6.922276 4.803366 8.247427 3.149698 43 H 7.584213 1.081200 9.807874 2.945859 8.443361 44 H 3.135141 8.478640 5.778249 8.578741 1.081214 45 H 9.135228 2.738686 11.322549 2.164548 9.573027 46 H 7.324641 4.028951 8.748530 2.148133 7.000888 47 H 10.886021 5.076698 13.148446 3.409854 10.946950 48 H 9.440810 5.892831 11.027261 3.411061 8.806008 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810351 6.134349 8.076461 7.512711 8.386274 33 H 5.731521 4.910544 6.825351 6.149765 7.007732 34 H 7.024374 6.427577 8.244149 7.740422 8.562646 35 H 6.187683 4.660740 7.125546 5.841370 6.979672 36 H 7.661099 6.340281 8.715456 7.574305 8.680291 37 H 6.510429 5.573870 7.606962 6.818138 7.743852 38 H 6.874735 5.163532 7.721808 6.239505 7.448182 39 H 8.704005 6.881466 9.575350 7.946207 9.241390 40 H 11.149882 10.190493 12.375363 11.514551 12.545506 41 H 11.133035 9.363881 12.047856 10.426334 11.729276 42 H 9.279004 8.530664 10.407910 9.744430 10.622068 43 H 2.927625 4.311130 4.259504 5.312232 5.292659 44 H 9.750776 8.196507 10.477615 9.042422 10.155640 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322579 3.301125 0.000000 34 H 9.925579 2.578087 1.778482 0.000000 35 H 8.218937 3.061666 4.289301 4.727587 0.000000 36 H 9.955201 2.501238 4.743044 4.520135 1.775669 37 H 9.049727 2.483912 4.905945 4.855760 1.774302 38 H 8.613344 4.033232 2.566553 3.473928 3.486813 39 H 10.381137 4.310107 4.507686 4.621381 3.490813 40 H 13.895149 4.521075 6.126002 4.662601 6.452906 41 H 12.859394 5.808306 6.570000 6.159629 5.525932 42 H 11.905207 4.726797 3.641128 2.544267 6.711844 43 H 6.626691 5.172364 4.590699 5.262708 5.934193 44 H 11.147126 6.857669 4.779880 5.184206 7.047446 45 H 4.583094 6.842699 5.943330 7.047364 6.647506 46 H 4.597680 5.562929 4.412267 5.915283 3.817426 47 H 2.673674 8.957276 7.720327 9.090128 8.141660 48 H 2.673386 8.041524 6.636358 8.266556 6.066339 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133482 4.671956 2.394814 0.000000 40 H 4.961519 6.181007 6.006832 4.954202 0.000000 41 H 4.504960 6.274169 4.731747 2.501128 4.303173 42 H 6.195792 7.016028 4.496749 5.225011 4.233957 43 H 6.849212 5.674948 6.556664 8.261190 9.375900 44 H 7.091614 8.242639 3.648086 4.460354 6.723911 45 H 7.970111 6.712360 7.409520 9.223189 11.207065 46 H 5.513591 4.974482 4.242507 5.853902 9.416101 47 H 9.700371 8.515587 8.757375 10.637756 13.290267 48 H 7.821799 7.237726 6.324356 7.910291 11.839790 41 42 43 44 45 41 H 0.000000 42 H 5.989928 0.000000 43 H 10.432903 7.586884 0.000000 44 H 5.409533 4.166842 9.274828 0.000000 45 H 11.589670 9.337587 2.281333 10.236716 0.000000 46 H 8.334579 7.935194 4.777528 7.400672 4.298856 47 H 13.105023 11.246234 4.716263 11.429146 2.459480 48 H 10.351818 10.135781 6.332068 8.995476 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937441144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394844274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3344 2804. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001137 -0.000001655 -0.000001392 2 9 0.000000711 -0.000001227 0.000001066 3 9 -0.000000748 0.000000885 0.000002654 4 8 -0.000000565 0.000000609 0.000000424 5 7 0.000000423 -0.000000486 0.000002510 6 7 0.000000165 -0.000000224 -0.000001263 7 7 -0.000000363 0.000000089 0.000002705 8 7 0.000000362 -0.000000359 0.000003847 9 7 -0.000000839 0.000001214 -0.000003376 10 6 0.000000006 0.000000016 0.000000698 11 6 0.000000242 -0.000000353 -0.000000692 12 6 0.000000610 -0.000000568 0.000001253 13 6 -0.000000146 0.000000205 0.000000899 14 6 -0.000000441 0.000000523 -0.000001185 15 6 0.000000476 -0.000000628 -0.000001101 16 6 0.000000204 -0.000000361 0.000001445 17 6 -0.000000806 0.000001131 0.000001433 18 6 0.000000464 -0.000000587 -0.000001814 19 6 0.000000050 -0.000000174 0.000001869 20 6 -0.000001014 0.000001341 0.000002029 21 6 0.000000694 -0.000001073 0.000003003 22 6 0.000001198 -0.000001660 -0.000001981 23 6 -0.000000347 0.000000687 0.000002149 24 6 0.000000155 -0.000000255 -0.000002217 25 6 -0.000000323 0.000000445 0.000003821 26 6 0.000000721 -0.000000771 -0.000002742 27 6 -0.000000400 0.000000605 -0.000002049 28 6 0.000000282 -0.000000430 -0.000002994 29 6 -0.000000786 0.000000952 -0.000002155 30 6 -0.000000254 0.000000505 -0.000002835 31 6 -0.000000538 0.000000898 -0.000003123 32 1 0.000000607 -0.000000717 -0.000000600 33 1 0.000000533 -0.000000822 0.000000907 34 1 0.000000919 -0.000001341 0.000001075 35 1 -0.000000696 0.000001115 -0.000001340 36 1 -0.000000578 0.000000840 -0.000000878 37 1 -0.000000233 0.000000378 -0.000002091 38 1 -0.000000636 0.000000860 0.000001262 39 1 -0.000001142 0.000001601 0.000001371 40 1 0.000000457 -0.000000683 0.000002024 41 1 -0.000001461 0.000001999 0.000002264 42 1 0.000000978 -0.000001481 0.000003119 43 1 0.000001576 -0.000002122 -0.000002220 44 1 -0.000000588 0.000000702 0.000004240 45 1 0.000001072 -0.000001461 -0.000003047 46 1 -0.000000579 0.000000943 -0.000001417 47 1 0.000000598 -0.000000759 -0.000003542 48 1 -0.000001158 0.000001655 -0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000063 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= 2.27D-12 DEPred=-1.26D-11 R=-1.81D-01 Trust test=-1.81D-01 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.81877313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 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0.00000 0.00000 0.02247 D103 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.083722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633120 2.627140 2 9 0 -3.562618 -1.017883 1.751503 3 9 0 -6.953655 -0.906183 -1.480702 4 8 0 -0.769906 0.275554 -1.203630 5 7 0 -2.138746 1.986180 0.763992 6 7 0 1.556314 -1.068444 0.257637 7 7 0 -1.855255 2.696686 -0.349367 8 7 0 -3.726382 3.486133 0.631535 9 7 0 8.613569 0.928100 -1.745833 10 6 0 -1.497814 -0.216165 -0.101790 11 6 0 -0.873093 -1.582563 0.305073 12 6 0 -1.381775 0.793729 1.068040 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802278 -2.536247 -0.888866 15 6 0 0.489298 -1.406001 0.914283 16 6 0 -3.934334 -0.803306 0.467790 17 6 0 -3.417790 -0.208302 -1.772192 18 6 0 2.655890 -0.964236 1.077973 19 6 0 -5.274497 -0.973795 0.158916 20 6 0 -4.752357 -0.368214 -2.134179 21 6 0 -3.260874 2.458880 1.325298 22 6 0 2.411826 -1.233730 2.402343 23 6 0 -5.660372 -0.748568 -1.155947 24 6 0 3.943022 -0.572128 0.491625 25 6 0 -2.836143 3.584631 -0.383372 26 6 0 5.139556 -0.645140 1.221758 27 6 0 3.982844 -0.109137 -0.832834 28 6 0 6.342451 -0.258839 0.652496 29 6 0 5.180359 0.278324 -1.413937 30 6 0 6.367812 0.206437 -0.671251 31 6 0 7.605533 0.604004 -1.263515 32 1 0 -1.531104 -2.008901 1.069151 33 1 0 -0.331255 1.063731 1.198445 34 1 0 -1.765295 0.383515 2.000836 35 1 0 -0.133751 -2.135244 -1.652107 36 1 0 -1.794007 -2.674818 -1.327435 37 1 0 -0.424511 -3.511289 -0.570392 38 1 0 -0.985365 1.225220 -1.278101 39 1 0 -2.686364 0.082955 -2.517841 40 1 0 -5.988727 -1.269224 0.918746 41 1 0 -5.088820 -0.202978 -3.151952 42 1 0 -3.686953 2.036004 2.224015 43 1 0 3.095119 -1.209379 3.239906 44 1 0 -2.900650 4.328063 -1.165787 45 1 0 5.137216 -1.017691 2.241093 46 1 0 3.057369 -0.055764 -1.396090 47 1 0 7.264106 -0.319651 1.222210 48 1 0 5.203995 0.638255 -2.437583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545746 4.266736 6.301748 0.000000 5 N 4.998353 3.467995 6.048782 2.944742 0.000000 6 N 2.562173 5.332697 8.687216 3.058256 4.820850 7 N 5.869883 4.596386 6.344625 2.787405 1.350834 8 N 7.094542 4.644062 5.845449 4.734597 2.188148 9 N 9.345254 12.817087 15.677160 9.421751 11.091935 10 C 3.815816 2.888055 5.669543 1.409145 2.451672 11 C 2.840293 3.105571 6.373360 2.395711 3.814238 12 C 3.593757 2.916356 6.358588 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826789 14 C 3.952736 4.110530 6.391152 2.829549 4.997043 15 C 1.749197 4.155670 7.834751 2.983082 4.293728 16 C 5.234940 1.353564 3.594928 3.737806 3.330632 17 C 6.233200 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255107 9.944523 4.298706 5.638446 19 C 6.554626 2.338548 2.347870 4.869163 4.354366 20 C 7.394291 4.115347 2.358422 4.140082 4.557799 21 C 5.883942 3.515762 5.730089 4.167411 1.340777 22 C 1.712541 6.013665 10.143844 5.040278 5.810312 23 C 7.505854 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623688 11.078774 5.079777 6.603561 25 C 7.016620 5.125290 6.190755 3.986497 2.087547 26 C 4.702805 8.726247 12.394240 6.453830 7.752875 27 C 4.966828 8.027367 10.984627 4.782689 6.664388 28 C 6.077177 9.994716 13.481692 7.369965 8.774009 29 C 6.285541 9.388281 12.191875 5.953981 7.824924 30 C 6.759532 10.294763 13.392334 7.157878 8.808458 31 C 8.184086 11.681115 14.638914 8.382090 10.048490 32 H 2.797449 2.361096 6.092766 3.311146 4.052533 33 H 3.241734 3.883387 7.410437 2.565854 2.075255 34 H 3.293180 2.292695 6.379930 3.357240 2.058588 35 H 4.400682 4.958849 6.931887 2.533331 5.181088 36 H 4.822416 3.918326 5.456512 3.125508 5.120333 37 H 3.893449 4.632061 7.088368 3.854928 5.911121 38 H 5.145233 4.566426 6.340695 0.976645 2.465662 39 H 6.426915 4.495215 4.501535 2.331750 3.833090 40 H 6.972803 2.577336 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762139 5.369354 42 H 5.780653 3.092725 5.749151 4.832919 2.128638 43 H 2.449417 6.824769 11.106481 6.073586 6.613251 44 H 7.958340 6.126003 6.627469 4.578683 3.128731 45 H 4.435367 8.713599 12.651219 6.959359 8.009038 46 H 4.893291 7.393054 10.047436 3.846407 5.986242 47 H 6.780830 10.862119 14.484284 8.413342 9.692288 48 H 7.109437 9.856203 12.292655 6.110784 8.122981 6 7 8 9 10 6 N 0.000000 7 N 5.116977 0.000000 8 N 6.985045 2.255330 0.000000 9 N 7.602955 10.708608 12.824578 0.000000 10 C 3.191123 2.945124 4.383069 10.307875 0.000000 11 C 2.483664 4.439020 5.825763 10.025287 1.556553 12 C 3.571667 2.419602 3.596771 10.384740 1.549791 13 C 4.631379 3.311420 4.125779 11.733300 1.531780 14 C 3.005307 5.365017 6.865207 10.069472 2.546771 15 C 1.297557 4.891399 6.464123 8.861604 2.529176 16 C 5.501062 4.152139 4.297598 12.858762 2.570172 17 C 5.440750 3.592339 4.418369 12.084937 2.544919 18 C 1.375819 5.982481 7.793490 6.859209 4.382318 19 C 6.832180 5.042023 4.744575 14.146506 3.860738 20 C 6.783100 4.579560 4.853637 13.434255 3.840023 21 C 6.065247 2.199277 1.324105 12.360320 3.507253 22 C 2.314948 6.420907 7.942951 7.768042 4.753042 23 C 7.360782 5.196082 4.986793 14.384178 4.326846 24 C 2.448970 6.709129 8.678065 5.391744 5.484665 25 C 6.430838 1.323535 1.353611 11.832555 4.039364 26 C 3.734747 7.909716 9.799012 4.832230 6.781628 27 C 2.827975 6.495366 8.631484 4.832498 5.530235 28 C 4.870162 8.771615 10.742748 3.509812 7.876580 29 C 4.212084 7.515427 9.685248 3.509885 6.823800 30 C 5.063464 8.597894 10.693288 2.592093 7.897528 31 C 6.457866 9.732497 11.845260 1.163531 9.213751 32 H 3.327937 4.925425 5.933478 10.929981 2.141522 33 H 2.999035 2.717506 4.209074 9.417911 2.165549 34 H 4.022439 3.298834 3.917536 11.047847 2.202770 35 H 2.764327 5.292282 7.051376 9.268682 2.819045 36 H 4.039498 5.460166 6.747515 11.021511 2.763134 37 H 3.252198 6.374546 7.830128 10.137885 3.497058 38 H 3.752268 1.945370 4.033809 9.614914 1.929741 39 H 5.198973 3.496371 4.752034 11.357762 2.709138 40 H 7.576611 5.867039 5.273909 15.005174 4.724270 41 H 7.518786 5.168992 5.457156 13.820708 4.711580 42 H 6.402819 3.227060 2.154164 12.972663 3.908192 43 H 3.358825 7.255785 8.682414 7.738197 5.766146 44 H 7.142335 2.102566 2.149661 12.019710 4.873402 45 H 4.093840 8.330769 10.071667 5.636196 7.082031 46 H 2.452244 5.727607 7.916791 5.653464 4.738210 47 H 5.836950 9.732980 11.645760 3.491018 8.861994 48 H 4.845886 7.644003 9.863140 3.491092 7.148441 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891949 3.854836 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827973 4.486771 17 C 3.560773 3.635429 1.395885 3.611163 4.890498 18 C 3.665163 4.403780 5.861125 4.277686 2.217222 19 C 4.445708 4.370804 2.449854 4.851788 5.829126 20 C 4.740600 4.792197 2.440261 4.674858 6.151835 21 C 4.803709 2.523871 3.402006 5.991537 5.400929 22 C 3.912917 4.503594 6.154383 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183456 6.522003 24 C 4.924504 5.527321 6.982493 5.318025 3.578016 25 C 5.570226 3.465678 4.006429 6.469721 6.135868 26 C 6.153943 6.679949 8.288190 6.583039 4.722113 27 C 5.200571 5.762606 6.971113 5.365762 4.115719 28 C 7.344182 7.806679 9.382511 7.655686 5.970252 29 C 6.562178 7.034732 8.236536 6.632455 5.501238 30 C 7.522262 7.964053 9.362693 7.679835 6.298477 31 C 8.895428 9.286757 10.656459 8.982918 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114117 33 H 2.845097 1.092474 3.455585 4.187908 2.617945 34 H 2.745378 1.088793 2.861092 4.219335 3.076712 35 H 2.163939 4.187558 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418203 2.703141 3.785982 3.728874 39 H 3.745763 3.881456 2.131142 3.614355 4.907270 40 H 5.161830 5.049958 3.426965 5.636672 6.479470 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969324 2.862407 3.711433 6.238338 5.568112 43 H 4.949668 5.363955 7.153196 5.830698 3.498211 44 H 6.419495 4.448425 4.798492 7.183217 6.978391 45 H 6.339642 6.866916 8.569958 6.883331 4.849160 46 H 4.546823 5.147774 6.111166 4.615945 3.708903 47 H 8.285535 8.718638 10.374660 8.627659 6.868261 48 H 7.027459 7.462301 8.476179 6.967877 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751627 0.000000 19 C 1.385823 2.786130 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439583 4.090590 6.840102 4.147094 4.710092 22 C 6.648422 7.243112 1.373371 8.011248 8.523771 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232263 9.085485 25 C 4.602661 4.080867 7.279434 5.197970 4.728867 26 C 9.106534 9.076493 2.508205 10.473306 10.449351 27 C 8.053273 7.460671 2.478545 9.350378 8.835404 28 C 10.292855 10.057035 3.777479 11.649388 11.439942 29 C 9.369549 8.619357 3.758526 10.646393 9.979760 30 C 10.413991 9.856069 4.267157 11.731389 11.230697 31 C 11.753573 11.064910 5.695692 13.054038 12.426613 32 H 2.755106 3.856809 4.315358 3.989106 4.830078 33 H 4.123332 4.468719 3.612506 5.446813 5.718653 34 H 2.909210 4.161337 4.713278 4.189207 5.156160 35 H 4.551093 3.809519 4.075131 5.572794 4.968532 36 H 3.362497 2.986332 5.339819 4.149280 3.837068 37 H 4.553005 4.616684 4.323593 5.522058 5.572666 38 H 3.982395 2.866322 4.858347 5.029646 4.178772 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347716 4.591191 7.109607 3.980430 5.090109 43 H 7.567214 8.278965 2.219677 8.921797 9.548363 44 H 5.483432 4.605841 7.994875 5.958161 5.140196 45 H 9.245733 9.484181 2.740927 10.617963 10.833674 46 H 7.274392 6.487866 2.665989 8.525304 7.850747 47 H 11.234240 11.094222 4.655314 12.600598 12.476502 48 H 9.696821 8.688762 4.628169 10.915095 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853825 0.000000 23 C 4.711889 8.834999 0.000000 24 C 7.859907 2.536360 9.745296 0.000000 25 C 2.089800 7.649705 5.229700 8.000084 0.000000 26 C 8.956164 3.029971 11.059052 1.403609 9.169470 27 C 7.982713 3.768179 9.669793 1.403615 7.768174 28 C 10.003124 4.411596 12.148171 2.425137 10.004592 29 C 9.138526 4.951270 10.892315 2.425992 8.732585 30 C 10.088176 5.212570 12.075769 2.799652 9.808561 31 C 11.323485 6.617429 13.335114 4.228213 10.894374 32 H 4.797790 4.233791 4.856991 5.688928 5.924572 33 H 3.247337 3.775208 6.101400 4.630882 3.889929 34 H 2.645798 4.497225 5.139895 5.981292 4.132591 35 H 6.304745 4.871473 5.719492 4.864051 6.452099 36 H 5.961841 5.803190 4.323034 6.375248 6.415450 37 H 6.876156 4.697791 5.948929 5.370464 7.496868 38 H 3.671178 5.579696 5.076067 5.536369 3.129336 39 H 4.554646 7.206484 3.375042 7.309909 4.103673 40 H 4.637373 8.530628 2.164082 9.965341 5.932471 41 H 5.520203 9.390013 2.146713 9.746080 5.204380 42 H 1.080769 6.922288 4.803371 8.247427 3.149698 43 H 7.584227 1.081200 9.807879 2.945858 8.443373 44 H 3.135141 8.478649 5.778265 8.578737 1.081214 45 H 9.135269 2.738690 11.322554 2.164548 9.573068 46 H 7.324588 4.028948 8.748524 2.148134 7.000826 47 H 10.886050 5.076699 13.148451 3.409854 10.946979 48 H 9.440760 5.892827 11.027255 3.411061 8.805949 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512713 8.386274 33 H 5.731540 4.910516 6.825364 6.149740 7.007726 34 H 7.024390 6.427558 8.244160 7.740404 8.562642 35 H 6.187671 4.660759 7.125537 5.841387 6.979676 36 H 7.661088 6.340297 8.715448 7.574319 8.680294 37 H 6.510410 5.573894 7.606948 6.818160 7.743856 38 H 6.874750 5.163514 7.721820 6.239488 7.448181 39 H 8.704007 6.881460 9.575352 7.946201 9.241388 40 H 11.149887 10.190489 12.375367 11.514548 12.545506 41 H 11.133037 9.363878 12.047858 10.426331 11.729276 42 H 9.279026 8.530636 10.407926 9.744402 10.622062 43 H 2.927628 4.311124 4.259504 5.312225 5.292655 44 H 9.750796 8.196469 10.477630 9.042382 10.155627 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322572 3.301125 0.000000 34 H 9.925574 2.578088 1.778482 0.000000 35 H 8.218942 3.061666 4.289300 4.727586 0.000000 36 H 9.955205 2.501238 4.743044 4.520134 1.775669 37 H 9.049733 2.483912 4.905945 4.855761 1.774303 38 H 8.613341 4.033232 2.566557 3.473929 3.486810 39 H 10.381136 4.310104 4.507687 4.621379 3.490807 40 H 13.895149 4.521079 6.126002 4.662600 6.452908 41 H 12.859394 5.808306 6.570002 6.159628 5.525929 42 H 11.905198 4.726802 3.641129 2.544268 6.711846 43 H 6.626687 5.172364 4.590711 5.262721 5.934190 44 H 11.147110 6.857676 4.779879 5.184206 7.047452 45 H 4.583095 6.842692 5.943367 7.047394 6.647482 46 H 4.597680 5.562935 4.412217 5.915249 3.817464 47 H 2.673675 8.957271 7.720352 9.090148 8.141644 48 H 2.673386 8.041528 6.636318 8.266527 6.066366 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821818 0.000000 39 H 3.133476 4.671951 2.394812 0.000000 40 H 4.961522 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731745 2.501129 4.303173 42 H 6.195796 7.016032 4.496751 5.225015 4.233960 43 H 6.849209 5.674940 6.556676 8.261193 9.375906 44 H 7.091624 8.242645 3.648091 4.460371 6.723921 45 H 7.970089 6.712323 7.409545 9.223192 11.207073 46 H 5.513620 4.974528 4.242468 5.853891 9.416093 47 H 9.700357 8.515563 8.757394 10.637760 13.290274 48 H 7.821823 7.237762 6.324326 7.910283 11.839782 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432907 7.586900 0.000000 44 H 5.409553 4.166841 9.274839 0.000000 45 H 11.589672 9.337628 2.281344 10.236757 0.000000 46 H 8.334574 7.935146 4.777521 7.400606 4.298857 47 H 13.105026 11.246263 4.716266 11.429176 2.459481 48 H 10.351813 10.135737 6.332060 8.995411 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1929720528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1387124210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2643 201. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001364 -0.000001800 -0.000001397 2 9 0.000000955 -0.000001174 0.000000967 3 9 -0.000000618 0.000000884 0.000002685 4 8 -0.000000531 0.000000933 0.000000708 5 7 0.000000325 -0.000000590 0.000002092 6 7 0.000000116 -0.000000114 -0.000001522 7 7 -0.000000052 0.000000294 0.000002673 8 7 0.000000179 -0.000000515 0.000004178 9 7 -0.000000716 0.000001243 -0.000003408 10 6 -0.000000101 0.000000054 0.000000469 11 6 0.000000098 -0.000000110 -0.000000502 12 6 0.000000377 -0.000000858 0.000001139 13 6 -0.000000272 0.000000308 0.000001368 14 6 -0.000000326 0.000000595 -0.000001319 15 6 0.000000408 -0.000000591 -0.000001156 16 6 0.000000294 -0.000000354 0.000001223 17 6 -0.000000805 0.000001093 0.000001548 18 6 0.000000570 -0.000000808 -0.000001820 19 6 0.000000133 -0.000000174 0.000001835 20 6 -0.000000942 0.000001335 0.000001962 21 6 0.000000538 -0.000000794 0.000003318 22 6 0.000001087 -0.000001462 -0.000001857 23 6 -0.000000678 0.000000684 0.000002201 24 6 0.000000277 -0.000000345 -0.000002168 25 6 -0.000000088 -0.000000036 0.000003584 26 6 0.000000564 -0.000000740 -0.000002816 27 6 -0.000000317 0.000000568 -0.000001827 28 6 0.000000374 -0.000000259 -0.000003373 29 6 -0.000000379 0.000000966 -0.000002161 30 6 -0.000000225 0.000000504 -0.000002809 31 6 -0.000000979 0.000000772 -0.000002952 32 1 0.000000457 -0.000000740 -0.000000558 33 1 0.000000581 -0.000000789 0.000000852 34 1 0.000000959 -0.000001347 0.000001130 35 1 -0.000000772 0.000001022 -0.000001288 36 1 -0.000000584 0.000000833 -0.000000901 37 1 -0.000000207 0.000000332 -0.000002062 38 1 -0.000000561 0.000000763 0.000001312 39 1 -0.000001191 0.000001615 0.000001298 40 1 0.000000442 -0.000000673 0.000001951 41 1 -0.000001453 0.000002001 0.000002267 42 1 0.000001057 -0.000001548 0.000003065 43 1 0.000001490 -0.000002089 -0.000002187 44 1 -0.000000570 0.000000731 0.000004201 45 1 0.000001042 -0.000001395 -0.000002993 46 1 -0.000000706 0.000000903 -0.000001447 47 1 0.000000517 -0.000000717 -0.000003581 48 1 -0.000001129 0.000001587 -0.000001921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004201 RMS 0.000001456 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 0.000000073 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= 2.73D-12 DEPred=-1.08D-11 R=-2.52D-01 Trust test=-2.52D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-7.78523929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07534 0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00001 0.00001 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34132 D8 3.00614 -0.00000 0.00000 -0.00001 -0.00001 3.00613 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01168 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.577488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633114 2.627134 2 9 0 -3.562615 -1.017903 1.751493 3 9 0 -6.953651 -0.906171 -1.480713 4 8 0 -0.769902 0.275572 -1.203619 5 7 0 -2.138752 1.986174 0.764013 6 7 0 1.556317 -1.068447 0.257631 7 7 0 -1.855262 2.696688 -0.349340 8 7 0 -3.726399 3.486116 0.631562 9 7 0 8.613577 0.928071 -1.745843 10 6 0 -1.497814 -0.216159 -0.101787 11 6 0 -0.873091 -1.582561 0.305064 12 6 0 -1.381778 0.793722 1.068053 13 6 0 -2.971742 -0.418636 -0.466324 14 6 0 -0.802275 -2.536235 -0.888883 15 6 0 0.489299 -1.406002 0.914276 16 6 0 -3.934332 -0.803312 0.467782 17 6 0 -3.417788 -0.208279 -1.772192 18 6 0 2.655891 -0.964234 1.077970 19 6 0 -5.274494 -0.973800 0.158905 20 6 0 -4.752354 -0.368189 -2.134182 21 6 0 -3.260885 2.458863 1.325320 22 6 0 2.411822 -1.233720 2.402340 23 6 0 -5.660370 -0.748557 -1.155955 24 6 0 3.943024 -0.572130 0.491621 25 6 0 -2.836157 3.584626 -0.383343 26 6 0 5.139547 -0.645070 1.221779 27 6 0 3.982860 -0.109216 -0.832863 28 6 0 6.342443 -0.258775 0.652516 29 6 0 5.180376 0.278238 -1.413969 30 6 0 6.367817 0.206421 -0.671259 31 6 0 7.605539 0.603981 -1.263524 32 1 0 -1.531103 -2.008906 1.069138 33 1 0 -0.331259 1.063727 1.198460 34 1 0 -1.765297 0.383499 2.000846 35 1 0 -0.133749 -2.135225 -1.652121 36 1 0 -1.794004 -2.674803 -1.327454 37 1 0 -0.424507 -3.511279 -0.570417 38 1 0 -0.985362 1.225238 -1.278080 39 1 0 -2.686363 0.082988 -2.517837 40 1 0 -5.988725 -1.269240 0.918731 41 1 0 -5.088816 -0.202941 -3.151953 42 1 0 -3.686963 2.035976 2.224034 43 1 0 3.095112 -1.209368 3.239906 44 1 0 -2.900668 4.328062 -1.165753 45 1 0 5.137198 -1.017553 2.241139 46 1 0 3.057393 -0.055896 -1.396138 47 1 0 7.264090 -0.319530 1.222250 48 1 0 5.204021 0.638108 -2.437636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454811 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545734 4.266733 6.301750 0.000000 5 N 4.998336 3.467993 6.048777 2.944739 0.000000 6 N 2.562173 5.332695 8.687217 3.058257 4.820858 7 N 5.869865 4.596383 6.344617 2.787401 1.350834 8 N 7.094525 4.644056 5.845430 4.734591 2.188148 9 N 9.345256 12.817091 15.677159 9.421753 11.091958 10 C 3.815807 2.888052 5.669543 1.409145 2.451669 11 C 2.840293 3.105565 6.373359 2.395711 3.814236 12 C 3.593740 2.916354 6.358586 2.409018 1.444780 13 C 4.998338 2.372123 4.137907 2.423557 2.826785 14 C 3.952742 4.110522 6.391150 2.829552 4.997041 15 C 1.749197 4.155665 7.834750 2.983078 4.293726 16 C 5.234934 1.353564 3.594927 3.737805 3.330629 17 C 6.233196 3.618400 3.615846 2.751124 3.589414 18 C 2.536747 6.255104 9.944523 4.298700 5.638446 19 C 6.554622 2.338549 2.347869 4.869163 4.354363 20 C 7.394287 4.115346 2.358422 4.140085 4.557793 21 C 5.883924 3.515760 5.730079 4.167408 1.340777 22 C 1.712540 6.013658 10.143840 5.040265 5.810297 23 C 7.505851 3.595327 1.342716 4.996778 4.854567 24 C 3.975753 7.623687 11.078773 5.079774 6.603568 25 C 7.016602 5.125284 6.190737 3.986490 2.087546 26 C 4.702805 8.726237 12.394236 6.453815 7.752846 27 C 4.966830 8.027378 10.984631 4.782705 6.664443 28 C 6.077177 9.994708 13.481688 7.369953 8.773989 29 C 6.285543 9.388291 12.191878 5.953995 7.824978 30 C 6.759534 10.294764 13.392334 7.157879 8.808476 31 C 8.184087 11.681117 14.638913 8.382091 10.048511 32 H 2.797451 2.361088 6.092766 3.311147 4.052530 33 H 3.241716 3.883386 7.410435 2.565849 2.075255 34 H 3.293163 2.292696 6.379931 3.357239 2.058589 35 H 4.400687 4.958842 6.931884 2.533335 5.181088 36 H 4.822422 3.918318 5.456510 3.125513 5.120331 37 H 3.893461 4.632052 7.088367 3.854930 5.911119 38 H 5.145218 4.566424 6.340697 0.976644 2.465659 39 H 6.426912 4.495215 4.501535 2.331754 3.833084 40 H 6.972799 2.577338 2.611558 5.841825 5.044199 41 H 8.346995 5.199734 2.600997 4.762142 5.369348 42 H 5.780635 3.092723 5.749142 4.832916 2.128637 43 H 2.449415 6.824760 11.106476 6.073573 6.613233 44 H 7.958322 6.125997 6.627448 4.578675 3.128730 45 H 4.435366 8.713581 12.651215 6.959337 8.008978 46 H 4.893293 7.393074 10.047444 3.846442 5.986336 47 H 6.780829 10.862106 14.484278 8.413323 9.692249 48 H 7.109440 9.856221 12.292661 6.110809 8.123064 6 7 8 9 10 6 N 0.000000 7 N 5.116984 0.000000 8 N 6.985052 2.255330 0.000000 9 N 7.602954 10.708633 12.824611 0.000000 10 C 3.191127 2.945120 4.383062 10.307880 0.000000 11 C 2.483664 4.439017 5.825757 10.025286 1.556553 12 C 3.571675 2.419601 3.596770 10.384757 1.549791 13 C 4.631380 3.311412 4.125766 11.733303 1.531780 14 C 3.005304 5.365014 6.865200 10.069462 2.546772 15 C 1.297557 4.891396 6.464120 8.861604 2.529175 16 C 5.501062 4.152134 4.297587 12.858765 2.570171 17 C 5.440752 3.592329 4.418351 12.084937 2.544919 18 C 1.375819 5.982479 7.793492 6.859210 4.382317 19 C 6.832180 5.042017 4.744561 14.146508 3.860738 20 C 6.783101 4.579549 4.853617 13.434255 3.840023 21 C 6.065254 2.199277 1.324105 12.360348 3.507250 22 C 2.314948 6.420892 7.942938 7.768045 4.753034 23 C 7.360783 5.196074 4.986775 14.384179 4.326845 24 C 2.448970 6.709136 8.678075 5.391745 5.484666 25 C 6.430845 1.323535 1.353612 11.832586 4.039357 26 C 3.734751 7.909685 9.798982 4.832229 6.781618 27 C 2.827970 6.495426 8.631548 4.832498 5.530252 28 C 4.870165 8.771593 10.742728 3.509811 7.876573 29 C 4.212079 7.515487 9.685314 3.509885 6.823816 30 C 5.063463 8.597913 10.693313 2.592093 7.897533 31 C 6.457865 9.732519 11.845289 1.163531 9.213756 32 H 3.327937 4.925421 5.933470 10.929980 2.141522 33 H 2.999045 2.717505 4.209075 9.417930 2.165548 34 H 4.022446 3.298834 3.917536 11.047862 2.202771 35 H 2.764324 5.292280 7.051370 9.268672 2.819046 36 H 4.039496 5.460162 6.747504 11.021502 2.763135 37 H 3.252192 6.374542 7.830120 10.137870 3.497058 38 H 3.752271 1.945366 4.033805 9.614923 1.929741 39 H 5.198976 3.496360 4.752017 11.357763 2.709139 40 H 7.576610 5.867035 5.273898 15.005177 4.724269 41 H 7.518787 5.168980 5.457134 13.820706 4.711580 42 H 6.402825 3.227060 2.154165 12.972689 3.908188 43 H 3.358826 7.255767 8.682397 7.738203 5.766137 44 H 7.142342 2.102566 2.149662 12.019745 4.873394 45 H 4.093850 8.330707 10.071600 5.636194 7.082014 46 H 2.452232 5.727712 7.916896 5.653465 4.738242 47 H 5.836954 9.732936 11.645715 3.491017 8.861981 48 H 4.845879 7.644097 9.863241 3.491092 7.148465 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520339 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163052 3.070240 1.395389 3.827968 4.486769 17 C 3.560775 3.635427 1.395885 3.611166 4.890498 18 C 3.665164 4.403780 5.861124 4.277688 2.217223 19 C 4.445705 4.370803 2.449854 4.851784 5.829124 20 C 4.740601 4.792195 2.440261 4.674860 6.151835 21 C 4.803706 2.523870 3.401998 5.991533 5.400927 22 C 3.912917 4.503582 6.154378 4.781121 2.437235 23 C 5.074266 5.062725 2.795203 5.183454 6.522002 24 C 4.924504 5.527327 6.982493 5.318023 3.578016 25 C 5.570220 3.465677 4.006416 6.469713 6.135865 26 C 6.153948 6.679928 8.288183 6.583058 4.722117 27 C 5.200566 5.762649 6.971125 5.365732 4.115716 28 C 7.344186 7.806665 9.382505 7.655699 5.970255 29 C 6.562173 7.034773 8.236546 6.632427 5.501236 30 C 7.522262 7.964067 9.362695 7.679828 6.298477 31 C 8.895426 9.286772 10.656461 8.982909 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455583 4.187909 2.617945 34 H 2.745378 1.088794 2.861094 4.219336 3.076712 35 H 2.163940 4.187560 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728871 39 H 3.745767 3.881455 2.131143 3.614361 4.907271 40 H 5.161827 5.049957 3.426965 5.636666 6.479468 41 H 5.623757 5.704728 3.426533 5.379607 7.006920 42 H 4.969319 2.862405 3.711427 6.238333 5.568110 43 H 4.949667 5.363940 7.153189 5.830703 3.498211 44 H 6.419488 4.448424 4.798478 7.183208 6.978387 45 H 6.339653 6.866870 8.569946 6.883370 4.849168 46 H 4.546812 5.147847 6.111186 4.615889 3.708896 47 H 8.285541 8.718609 10.374650 8.627683 6.868265 48 H 7.027451 7.462361 8.476195 6.967833 6.135333 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751626 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439577 4.090580 6.840103 4.147086 4.710081 22 C 6.648416 7.243107 1.373371 8.011243 8.523767 23 C 2.370386 2.387640 8.613775 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232263 9.085485 25 C 4.602651 4.080848 7.279433 5.197958 4.728847 26 C 9.106527 9.076487 2.508205 10.473300 10.449346 27 C 8.053283 7.460679 2.478545 9.350385 8.835409 28 C 10.292849 10.057030 3.777479 11.649383 11.439938 29 C 9.369559 8.619364 3.758526 10.646400 9.979764 30 C 10.413993 9.856069 4.267157 11.731390 11.230696 31 C 11.753575 11.064911 5.695692 13.054040 12.426612 32 H 2.755104 3.856811 4.315360 3.989104 4.830080 33 H 4.123331 4.468717 3.612507 5.446812 5.718651 34 H 2.909212 4.161338 4.713278 4.189208 5.156161 35 H 4.551089 3.809521 4.075133 5.572789 4.968532 36 H 3.362492 2.986336 5.339820 4.149275 3.837070 37 H 4.553001 4.616687 4.323595 5.522054 5.572669 38 H 3.982395 2.866323 4.858342 5.029647 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347711 4.591183 7.109608 3.980423 5.090100 43 H 7.567207 8.278958 2.219678 8.921791 9.548357 44 H 5.483420 4.605819 7.994875 5.958147 5.140172 45 H 9.245721 9.484173 2.740929 10.617954 10.833668 46 H 7.274410 6.487881 2.665988 8.525318 7.850757 47 H 11.234229 11.094213 4.655315 12.600589 12.476495 48 H 9.696837 8.688773 4.628169 10.915107 10.011700 21 22 23 24 25 21 C 0.000000 22 C 6.853812 0.000000 23 C 4.711879 8.834995 0.000000 24 C 7.859915 2.536361 9.745296 0.000000 25 C 2.089800 7.649691 5.229683 8.000092 0.000000 26 C 8.956136 3.029969 11.059047 1.403609 9.169438 27 C 7.982770 3.768184 9.669799 1.403615 7.768238 28 C 10.003105 4.411596 12.148167 2.425137 10.004571 29 C 9.138584 4.951275 10.892320 2.425993 8.732651 30 C 10.088197 5.212572 12.075769 2.799653 9.808584 31 C 11.323510 6.617431 13.335114 4.228214 10.894402 32 H 4.797785 4.233793 4.856991 5.688929 5.924565 33 H 3.247338 3.775193 6.101398 4.630890 3.889929 34 H 2.645799 4.497213 5.139896 5.981297 4.132591 35 H 6.304743 4.871478 5.719490 4.864049 6.452093 36 H 5.961835 5.803194 4.323033 6.375246 6.415440 37 H 6.876151 4.697800 5.948928 5.370461 7.496861 38 H 3.671175 5.579680 5.076069 5.536368 3.129330 39 H 4.554636 7.206480 3.375042 7.309910 4.103653 40 H 4.637367 8.530624 2.164082 9.965341 5.932460 41 H 5.520191 9.390008 2.146713 9.746079 5.204357 42 H 1.080769 6.922275 4.803362 8.247434 3.149698 43 H 7.584210 1.081200 9.807874 2.945861 8.443356 44 H 3.135141 8.478635 5.778245 8.578746 1.081214 45 H 9.135206 2.738683 11.322548 2.164548 9.573002 46 H 7.324683 4.028954 8.748534 2.148133 7.000934 47 H 10.886008 5.076697 13.148444 3.409854 10.946933 48 H 9.440849 5.892833 11.027264 3.411061 8.806053 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792194 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717247 2.451727 2.451563 1.428561 32 H 6.810353 6.134347 8.076463 7.512709 8.386274 33 H 5.731514 4.910569 6.825347 6.149789 7.007742 34 H 7.024370 6.427596 8.244147 7.740441 8.562655 35 H 6.187691 4.660726 7.125551 5.841356 6.979668 36 H 7.661106 6.340270 8.715460 7.574293 8.680287 37 H 6.510439 5.573849 7.606968 6.818118 7.743845 38 H 6.874726 5.163547 7.721802 6.239520 7.448186 39 H 8.704002 6.881468 9.575347 7.946208 9.241388 40 H 11.149881 10.190497 12.375363 11.514555 12.545508 41 H 11.133033 9.363881 12.047853 10.426333 11.729274 42 H 9.278998 8.530689 10.407907 9.744455 10.622081 43 H 2.927624 4.311134 4.259504 5.312236 5.292662 44 H 9.750764 8.196535 10.477607 9.042453 10.155652 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396466 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159931 48 H 3.878405 2.150587 3.413127 1.085338 2.158903 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322590 3.301124 0.000000 34 H 9.925588 2.578087 1.778482 0.000000 35 H 8.218932 3.061667 4.289302 4.727588 0.000000 36 H 9.955196 2.501237 4.743044 4.520134 1.775669 37 H 9.049719 2.483912 4.905946 4.855761 1.774302 38 H 8.613348 4.033232 2.566552 3.473929 3.486813 39 H 10.381136 4.310109 4.507685 4.621381 3.490812 40 H 13.895151 4.521076 6.126002 4.662602 6.452902 41 H 12.859391 5.808308 6.569999 6.159628 5.525930 42 H 11.905221 4.726796 3.641129 2.544267 6.711842 43 H 6.626694 5.172364 4.590694 5.262706 5.934195 44 H 11.147140 6.857668 4.779879 5.184206 7.047444 45 H 4.583093 6.842704 5.943310 7.047350 6.647522 46 H 4.597680 5.562924 4.412308 5.915311 3.817397 47 H 2.673674 8.957279 7.720317 9.090121 8.141669 48 H 2.673386 8.041520 6.636391 8.266581 6.066317 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983298 4.821820 0.000000 39 H 3.133485 4.671958 2.394814 0.000000 40 H 4.961515 6.181005 6.006832 4.954202 0.000000 41 H 4.504962 6.274170 4.731747 2.501128 4.303173 42 H 6.195789 7.016026 4.496748 5.225007 4.233955 43 H 6.849214 5.674951 6.556658 8.261188 9.375901 44 H 7.091612 8.242637 3.648085 4.460348 6.723909 45 H 7.970126 6.712383 7.409505 9.223185 11.207063 46 H 5.513569 4.974446 4.242536 5.853907 9.416107 47 H 9.700380 8.515600 8.757364 10.637752 13.290266 48 H 7.821780 7.237697 6.324379 7.910294 11.839795 41 42 43 44 45 41 H 0.000000 42 H 5.989923 0.000000 43 H 10.432901 7.586883 0.000000 44 H 5.409526 4.166842 9.274822 0.000000 45 H 11.589668 9.337567 2.281325 10.236689 0.000000 46 H 8.334580 7.935232 4.777533 7.400719 4.298856 47 H 13.105019 11.246223 4.716262 11.429128 2.459479 48 H 10.351817 10.135818 6.332073 8.995523 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865706 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938202532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395605562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3359 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001071 -0.000001649 -0.000001450 2 9 0.000000661 -0.000001236 0.000001064 3 9 -0.000000736 0.000000876 0.000002661 4 8 -0.000000550 0.000000530 0.000000351 5 7 0.000000366 -0.000000547 0.000002666 6 7 0.000000147 -0.000000187 -0.000001261 7 7 -0.000000283 0.000000101 0.000002661 8 7 0.000000467 -0.000000381 0.000003916 9 7 -0.000000896 0.000001203 -0.000003363 10 6 0.000000079 -0.000000011 0.000000751 11 6 0.000000266 -0.000000337 -0.000000719 12 6 0.000000696 -0.000000539 0.000001275 13 6 -0.000000126 0.000000213 0.000000803 14 6 -0.000000444 0.000000478 -0.000001202 15 6 0.000000506 -0.000000644 -0.000000989 16 6 0.000000109 -0.000000395 0.000001540 17 6 -0.000000840 0.000001134 0.000001381 18 6 0.000000413 -0.000000625 -0.000001912 19 6 0.000000095 -0.000000171 0.000001896 20 6 -0.000001054 0.000001329 0.000002060 21 6 0.000000678 -0.000001101 0.000002923 22 6 0.000001200 -0.000001668 -0.000001889 23 6 -0.000000308 0.000000719 0.000002105 24 6 0.000000255 -0.000000227 -0.000002184 25 6 -0.000000520 0.000000544 0.000003814 26 6 0.000000704 -0.000000780 -0.000002717 27 6 -0.000000439 0.000000623 -0.000002126 28 6 0.000000204 -0.000000520 -0.000002786 29 6 -0.000000912 0.000000943 -0.000002178 30 6 -0.000000298 0.000000532 -0.000002909 31 6 -0.000000314 0.000000957 -0.000003207 32 1 0.000000635 -0.000000711 -0.000000602 33 1 0.000000519 -0.000000811 0.000000925 34 1 0.000000900 -0.000001354 0.000001045 35 1 -0.000000690 0.000001128 -0.000001338 36 1 -0.000000569 0.000000846 -0.000000865 37 1 -0.000000245 0.000000399 -0.000002089 38 1 -0.000000653 0.000000876 0.000001284 39 1 -0.000001118 0.000001594 0.000001387 40 1 0.000000460 -0.000000685 0.000002032 41 1 -0.000001466 0.000001998 0.000002253 42 1 0.000000995 -0.000001426 0.000003058 43 1 0.000001608 -0.000002118 -0.000002225 44 1 -0.000000574 0.000000713 0.000004219 45 1 0.000001075 -0.000001473 -0.000003073 46 1 -0.000000559 0.000000954 -0.000001413 47 1 0.000000651 -0.000000774 -0.000003516 48 1 -0.000001165 0.000001679 -0.000002056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004219 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000093 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 2.00D-11 DEPred=-2.58D-11 R=-7.76D-01 Trust test=-7.76D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-9.88021668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Quartic linear search produced a step of -0.72703. Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 -0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 -0.00000 0.00000 3.23623 R3 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 -0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 0.00000 2.73024 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 -0.00000 0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 -0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 -0.00000 0.00000 2.50220 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19876 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 0.00000 2.63690 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 -0.00000 0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 -0.00000 0.00000 -0.00000 2.04912 R32 2.59530 0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 -0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 -0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 -0.00000 0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.85977 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.299076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633109 2.627140 2 9 0 -3.562616 -1.017893 1.751499 3 9 0 -6.953654 -0.906179 -1.480706 4 8 0 -0.769903 0.275558 -1.203626 5 7 0 -2.138748 1.986177 0.763997 6 7 0 1.556315 -1.068447 0.257635 7 7 0 -1.855258 2.696684 -0.349360 8 7 0 -3.726386 3.486128 0.631543 9 7 0 8.613572 0.928089 -1.745836 10 6 0 -1.497814 -0.216164 -0.101789 11 6 0 -0.873092 -1.582563 0.305071 12 6 0 -1.381777 0.793725 1.068044 13 6 0 -2.971743 -0.418642 -0.466324 14 6 0 -0.802277 -2.536245 -0.888870 15 6 0 0.489298 -1.406001 0.914282 16 6 0 -3.934333 -0.803310 0.467787 17 6 0 -3.417789 -0.208294 -1.772192 18 6 0 2.655890 -0.964233 1.077972 19 6 0 -5.274495 -0.973799 0.158912 20 6 0 -4.752356 -0.368205 -2.134180 21 6 0 -3.260876 2.458876 1.325305 22 6 0 2.411823 -1.233716 2.402344 23 6 0 -5.660372 -0.748565 -1.155950 24 6 0 3.943022 -0.572128 0.491623 25 6 0 -2.836148 3.584628 -0.383365 26 6 0 5.139554 -0.645127 1.221761 27 6 0 3.982848 -0.109153 -0.832840 28 6 0 6.342449 -0.258827 0.652499 29 6 0 5.180364 0.278305 -1.413945 30 6 0 6.367814 0.206431 -0.671253 31 6 0 7.605535 0.603995 -1.263517 32 1 0 -1.531103 -2.008903 1.069148 33 1 0 -0.331257 1.063729 1.198451 34 1 0 -1.765298 0.383509 2.000839 35 1 0 -0.133750 -2.135240 -1.652110 36 1 0 -1.794006 -2.674815 -1.327440 37 1 0 -0.424509 -3.511288 -0.570397 38 1 0 -0.985363 1.225224 -1.278094 39 1 0 -2.686364 0.082966 -2.517840 40 1 0 -5.988726 -1.269232 0.918740 41 1 0 -5.088819 -0.202964 -3.151952 42 1 0 -3.686955 2.035997 2.224022 43 1 0 3.095114 -1.209359 3.239908 44 1 0 -2.900656 4.328060 -1.165779 45 1 0 5.137212 -1.017663 2.241102 46 1 0 3.057375 -0.055790 -1.396101 47 1 0 7.264103 -0.319628 1.222218 48 1 0 5.204002 0.638222 -2.437595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545738 4.266734 6.301749 0.000000 5 N 4.998341 3.467996 6.048779 2.944740 0.000000 6 N 2.562173 5.332696 8.687217 3.058256 4.820853 7 N 5.869871 4.596386 6.344620 2.787403 1.350834 8 N 7.094530 4.644064 5.845444 4.734596 2.188148 9 N 9.345254 12.817088 15.677160 9.421751 11.091942 10 C 3.815810 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105567 6.373360 2.395711 3.814237 12 C 3.593745 2.916356 6.358586 2.409019 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826787 14 C 3.952740 4.110525 6.391152 2.829551 4.997042 15 C 1.749197 4.155667 7.834751 2.983080 4.293726 16 C 5.234936 1.353564 3.594927 3.737806 3.330631 17 C 6.233198 3.618401 3.615846 2.751123 3.589416 18 C 2.536747 6.255104 9.944523 4.298701 5.638444 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140084 4.557795 21 C 5.883929 3.515766 5.730087 4.167411 1.340777 22 C 1.712540 6.013660 10.143841 5.040269 5.810301 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623686 11.078773 5.079774 6.603563 25 C 7.016607 5.125290 6.190748 3.986494 2.087547 26 C 4.702805 8.726244 12.394238 6.453824 7.752869 27 C 4.966828 8.027368 10.984628 4.782691 6.664401 28 C 6.077176 9.994713 13.481691 7.369961 8.774006 29 C 6.285541 9.388283 12.191876 5.953983 7.824938 30 C 6.759532 10.294762 13.392334 7.157877 8.808464 31 C 8.184086 11.681115 14.638913 8.382090 10.048497 32 H 2.797450 2.361090 6.092767 3.311146 4.052532 33 H 3.241720 3.883387 7.410435 2.565852 2.075255 34 H 3.293169 2.292695 6.379928 3.357240 2.058589 35 H 4.400685 4.958844 6.931887 2.533333 5.181088 36 H 4.822420 3.918320 5.456513 3.125511 5.120332 37 H 3.893456 4.632055 7.088370 3.854929 5.911120 38 H 5.145223 4.566425 6.340696 0.976644 2.465660 39 H 6.426913 4.495215 4.501535 2.331753 3.833086 40 H 6.972800 2.577337 2.611558 5.841825 5.044201 41 H 8.346997 5.199734 2.600997 4.762141 5.369350 42 H 5.780641 3.092731 5.749150 4.832919 2.128638 43 H 2.449417 6.824763 11.106478 6.073576 6.613236 44 H 7.958328 6.126003 6.627460 4.578680 3.128731 45 H 4.435367 8.713593 12.651218 6.959352 8.009025 46 H 4.893291 7.393057 10.047438 3.846413 5.986263 47 H 6.780830 10.862116 14.484283 8.413336 9.692281 48 H 7.109437 9.856207 12.292656 6.110789 8.123001 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985048 2.255330 0.000000 9 N 7.602955 10.708616 12.824587 0.000000 10 C 3.191125 2.945122 4.383067 10.307877 0.000000 11 C 2.483664 4.439019 5.825762 10.025287 1.556553 12 C 3.571671 2.419602 3.596771 10.384746 1.549791 13 C 4.631380 3.311416 4.125776 11.733301 1.531780 14 C 3.005305 5.365015 6.865206 10.069469 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501062 4.152137 4.297597 12.858763 2.570172 17 C 5.440752 3.592333 4.418363 12.084937 2.544919 18 C 1.375819 5.982478 7.793488 6.859209 4.382317 19 C 6.832180 5.042020 4.744573 14.146506 3.860738 20 C 6.783101 4.579553 4.853630 13.434255 3.840023 21 C 6.065250 2.199277 1.324105 12.360328 3.507253 22 C 2.314948 6.420896 7.942939 7.768042 4.753037 23 C 7.360782 5.196077 4.986788 14.384178 4.326846 24 C 2.448970 6.709131 8.678067 5.391744 5.484665 25 C 6.430841 1.323535 1.353612 11.832565 4.039362 26 C 3.734747 7.909710 9.799006 4.832229 6.781625 27 C 2.827975 6.495380 8.631498 4.832498 5.530239 28 C 4.870162 8.771611 10.742745 3.509812 7.876579 29 C 4.212083 7.515442 9.685264 3.509884 6.823804 30 C 5.063464 8.597900 10.693295 2.592093 7.897530 31 C 6.457866 9.732504 11.845268 1.163531 9.213753 32 H 3.327937 4.925423 5.933476 10.929981 2.141521 33 H 2.999040 2.717506 4.209074 9.417918 2.165549 34 H 4.022443 3.298834 3.917536 11.047853 2.202771 35 H 2.764325 5.292281 7.051375 9.268679 2.819046 36 H 4.039496 5.460164 6.747513 11.021508 2.763135 37 H 3.252195 6.374544 7.830126 10.137881 3.497058 38 H 3.752269 1.945368 4.033808 9.614917 1.929741 39 H 5.198975 3.496364 4.752028 11.357762 2.709138 40 H 7.576610 5.867037 5.273909 15.005175 4.724269 41 H 7.518787 5.168984 5.457148 13.820707 4.711580 42 H 6.402822 3.227060 2.154165 12.972670 3.908192 43 H 3.358825 7.255770 8.682397 7.738197 5.766139 44 H 7.142338 2.102566 2.149661 12.019721 4.873399 45 H 4.093842 8.330756 10.071652 5.636196 7.082027 46 H 2.452243 5.727629 7.916813 5.653464 4.738218 47 H 5.836950 9.732972 11.645752 3.491018 8.861991 48 H 4.845885 7.644026 9.863164 3.491092 7.148447 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486770 17 C 3.560775 3.635428 1.395885 3.611166 4.890498 18 C 3.665163 4.403779 5.861124 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851786 5.829125 20 C 4.740601 4.792195 2.440261 4.674861 6.151836 21 C 4.803709 2.523871 3.402005 5.991537 5.400928 22 C 3.912917 4.503585 6.154379 4.781120 2.437235 23 C 5.074266 5.062725 2.795202 5.183456 6.522003 24 C 4.924504 5.527323 6.982492 5.318024 3.578016 25 C 5.570224 3.465678 4.006424 6.469718 6.135866 26 C 6.153944 6.679946 8.288188 6.583042 4.722113 27 C 5.200571 5.762617 6.971116 5.365756 4.115719 28 C 7.344183 7.806677 9.382509 7.655688 5.970253 29 C 6.562177 7.034743 8.236538 6.632449 5.501238 30 C 7.522262 7.964058 9.362694 7.679833 6.298477 31 C 8.895427 9.286762 10.656459 8.982915 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845096 1.092474 3.455584 4.187909 2.617944 34 H 2.745378 1.088794 2.861092 4.219335 3.076712 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225319 2.418202 2.703141 3.785983 3.728872 39 H 3.745766 3.881455 2.131143 3.614360 4.907271 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623758 5.704728 3.426533 5.379609 7.006921 42 H 4.969323 2.862406 3.711434 6.238338 5.568111 43 H 4.949668 5.363943 7.153191 5.830702 3.498211 44 H 6.419492 4.448425 4.798487 7.183214 6.978388 45 H 6.339644 6.866906 8.569955 6.883338 4.849161 46 H 4.546822 5.147791 6.111171 4.615934 3.708902 47 H 8.285536 8.718633 10.374658 8.627663 6.868261 48 H 7.027459 7.462316 8.476183 6.967867 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751626 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439584 4.090587 6.840100 4.147094 4.710089 22 C 6.648418 7.243109 1.373371 8.011245 8.523769 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232262 9.085485 25 C 4.602659 4.080858 7.279431 5.197966 4.728858 26 C 9.106532 9.076492 2.508205 10.473304 10.449350 27 C 8.053275 7.460673 2.478545 9.350379 8.835405 28 C 10.292853 10.057034 3.777479 11.649387 11.439941 29 C 9.369552 8.619359 3.758526 10.646394 9.979761 30 C 10.413991 9.856069 4.267157 11.731389 11.230697 31 C 11.753573 11.064911 5.695692 13.054039 12.426613 32 H 2.755105 3.856811 4.315359 3.989105 4.830080 33 H 4.123331 4.468718 3.612505 5.446812 5.718652 34 H 2.909210 4.161337 4.713278 4.189206 5.156159 35 H 4.551091 3.809522 4.075132 5.572792 4.968534 36 H 3.362495 2.986336 5.339819 4.149278 3.837072 37 H 4.553002 4.616687 4.323594 5.522056 5.572670 38 H 3.982395 2.866322 4.858343 5.029646 4.178772 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347719 4.591190 7.109605 3.980432 5.090108 43 H 7.567209 8.278960 2.219678 8.921793 9.548359 44 H 5.483428 4.605831 7.994873 5.958156 5.140185 45 H 9.245730 9.484179 2.740928 10.617960 10.833672 46 H 7.274396 6.487869 2.665989 8.525307 7.850749 47 H 11.234237 11.094220 4.655314 12.600596 12.476500 48 H 9.696825 8.688765 4.628169 10.915098 10.011694 21 22 23 24 25 21 C 0.000000 22 C 6.853814 0.000000 23 C 4.711887 8.834996 0.000000 24 C 7.859908 2.536360 9.745296 0.000000 25 C 2.089800 7.649694 5.229693 8.000085 0.000000 26 C 8.956158 3.029971 11.059051 1.403609 9.169464 27 C 7.982725 3.768179 9.669795 1.403615 7.768188 28 C 10.003121 4.411596 12.148170 2.425137 10.004589 29 C 9.138540 4.951271 10.892317 2.425992 8.732601 30 C 10.088182 5.212570 12.075769 2.799652 9.808568 31 C 11.323492 6.617429 13.335114 4.228213 10.894383 32 H 4.797789 4.233792 4.856992 5.688928 5.924570 33 H 3.247337 3.775196 6.101399 4.630885 3.889929 34 H 2.645798 4.497217 5.139894 5.981295 4.132591 35 H 6.304746 4.871477 5.719492 4.864050 6.452097 36 H 5.961841 5.803193 4.323035 6.375247 6.415447 37 H 6.876155 4.697798 5.948930 5.370464 7.496866 38 H 3.671177 5.579685 5.076068 5.536367 3.129333 39 H 4.554642 7.206481 3.375042 7.309909 4.103663 40 H 4.637375 8.530625 2.164082 9.965340 5.932468 41 H 5.520199 9.390010 2.146713 9.746080 5.204368 42 H 1.080769 6.922277 4.803371 8.247428 3.149698 43 H 7.584211 1.081200 9.807876 2.945858 8.443357 44 H 3.135141 8.478638 5.778256 8.578738 1.081214 45 H 9.135255 2.738689 11.322552 2.164548 9.573054 46 H 7.324608 4.028949 8.748526 2.148134 7.000849 47 H 10.886041 5.076699 13.148449 3.409854 10.946971 48 H 9.440781 5.892828 11.027257 3.411061 8.805974 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430873 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810348 6.134351 8.076459 7.512713 8.386274 33 H 5.731536 4.910529 6.825362 6.149753 7.007732 34 H 7.024388 6.427568 8.244160 7.740415 8.562648 35 H 6.187674 4.660752 7.125539 5.841380 6.979673 36 H 7.661091 6.340291 8.715449 7.574314 8.680292 37 H 6.510415 5.573885 7.606951 6.818151 7.743853 38 H 6.874744 5.163520 7.721815 6.239495 7.448182 39 H 8.704006 6.881462 9.575351 7.946203 9.241389 40 H 11.149885 10.190491 12.375366 11.514549 12.545507 41 H 11.133036 9.363879 12.047857 10.426332 11.729276 42 H 9.279019 8.530648 10.407922 9.744415 10.622067 43 H 2.927628 4.311125 4.259505 5.312227 5.292656 44 H 9.750790 8.196483 10.477627 9.042399 10.155635 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322579 3.301124 0.000000 34 H 9.925580 2.578087 1.778482 0.000000 35 H 8.218939 3.061666 4.289302 4.727587 0.000000 36 H 9.955202 2.501238 4.743044 4.520134 1.775669 37 H 9.049728 2.483912 4.905945 4.855760 1.774302 38 H 8.613343 4.033232 2.566556 3.473929 3.486812 39 H 10.381136 4.310107 4.507686 4.621379 3.490812 40 H 13.895149 4.521077 6.126002 4.662600 6.452905 41 H 12.859393 5.808308 6.570001 6.159626 5.525932 42 H 11.905204 4.726801 3.641127 2.544267 6.711847 43 H 6.626688 5.172364 4.590696 5.262710 5.934194 44 H 11.147119 6.857673 4.779880 5.184206 7.047449 45 H 4.583094 6.842694 5.943355 7.047386 6.647490 46 H 4.597680 5.562933 4.412238 5.915264 3.817451 47 H 2.673674 8.957273 7.720346 9.090145 8.141648 48 H 2.673386 8.041527 6.636338 8.266541 6.066356 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133483 4.671957 2.394812 0.000000 40 H 4.961519 6.181007 6.006832 4.954202 0.000000 41 H 4.504963 6.274171 4.731745 2.501129 4.303173 42 H 6.195796 7.016031 4.496750 5.225013 4.233964 43 H 6.849213 5.674949 6.556663 8.261189 9.375903 44 H 7.091620 8.242643 3.648089 4.460360 6.723918 45 H 7.970096 6.712334 7.409535 9.223191 11.207070 46 H 5.513610 4.974511 4.242482 5.853895 9.416096 47 H 9.700361 8.515569 8.757387 10.637758 13.290272 48 H 7.821814 7.237748 6.324338 7.910286 11.839786 41 42 43 44 45 41 H 0.000000 42 H 5.989931 0.000000 43 H 10.432903 7.586884 0.000000 44 H 5.409540 4.166842 9.274823 0.000000 45 H 11.589671 9.337614 2.281342 10.236743 0.000000 46 H 8.334575 7.935165 4.777522 7.400630 4.298856 47 H 13.105024 11.246255 4.716266 11.429167 2.459481 48 H 10.351814 10.135756 6.332061 8.995438 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1934717315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392120655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001245 -0.000001691 -0.000001328 2 9 0.000000821 -0.000001195 0.000001048 3 9 -0.000000664 0.000000889 0.000002678 4 8 -0.000000619 0.000000747 0.000000546 5 7 0.000000376 -0.000000404 0.000002281 6 7 0.000000224 -0.000000156 -0.000001378 7 7 -0.000000255 0.000000146 0.000002655 8 7 0.000000163 -0.000000463 0.000004036 9 7 -0.000000823 0.000001214 -0.000003368 10 6 -0.000000004 0.000000056 0.000000593 11 6 0.000000152 -0.000000292 -0.000000624 12 6 0.000000450 -0.000000694 0.000001202 13 6 -0.000000155 0.000000258 0.000001091 14 6 -0.000000389 0.000000577 -0.000001255 15 6 0.000000470 -0.000000596 -0.000001151 16 6 0.000000249 -0.000000366 0.000001339 17 6 -0.000000822 0.000001126 0.000001479 18 6 0.000000505 -0.000000584 -0.000001840 19 6 0.000000055 -0.000000172 0.000001832 20 6 -0.000000962 0.000001331 0.000002015 21 6 0.000000614 -0.000000974 0.000003196 22 6 0.000001191 -0.000001653 -0.000001974 23 6 -0.000000518 0.000000675 0.000002161 24 6 0.000000240 -0.000000323 -0.000002173 25 6 -0.000000030 0.000000188 0.000003715 26 6 0.000000456 -0.000000720 -0.000002786 27 6 -0.000000425 0.000000462 -0.000001814 28 6 0.000000309 -0.000000429 -0.000002959 29 6 -0.000000781 0.000000978 -0.000002273 30 6 -0.000000336 0.000000475 -0.000002773 31 6 -0.000000368 0.000000956 -0.000003227 32 1 0.000000532 -0.000000747 -0.000000573 33 1 0.000000554 -0.000000803 0.000000869 34 1 0.000000949 -0.000001342 0.000001113 35 1 -0.000000733 0.000001076 -0.000001307 36 1 -0.000000588 0.000000838 -0.000000890 37 1 -0.000000219 0.000000352 -0.000002070 38 1 -0.000000583 0.000000819 0.000001281 39 1 -0.000001161 0.000001604 0.000001340 40 1 0.000000452 -0.000000678 0.000001989 41 1 -0.000001454 0.000001994 0.000002275 42 1 0.000001006 -0.000001511 0.000003094 43 1 0.000001520 -0.000002132 -0.000002226 44 1 -0.000000591 0.000000729 0.000004207 45 1 0.000001070 -0.000001413 -0.000003050 46 1 -0.000000626 0.000000938 -0.000001428 47 1 0.000000617 -0.000000732 -0.000003566 48 1 -0.000001114 0.000001642 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004207 RMS 0.000001454 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 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 8.64D-12 DEPred=-2.30D-11 R=-3.76D-01 Trust test=-3.76D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.13453430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 -0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00000 -0.00000 -3.12116 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000018 0.000004 NO Predicted change in Energy=-5.784043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633114 2.627136 2 9 0 -3.562617 -1.017895 1.751497 3 9 0 -6.953652 -0.906178 -1.480711 4 8 0 -0.769904 0.275567 -1.203623 5 7 0 -2.138752 1.986177 0.764006 6 7 0 1.556317 -1.068445 0.257633 7 7 0 -1.855261 2.696689 -0.349348 8 7 0 -3.726396 3.486122 0.631553 9 7 0 8.613576 0.928078 -1.745840 10 6 0 -1.497814 -0.216160 -0.101787 11 6 0 -0.873091 -1.582560 0.305067 12 6 0 -1.381778 0.793726 1.068049 13 6 0 -2.971743 -0.418638 -0.466324 14 6 0 -0.802275 -2.536238 -0.888877 15 6 0 0.489299 -1.406000 0.914279 16 6 0 -3.934333 -0.803310 0.467785 17 6 0 -3.417788 -0.208288 -1.772192 18 6 0 2.655891 -0.964234 1.077971 19 6 0 -5.274495 -0.973800 0.158908 20 6 0 -4.752355 -0.368200 -2.134182 21 6 0 -3.260884 2.458869 1.325312 22 6 0 2.411825 -1.233723 2.402341 23 6 0 -5.660370 -0.748563 -1.155953 24 6 0 3.943024 -0.572129 0.491622 25 6 0 -2.836154 3.584629 -0.383352 26 6 0 5.139551 -0.645096 1.221771 27 6 0 3.982855 -0.109188 -0.832853 28 6 0 6.342447 -0.258799 0.652508 29 6 0 5.180371 0.278268 -1.413958 30 6 0 6.367817 0.206425 -0.671257 31 6 0 7.605539 0.603986 -1.263522 32 1 0 -1.531102 -2.008903 1.069143 33 1 0 -0.331259 1.063730 1.198456 34 1 0 -1.765298 0.383506 2.000843 35 1 0 -0.133749 -2.135229 -1.652116 36 1 0 -1.794005 -2.674807 -1.327447 37 1 0 -0.424507 -3.511281 -0.570408 38 1 0 -0.985364 1.225234 -1.278087 39 1 0 -2.686363 0.082975 -2.517838 40 1 0 -5.988726 -1.269235 0.918736 41 1 0 -5.088816 -0.202957 -3.151953 42 1 0 -3.686964 2.035984 2.224026 43 1 0 3.095115 -1.209373 3.239905 44 1 0 -2.900663 4.328065 -1.165763 45 1 0 5.137205 -1.017603 2.241123 46 1 0 3.057385 -0.055848 -1.396121 47 1 0 7.264097 -0.319576 1.222235 48 1 0 5.204013 0.638159 -2.437618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545739 4.266734 6.301749 0.000000 5 N 4.998343 3.467993 6.048780 2.944740 0.000000 6 N 2.562173 5.332698 8.687217 3.058258 4.820856 7 N 5.869872 4.596384 6.344622 2.787403 1.350834 8 N 7.094532 4.644057 5.845438 4.734593 2.188148 9 N 9.345256 12.817092 15.677161 9.421755 11.091954 10 C 3.815811 2.888053 5.669543 1.409145 2.451671 11 C 2.840293 3.105568 6.373360 2.395711 3.814237 12 C 3.593747 2.916355 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826787 14 C 3.952740 4.110526 6.391150 2.829551 4.997042 15 C 1.749197 4.155669 7.834750 2.983080 4.293728 16 C 5.234937 1.353564 3.594927 3.737805 3.330630 17 C 6.233198 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255107 9.944523 4.298703 5.638448 19 C 6.554624 2.338549 2.347869 4.869163 4.354365 20 C 7.394288 4.115347 2.358422 4.140083 4.557796 21 C 5.883932 3.515759 5.730082 4.167409 1.340777 22 C 1.712540 6.013662 10.143842 5.040271 5.810305 23 C 7.505852 3.595327 1.342716 4.996776 4.854570 24 C 3.975753 7.623689 11.078774 5.079777 6.603568 25 C 7.016609 5.125286 6.190746 3.986493 2.087546 26 C 4.702805 8.726243 12.394238 6.453822 7.752860 27 C 4.966829 8.027376 10.984630 4.782701 6.664427 28 C 6.077177 9.994713 13.481690 7.369960 8.774000 29 C 6.285542 9.388290 12.191878 5.953992 7.824963 30 C 6.759533 10.294766 13.392335 7.157881 8.808474 31 C 8.184087 11.681119 14.638914 8.382094 10.048508 32 H 2.797450 2.361093 6.092767 3.311147 4.052532 33 H 3.241723 3.883386 7.410436 2.565851 2.075255 34 H 3.293170 2.292695 6.379931 3.357240 2.058589 35 H 4.400685 4.958846 6.931884 2.533333 5.181088 36 H 4.822420 3.918322 5.456510 3.125511 5.120332 37 H 3.893457 4.632057 7.088367 3.854929 5.911120 38 H 5.145224 4.566425 6.340696 0.976644 2.465661 39 H 6.426912 4.495215 4.501535 2.331752 3.833087 40 H 6.972802 2.577337 2.611558 5.841825 5.044200 41 H 8.346996 5.199734 2.600997 4.762140 5.369351 42 H 5.780643 3.092721 5.749143 4.832917 2.128638 43 H 2.449416 6.824766 11.106479 6.073579 6.613243 44 H 7.958329 6.126000 6.627459 4.578679 3.128731 45 H 4.435366 8.713589 12.651217 6.959346 8.009002 46 H 4.893292 7.393069 10.047442 3.846432 5.986306 47 H 6.780829 10.862113 14.484281 8.413332 9.692266 48 H 7.109439 9.856216 12.292659 6.110802 8.123038 6 7 8 9 10 6 N 0.000000 7 N 5.116983 0.000000 8 N 6.985051 2.255330 0.000000 9 N 7.602954 10.708628 12.824605 0.000000 10 C 3.191126 2.945122 4.383065 10.307880 0.000000 11 C 2.483664 4.439019 5.825760 10.025287 1.556553 12 C 3.571674 2.419601 3.596770 10.384755 1.549791 13 C 4.631380 3.311417 4.125771 11.733304 1.531780 14 C 3.005305 5.365016 6.865202 10.069465 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501063 4.152137 4.297591 12.858766 2.570172 17 C 5.440752 3.592335 4.418359 12.084938 2.544919 18 C 1.375819 5.982482 7.793493 6.859210 4.382318 19 C 6.832181 5.042021 4.744566 14.146509 3.860738 20 C 6.783101 4.579556 4.853625 13.434256 3.840023 21 C 6.065253 2.199277 1.324105 12.360344 3.507251 22 C 2.314948 6.420900 7.942945 7.768044 4.753038 23 C 7.360783 5.196079 4.986782 14.384180 4.326845 24 C 2.448970 6.709136 8.678074 5.391745 5.484667 25 C 6.430844 1.323535 1.353612 11.832580 4.039360 26 C 3.734749 7.909698 9.798996 4.832230 6.781623 27 C 2.827971 6.495408 8.631528 4.832498 5.530247 28 C 4.870163 8.771604 10.742740 3.509812 7.876577 29 C 4.212081 7.515469 9.685295 3.509885 6.823812 30 C 5.063464 8.597910 10.693309 2.592093 7.897533 31 C 6.457865 9.732515 11.845284 1.163531 9.213756 32 H 3.327937 4.925423 5.933473 10.929981 2.141522 33 H 2.999043 2.717504 4.209075 9.417927 2.165549 34 H 4.022445 3.298834 3.917536 11.047860 2.202771 35 H 2.764325 5.292281 7.051371 9.268675 2.819045 36 H 4.039496 5.460165 6.747508 11.021504 2.763135 37 H 3.252194 6.374544 7.830123 10.137874 3.497058 38 H 3.752271 1.945368 4.033806 9.614923 1.929741 39 H 5.198975 3.496367 4.752025 11.357763 2.709138 40 H 7.576611 5.867037 5.273901 15.005178 4.724269 41 H 7.518786 5.168987 5.457144 13.820707 4.711580 42 H 6.402825 3.227060 2.154165 12.972686 3.908189 43 H 3.358825 7.255776 8.682407 7.738201 5.766141 44 H 7.142341 2.102566 2.149661 12.019737 4.873398 45 H 4.093846 8.330731 10.071627 5.636196 7.082021 46 H 2.452236 5.727677 7.916862 5.653465 4.738232 47 H 5.836953 9.732955 11.645736 3.491018 8.861987 48 H 4.845881 7.644068 9.863209 3.491092 7.148458 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060942 0.000000 15 C 1.502804 2.891949 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827970 4.486771 17 C 3.560774 3.635428 1.395885 3.611163 4.890498 18 C 3.665164 4.403782 5.861125 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851785 5.829125 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402001 5.991534 5.400929 22 C 3.912917 4.503588 6.154381 4.781119 2.437235 23 C 5.074266 5.062726 2.795203 5.183454 6.522002 24 C 4.924504 5.527327 6.982494 5.318023 3.578016 25 C 5.570223 3.465677 4.006423 6.469716 6.135867 26 C 6.153946 6.679938 8.288186 6.583050 4.722115 27 C 5.200568 5.762636 6.971122 5.365742 4.115717 28 C 7.344184 7.806672 9.382508 7.655694 5.970254 29 C 6.562175 7.034761 8.236544 6.632436 5.501236 30 C 7.522262 7.964065 9.362696 7.679829 6.298477 31 C 8.895427 9.286770 10.656462 8.982912 7.708679 32 H 1.094787 2.806605 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617946 34 H 2.745378 1.088794 2.861093 4.219336 3.076712 35 H 2.163940 4.187559 3.522356 1.090994 2.739771 36 H 2.169375 4.235452 2.686800 1.093194 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418202 2.703142 3.785984 3.728872 39 H 3.745765 3.881455 2.131143 3.614357 4.907270 40 H 5.161829 5.049957 3.426965 5.636668 6.479470 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969321 2.862406 3.711428 6.238334 5.568111 43 H 4.949667 5.363948 7.153192 5.830700 3.498211 44 H 6.419492 4.448424 4.798485 7.183212 6.978389 45 H 6.339649 6.866888 8.569951 6.883355 4.849165 46 H 4.546816 5.147823 6.111180 4.615908 3.708898 47 H 8.285539 8.718622 10.374654 8.627673 6.868263 48 H 7.027454 7.462342 8.476191 6.967847 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786129 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090584 6.840105 4.147088 4.710085 22 C 6.648420 7.243109 1.373371 8.011246 8.523769 23 C 2.370385 2.387640 8.613776 1.388702 1.387840 24 C 7.880785 7.709656 1.467740 9.232264 9.085485 25 C 4.602656 4.080858 7.279435 5.197964 4.728857 26 C 9.106530 9.076490 2.508205 10.473303 10.449348 27 C 8.053281 7.460677 2.478545 9.350384 8.835408 28 C 10.292853 10.057033 3.777479 11.649386 11.439940 29 C 9.369557 8.619362 3.758526 10.646399 9.979763 30 C 10.413994 9.856070 4.267157 11.731391 11.230697 31 C 11.753576 11.064912 5.695692 13.054041 12.426613 32 H 2.755106 3.856810 4.315359 3.989105 4.830079 33 H 4.123331 4.468718 3.612509 5.446813 5.718652 34 H 2.909211 4.161338 4.713280 4.189208 5.156161 35 H 4.551091 3.809518 4.075132 5.572791 4.968530 36 H 3.362494 2.986333 5.339819 4.149276 3.837068 37 H 4.553003 4.616685 4.323593 5.522056 5.572666 38 H 3.982395 2.866323 4.858345 5.029647 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347711 4.591185 7.109610 3.980423 5.090102 43 H 7.567211 8.278961 2.219678 8.921795 9.548359 44 H 5.483426 4.605830 7.994877 5.958154 5.140185 45 H 9.245726 9.484176 2.740928 10.617958 10.833670 46 H 7.274405 6.487876 2.665988 8.525314 7.850754 47 H 11.234234 11.094217 4.655315 12.600594 12.476498 48 H 9.696833 8.688770 4.628169 10.915104 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711882 8.834997 0.000000 24 C 7.859915 2.536360 9.745297 0.000000 25 C 2.089800 7.649698 5.229691 8.000092 0.000000 26 C 8.956150 3.029970 11.059049 1.403609 9.169452 27 C 7.982753 3.768182 9.669798 1.403615 7.768219 28 C 10.003117 4.411596 12.148169 2.425137 10.004582 29 C 9.138567 4.951273 10.892319 2.425993 8.732631 30 C 10.088195 5.212571 12.075770 2.799652 9.808579 31 C 11.323506 6.617431 13.335115 4.228214 10.894397 32 H 4.797787 4.233792 4.856992 5.688928 5.924568 33 H 3.247338 3.775201 6.101399 4.630890 3.889928 34 H 2.645799 4.497220 5.139896 5.981298 4.132591 35 H 6.304743 4.871476 5.719489 4.864049 6.452095 36 H 5.961836 5.803192 4.323032 6.375246 6.415445 37 H 6.876153 4.697796 5.948927 5.370461 7.496864 38 H 3.671176 5.579687 5.076069 5.536370 3.129333 39 H 4.554640 7.206481 3.375042 7.309910 4.103663 40 H 4.637368 8.530627 2.164082 9.965342 5.932465 41 H 5.520196 9.390010 2.146713 9.746080 5.204369 42 H 1.080769 6.922283 4.803364 8.247435 3.149698 43 H 7.584220 1.081200 9.807877 2.945859 8.443364 44 H 3.135141 8.478642 5.778255 8.578745 1.081214 45 H 9.135232 2.738685 11.322550 2.164548 9.573028 46 H 7.324652 4.028952 8.748531 2.148133 7.000899 47 H 10.886027 5.076698 13.148447 3.409854 10.946953 48 H 9.440821 5.892831 11.027261 3.411061 8.806020 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810351 6.134348 8.076461 7.512710 8.386274 33 H 5.731526 4.910553 6.825357 6.149775 7.007740 34 H 7.024380 6.427584 8.244154 7.740430 8.562653 35 H 6.187683 4.660737 7.125545 5.841366 6.979670 36 H 7.661099 6.340278 8.715455 7.574302 8.680288 37 H 6.510427 5.573863 7.606959 6.818131 7.743847 38 H 6.874737 5.163537 7.721811 6.239511 7.448187 39 H 8.704004 6.881466 9.575349 7.946206 9.241389 40 H 11.149884 10.190496 12.375366 11.514554 12.545509 41 H 11.133034 9.363880 12.047855 10.426333 11.729275 42 H 9.279012 8.530674 10.407919 9.744441 10.622079 43 H 2.927625 4.311130 4.259504 5.312232 5.292659 44 H 9.750778 8.196515 10.477619 9.042431 10.155647 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322588 3.301125 0.000000 34 H 9.925587 2.578087 1.778482 0.000000 35 H 8.218935 3.061666 4.289302 4.727587 0.000000 36 H 9.955199 2.501237 4.743044 4.520134 1.775669 37 H 9.049722 2.483912 4.905946 4.855761 1.774302 38 H 8.613349 4.033232 2.566554 3.473929 3.486812 39 H 10.381137 4.310106 4.507686 4.621380 3.490808 40 H 13.895152 4.521078 6.126002 4.662601 6.452904 41 H 12.859393 5.808307 6.570001 6.159629 5.525928 42 H 11.905218 4.726797 3.641130 2.544267 6.711843 43 H 6.626692 5.172364 4.590703 5.262714 5.934193 44 H 11.147134 6.857672 4.779879 5.184206 7.047447 45 H 4.583094 6.842699 5.943333 7.047367 6.647507 46 H 4.597680 5.562928 4.412278 5.915291 3.817420 47 H 2.673675 8.957276 7.720333 9.090133 8.141659 48 H 2.673386 8.041523 6.636368 8.266564 6.066333 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671954 2.394814 0.000000 40 H 4.961518 6.181007 6.006832 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501128 4.303173 42 H 6.195790 7.016027 4.496749 5.225009 4.233954 43 H 6.849212 5.674946 6.556666 8.261190 9.375905 44 H 7.091618 8.242641 3.648088 4.460361 6.723915 45 H 7.970112 6.712360 7.409521 9.223188 11.207068 46 H 5.513587 4.974474 4.242514 5.853901 9.416103 47 H 9.700371 8.515584 8.757377 10.637755 13.290270 48 H 7.821795 7.237718 6.324363 7.910290 11.839792 41 42 43 44 45 41 H 0.000000 42 H 5.989926 0.000000 43 H 10.432903 7.586893 0.000000 44 H 5.409541 4.166842 9.274830 0.000000 45 H 11.589669 9.337593 2.281331 10.236716 0.000000 46 H 8.334578 7.935205 4.777529 7.400682 4.298856 47 H 13.105021 11.246243 4.716263 11.429148 2.459480 48 H 10.351816 10.135794 6.332068 8.995487 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628063 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932747872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390151238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001211 -0.000001734 -0.000001538 2 9 0.000000807 -0.000001206 0.000000987 3 9 -0.000000686 0.000000876 0.000002670 4 8 -0.000000467 0.000000726 0.000000533 5 7 0.000000336 -0.000000742 0.000002504 6 7 0.000000002 -0.000000126 -0.000001400 7 7 -0.000000089 0.000000276 0.000002645 8 7 0.000000466 -0.000000457 0.000004064 9 7 -0.000000843 0.000001208 -0.000003372 10 6 -0.000000029 -0.000000014 0.000000630 11 6 0.000000208 -0.000000147 -0.000000585 12 6 0.000000594 -0.000000761 0.000001191 13 6 -0.000000251 0.000000275 0.000001102 14 6 -0.000000372 0.000000531 -0.000001275 15 6 0.000000417 -0.000000655 -0.000001018 16 6 0.000000174 -0.000000373 0.000001393 17 6 -0.000000816 0.000001099 0.000001469 18 6 0.000000496 -0.000000810 -0.000001875 19 6 0.000000168 -0.000000173 0.000001893 20 6 -0.000001020 0.000001334 0.000001998 21 6 0.000000561 -0.000000849 0.000003029 22 6 0.000001112 -0.000001536 -0.000001763 23 6 -0.000000496 0.000000709 0.000002154 24 6 0.000000312 -0.000000271 -0.000002191 25 6 -0.000000537 0.000000292 0.000003680 26 6 0.000000757 -0.000000750 -0.000002747 27 6 -0.000000332 0.000000650 -0.000002091 28 6 0.000000291 -0.000000379 -0.000003156 29 6 -0.000000562 0.000000956 -0.000002116 30 6 -0.000000297 0.000000520 -0.000002862 31 6 -0.000000715 0.000000849 -0.000003038 32 1 0.000000559 -0.000000720 -0.000000582 33 1 0.000000555 -0.000000792 0.000000895 34 1 0.000000921 -0.000001349 0.000001068 35 1 -0.000000739 0.000001064 -0.000001309 36 1 -0.000000566 0.000000837 -0.000000877 37 1 -0.000000228 0.000000369 -0.000002077 38 1 -0.000000624 0.000000822 0.000001304 39 1 -0.000001149 0.000001606 0.000001339 40 1 0.000000448 -0.000000678 0.000001990 41 1 -0.000001464 0.000002000 0.000002244 42 1 0.000001052 -0.000001476 0.000003039 43 1 0.000001567 -0.000002082 -0.000002191 44 1 -0.000000556 0.000000704 0.000004222 45 1 0.000001063 -0.000001464 -0.000003027 46 1 -0.000000648 0.000000955 -0.000001427 47 1 0.000000571 -0.000000777 -0.000003560 48 1 -0.000001162 0.000001659 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000045 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 1.14D-11 DEPred=-5.78D-12 R=-1.97D+00 Trust test=-1.97D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.25051457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.85307 -0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 0.00000 0.00000 -0.00000 -0.00000 1.34133 D8 3.00613 -0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01168 0.00000 0.00000 0.00000 0.00000 -1.01167 D11 1.06825 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0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.836583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633124 2.627140 2 9 0 -3.562615 -1.017880 1.751505 3 9 0 -6.953658 -0.906180 -1.480694 4 8 0 -0.769905 0.275547 -1.203635 5 7 0 -2.138740 1.986180 0.763984 6 7 0 1.556313 -1.068446 0.257638 7 7 0 -1.855251 2.696681 -0.349378 8 7 0 -3.726373 3.486137 0.631527 9 7 0 8.613565 0.928114 -1.745826 10 6 0 -1.497813 -0.216168 -0.101792 11 6 0 -0.873094 -1.582566 0.305073 12 6 0 -1.381771 0.793728 1.068035 13 6 0 -2.971744 -0.418645 -0.466323 14 6 0 -0.802280 -2.536253 -0.888863 15 6 0 0.489296 -1.406004 0.914284 16 6 0 -3.934333 -0.803305 0.467792 17 6 0 -3.417792 -0.208305 -1.772192 18 6 0 2.655889 -0.964238 1.077974 19 6 0 -5.274496 -0.973792 0.158921 20 6 0 -4.752360 -0.368216 -2.134176 21 6 0 -3.260865 2.458885 1.325292 22 6 0 2.411825 -1.233731 2.402344 23 6 0 -5.660374 -0.748566 -1.155942 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836138 3.584628 -0.383384 26 6 0 5.139556 -0.645157 1.221753 27 6 0 3.982840 -0.109118 -0.832826 28 6 0 6.342451 -0.258852 0.652493 29 6 0 5.180354 0.278347 -1.413928 30 6 0 6.367809 0.206443 -0.671247 31 6 0 7.605530 0.604014 -1.263509 32 1 0 -1.531105 -2.008902 1.069153 33 1 0 -0.331251 1.063729 1.198439 34 1 0 -1.765292 0.383517 2.000832 35 1 0 -0.133751 -2.135253 -1.652104 36 1 0 -1.794009 -2.674823 -1.327433 37 1 0 -0.424515 -3.511295 -0.570386 38 1 0 -0.985363 1.225213 -1.278106 39 1 0 -2.686367 0.082949 -2.517842 40 1 0 -5.988726 -1.269219 0.918753 41 1 0 -5.088824 -0.202981 -3.151949 42 1 0 -3.686943 2.036013 2.224013 43 1 0 3.095118 -1.209378 3.239906 44 1 0 -2.900646 4.328057 -1.165801 45 1 0 5.137218 -1.017723 2.241083 46 1 0 3.057363 -0.055732 -1.396079 47 1 0 7.264108 -0.319677 1.222202 48 1 0 5.203988 0.638293 -2.437569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545748 4.266736 6.301749 0.000000 5 N 4.998355 3.467996 6.048781 2.944741 0.000000 6 N 2.562173 5.332693 8.687216 3.058254 4.820844 7 N 5.869886 4.596386 6.344623 2.787404 1.350834 8 N 7.094544 4.644065 5.845451 4.734597 2.188148 9 N 9.345253 12.817081 15.677160 9.421747 11.091921 10 C 3.815817 2.888054 5.669544 1.409145 2.451671 11 C 2.840293 3.105569 6.373360 2.395711 3.814237 12 C 3.593758 2.916356 6.358587 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423557 2.826788 14 C 3.952734 4.110529 6.391155 2.829549 4.997042 15 C 1.749196 4.155667 7.834750 2.983083 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330632 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255103 9.944523 4.298705 5.638442 19 C 6.554624 2.338548 2.347869 4.869163 4.354366 20 C 7.394291 4.115347 2.358422 4.140083 4.557798 21 C 5.883943 3.515766 5.730091 4.167412 1.340777 22 C 1.712541 6.013661 10.143843 5.040278 5.810309 23 C 7.505853 3.595327 1.342717 4.996776 4.854571 24 C 3.975753 7.623683 11.078774 5.079776 6.603554 25 C 7.016622 5.125290 6.190752 3.986496 2.087547 26 C 4.702805 8.726245 12.394240 6.453831 7.752876 27 C 4.966828 8.027360 10.984627 4.782682 6.664370 28 C 6.077176 9.994712 13.481692 7.369966 8.774007 29 C 6.285540 9.388274 12.191875 5.953975 7.824905 30 C 6.759531 10.294757 13.392334 7.157875 8.808447 31 C 8.184085 11.681109 14.638914 8.382087 10.048478 32 H 2.797449 2.361093 6.092765 3.311147 4.052533 33 H 3.241736 3.883387 7.410436 2.565854 2.075255 34 H 3.293181 2.292695 6.379928 3.357240 2.058588 35 H 4.400680 4.958849 6.931892 2.533332 5.181088 36 H 4.822415 3.918327 5.456516 3.125507 5.120333 37 H 3.893446 4.632059 7.088370 3.854928 5.911120 38 H 5.145235 4.566425 6.340696 0.976645 2.465661 39 H 6.426916 4.495215 4.501535 2.331751 3.833088 40 H 6.972800 2.577337 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762140 5.369353 42 H 5.780653 3.092731 5.749155 4.832920 2.128638 43 H 2.449418 6.824765 11.106479 6.073587 6.613248 44 H 7.958343 6.126004 6.627466 4.578682 3.128731 45 H 4.435367 8.713598 12.651219 6.959363 8.009047 46 H 4.893290 7.393045 10.047435 3.846396 5.986214 47 H 6.780830 10.862117 14.484285 8.413344 9.692291 48 H 7.109436 9.856195 12.292654 6.110775 8.122955 6 7 8 9 10 6 N 0.000000 7 N 5.116973 0.000000 8 N 6.985040 2.255330 0.000000 9 N 7.602955 10.708595 12.824561 0.000000 10 C 3.191121 2.945123 4.383069 10.307871 0.000000 11 C 2.483664 4.439019 5.825764 10.025288 1.556553 12 C 3.571662 2.419602 3.596771 10.384730 1.549791 13 C 4.631377 3.311418 4.125780 11.733297 1.531780 14 C 3.005309 5.365016 6.865209 10.069476 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529175 16 C 5.501060 4.152138 4.297600 12.858758 2.570172 17 C 5.440751 3.592336 4.418370 12.084936 2.544919 18 C 1.375819 5.982478 7.793486 6.859209 4.382317 19 C 6.832178 5.042021 4.744577 14.146503 3.860738 20 C 6.783100 4.579557 4.853638 13.434256 3.840023 21 C 6.065241 2.199277 1.324105 12.360304 3.507254 22 C 2.314948 6.420907 7.942948 7.768041 4.753042 23 C 7.360781 5.196079 4.986795 14.384177 4.326846 24 C 2.448970 6.709124 8.678057 5.391744 5.484662 25 C 6.430834 1.323535 1.353611 11.832540 4.039363 26 C 3.734746 7.909719 9.799013 4.832229 6.781628 27 C 2.827977 6.495347 8.631463 4.832497 5.530229 28 C 4.870161 8.771615 10.742746 3.509812 7.876580 29 C 4.212085 7.515407 9.685226 3.509884 6.823794 30 C 5.063464 8.597884 10.693275 2.592093 7.897525 31 C 6.457866 9.732485 11.845244 1.163531 9.213747 32 H 3.327937 4.925424 5.933478 10.929981 2.141521 33 H 2.999028 2.717507 4.209074 9.417899 2.165549 34 H 4.022434 3.298834 3.917536 11.047837 2.202770 35 H 2.764328 5.292281 7.051378 9.268686 2.819046 36 H 4.039499 5.460164 6.747517 11.021515 2.763134 37 H 3.252201 6.374544 7.830129 10.137894 3.497058 38 H 3.752265 1.945369 4.033809 9.614907 1.929741 39 H 5.198974 3.496368 4.752034 11.357763 2.709138 40 H 7.576608 5.867038 5.273912 15.005171 4.724270 41 H 7.518787 5.168988 5.457156 13.820710 4.711580 42 H 6.402814 3.227060 2.154164 12.972646 3.908193 43 H 3.358825 7.255784 8.682410 7.738195 5.766145 44 H 7.142331 2.102566 2.149661 12.019696 4.873401 45 H 4.093838 8.330781 10.071677 5.636196 7.082034 46 H 2.452247 5.727577 7.916760 5.653464 4.738201 47 H 5.836949 9.732985 11.645763 3.491018 8.861995 48 H 4.845888 7.643975 9.863109 3.491091 7.148433 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060945 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070241 1.395389 3.827974 4.486770 17 C 3.560774 3.635429 1.395885 3.611166 4.890499 18 C 3.665163 4.403776 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740601 4.792196 2.440261 4.674862 6.151836 21 C 4.803710 2.523871 3.402008 5.991539 5.400927 22 C 3.912917 4.503592 6.154383 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183458 6.522002 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570225 3.465678 4.006428 6.469720 6.135868 26 C 6.153942 6.679950 8.288190 6.583036 4.722112 27 C 5.200573 5.762591 6.971110 5.365771 4.115720 28 C 7.344182 7.806677 9.382511 7.655685 5.970252 29 C 6.562179 7.034718 8.236532 6.632464 5.501239 30 C 7.522263 7.964045 9.362691 7.679838 6.298477 31 C 8.895428 9.286747 10.656456 8.982922 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114117 33 H 2.845096 1.092474 3.455585 4.187907 2.617943 34 H 2.745377 1.088793 2.861091 4.219335 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225319 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881455 2.131142 3.614357 4.907271 40 H 5.161830 5.049957 3.426965 5.636673 6.479468 41 H 5.623757 5.704730 3.426533 5.379608 7.006922 42 H 4.969325 2.862407 3.711437 6.238341 5.568110 43 H 4.949668 5.363953 7.153195 5.830698 3.498211 44 H 6.419494 4.448425 4.798490 7.183216 6.978390 45 H 6.339640 6.866922 8.569960 6.883322 4.849158 46 H 4.546826 5.147752 6.111160 4.615961 3.708905 47 H 8.285534 8.718639 10.374661 8.627655 6.868260 48 H 7.027462 7.462281 8.476174 6.967889 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751628 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439585 4.090592 6.840097 4.147096 4.710094 22 C 6.648420 7.243113 1.373371 8.011245 8.523772 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709656 1.467740 9.232261 9.085486 25 C 4.602661 4.080864 7.279431 5.197969 4.728864 26 C 9.106533 9.076495 2.508205 10.473305 10.449353 27 C 8.053269 7.460670 2.478545 9.350374 8.835404 28 C 10.292853 10.057037 3.777478 11.649387 11.439944 29 C 9.369545 8.619356 3.758526 10.646390 9.979760 30 C 10.413988 9.856069 4.267156 11.731386 11.230698 31 C 11.753569 11.064910 5.695692 13.054036 12.426614 32 H 2.755105 3.856809 4.315358 3.989104 4.830078 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909209 4.161337 4.713274 4.189206 5.156159 35 H 4.551095 3.809524 4.075131 5.572797 4.968537 36 H 3.362499 2.986334 5.339819 4.149283 3.837071 37 H 4.553005 4.616686 4.323595 5.522059 5.572669 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347721 4.591194 7.109601 3.980435 5.090112 43 H 7.567212 8.278965 2.219677 8.921794 9.548363 44 H 5.483430 4.605837 7.994873 5.958159 5.140192 45 H 9.245733 9.484183 2.740927 10.617963 10.833675 46 H 7.274386 6.487863 2.665989 8.525300 7.850746 47 H 11.234239 11.094224 4.655314 12.600597 12.476504 48 H 9.696816 8.688760 4.628170 10.915091 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711891 8.834998 0.000000 24 C 7.859899 2.536360 9.745296 0.000000 25 C 2.089800 7.649705 5.229697 8.000078 0.000000 26 C 8.956164 3.029972 11.059052 1.403609 9.169473 27 C 7.982693 3.768178 9.669792 1.403615 7.768154 28 C 10.003121 4.411597 12.148171 2.425137 10.004592 29 C 9.138505 4.951269 10.892314 2.425992 8.732564 30 C 10.088163 5.212569 12.075768 2.799652 9.808550 31 C 11.323470 6.617428 13.335114 4.228213 10.894361 32 H 4.797791 4.233791 4.856990 5.688928 5.924571 33 H 3.247336 3.775206 6.101400 4.630875 3.889930 34 H 2.645798 4.497222 5.139894 5.981286 4.132591 35 H 6.304747 4.871473 5.719496 4.864052 6.452099 36 H 5.961843 5.803190 4.323038 6.375249 6.415449 37 H 6.876157 4.697791 5.948930 5.370469 7.496868 38 H 3.671177 5.579696 5.076068 5.536366 3.129335 39 H 4.554647 7.206486 3.375042 7.309911 4.103669 40 H 4.637376 8.530625 2.164082 9.965338 5.932470 41 H 5.520204 9.390013 2.146713 9.746082 5.204376 42 H 1.080769 6.922283 4.803375 8.247418 3.149698 43 H 7.584222 1.081200 9.807878 2.945857 8.443371 44 H 3.135141 8.478649 5.778262 8.578731 1.081214 45 H 9.135277 2.738692 11.322554 2.164547 9.573081 46 H 7.324559 4.028947 8.748522 2.148134 7.000795 47 H 10.886051 5.076700 13.148451 3.409854 10.946985 48 H 9.440732 5.892826 11.027253 3.411061 8.805918 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810346 6.134353 8.076457 7.512715 8.386274 33 H 5.731541 4.910498 6.825362 6.149722 7.007715 34 H 7.024390 6.427544 8.244158 7.740391 8.562634 35 H 6.187666 4.660768 7.125535 5.841396 6.979679 36 H 7.661085 6.340304 8.715446 7.574327 8.680297 37 H 6.510407 5.573909 7.606947 6.818175 7.743863 38 H 6.874752 5.163502 7.721821 6.239477 7.448175 39 H 8.704010 6.881460 9.575354 7.946201 9.241389 40 H 11.149885 10.190486 12.375365 11.514544 12.545503 41 H 11.133039 9.363879 12.047861 10.426333 11.729278 42 H 9.279024 8.530617 10.407921 9.744381 10.622048 43 H 2.927630 4.311122 4.259505 5.312223 5.292654 44 H 9.750801 8.196449 10.477631 9.042360 10.155616 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322560 3.301125 0.000000 34 H 9.925565 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289299 4.727586 0.000000 36 H 9.955209 2.501238 4.743043 4.520134 1.775669 37 H 9.049740 2.483911 4.905944 4.855760 1.774303 38 H 8.613335 4.033232 2.566557 3.473929 3.486811 39 H 10.381137 4.310104 4.507687 4.621378 3.490812 40 H 13.895145 4.521077 6.126002 4.662599 6.452910 41 H 12.859396 5.808305 6.570002 6.159627 5.525935 42 H 11.905182 4.726804 3.641127 2.544268 6.711849 43 H 6.626685 5.172364 4.590709 5.262718 5.934189 44 H 11.147097 6.857675 4.779880 5.184206 7.047451 45 H 4.583095 6.842689 5.943375 7.047399 6.647473 46 H 4.597680 5.562938 4.412189 5.915229 3.817482 47 H 2.673675 8.957270 7.720354 9.090149 8.141639 48 H 2.673386 8.041531 6.636295 8.266509 6.066381 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133477 4.671954 2.394813 0.000000 40 H 4.961525 6.181010 6.006832 4.954202 0.000000 41 H 4.504961 6.274169 4.731746 2.501129 4.303173 42 H 6.195800 7.016034 4.496751 5.225017 4.233966 43 H 6.849209 5.674941 6.556675 8.261195 9.375903 44 H 7.091622 8.242644 3.648090 4.460367 6.723920 45 H 7.970081 6.712312 7.409552 9.223195 11.207071 46 H 5.513634 4.974551 4.242448 5.853889 9.416088 47 H 9.700353 8.515558 8.757397 10.637763 13.290272 48 H 7.821835 7.237783 6.324309 7.910282 11.839778 41 42 43 44 45 41 H 0.000000 42 H 5.989936 0.000000 43 H 10.432907 7.586893 0.000000 44 H 5.409548 4.166841 9.274838 0.000000 45 H 11.589674 9.337634 2.281349 10.236771 0.000000 46 H 8.334574 7.935119 4.777518 7.400574 4.298857 47 H 13.105028 11.246263 4.716268 11.429183 2.459481 48 H 10.351815 10.135710 6.332057 8.995379 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1932871868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390275447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2432 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001347 -0.000001726 -0.000001238 2 9 0.000000929 -0.000001179 0.000001076 3 9 -0.000000623 0.000000902 0.000002679 4 8 -0.000000629 0.000000853 0.000000691 5 7 0.000000279 -0.000000312 0.000002159 6 7 0.000000226 -0.000000235 -0.000001434 7 7 -0.000000214 0.000000116 0.000002603 8 7 0.000000026 -0.000000590 0.000004081 9 7 -0.000000759 0.000001222 -0.000003381 10 6 -0.000000091 0.000000105 0.000000476 11 6 0.000000114 -0.000000251 -0.000000595 12 6 0.000000361 -0.000000785 0.000001149 13 6 -0.000000171 0.000000257 0.000001300 14 6 -0.000000362 0.000000634 -0.000001258 15 6 0.000000489 -0.000000563 -0.000001292 16 6 0.000000326 -0.000000333 0.000001163 17 6 -0.000000809 0.000001115 0.000001518 18 6 0.000000629 -0.000000554 -0.000001776 19 6 -0.000000007 -0.000000168 0.000001751 20 6 -0.000000927 0.000001339 0.000001988 21 6 0.000000619 -0.000000872 0.000003313 22 6 0.000001132 -0.000001598 -0.000002042 23 6 -0.000000598 0.000000637 0.000002252 24 6 0.000000159 -0.000000335 -0.000002191 25 6 0.000000214 0.000000101 0.000003701 26 6 0.000000373 -0.000000787 -0.000002847 27 6 -0.000000393 0.000000481 -0.000001626 28 6 0.000000390 -0.000000313 -0.000003176 29 6 -0.000000639 0.000000975 -0.000002288 30 6 -0.000000311 0.000000446 -0.000002706 31 6 -0.000000559 0.000000912 -0.000003162 32 1 0.000000464 -0.000000750 -0.000000559 33 1 0.000000575 -0.000000812 0.000000848 34 1 0.000000967 -0.000001318 0.000001154 35 1 -0.000000759 0.000001042 -0.000001291 36 1 -0.000000603 0.000000829 -0.000000908 37 1 -0.000000202 0.000000320 -0.000002071 38 1 -0.000000566 0.000000795 0.000001261 39 1 -0.000001191 0.000001617 0.000001303 40 1 0.000000458 -0.000000672 0.000001967 41 1 -0.000001439 0.000001997 0.000002292 42 1 0.000001025 -0.000001568 0.000003118 43 1 0.000001474 -0.000002123 -0.000002208 44 1 -0.000000596 0.000000731 0.000004206 45 1 0.000001067 -0.000001394 -0.000003022 46 1 -0.000000663 0.000000913 -0.000001442 47 1 0.000000570 -0.000000716 -0.000003585 48 1 -0.000001100 0.000001615 -0.000001951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004206 RMS 0.000001456 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 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= -1.82D-11 DEPred=-1.84D-11 R= 9.90D-01 Trust test= 9.90D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.40345354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.416045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633116 2.627136 2 9 0 -3.562616 -1.017892 1.751498 3 9 0 -6.953653 -0.906177 -1.480707 4 8 0 -0.769904 0.275564 -1.203625 5 7 0 -2.138749 1.986177 0.764003 6 7 0 1.556316 -1.068446 0.257633 7 7 0 -1.855259 2.696687 -0.349352 8 7 0 -3.726392 3.486122 0.631549 9 7 0 8.613574 0.928084 -1.745837 10 6 0 -1.497814 -0.216162 -0.101788 11 6 0 -0.873092 -1.582562 0.305068 12 6 0 -1.381776 0.793725 1.068047 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802277 -2.536241 -0.888875 15 6 0 0.489298 -1.406002 0.914279 16 6 0 -3.934333 -0.803308 0.467786 17 6 0 -3.417789 -0.208290 -1.772192 18 6 0 2.655890 -0.964234 1.077971 19 6 0 -5.274495 -0.973797 0.158911 20 6 0 -4.752356 -0.368201 -2.134181 21 6 0 -3.260880 2.458870 1.325310 22 6 0 2.411824 -1.233724 2.402341 23 6 0 -5.660371 -0.748562 -1.155951 24 6 0 3.943023 -0.572129 0.491623 25 6 0 -2.836151 3.584627 -0.383357 26 6 0 5.139551 -0.645104 1.221769 27 6 0 3.982853 -0.109178 -0.832849 28 6 0 6.342446 -0.258806 0.652506 29 6 0 5.180368 0.278279 -1.413954 30 6 0 6.367815 0.206428 -0.671255 31 6 0 7.605537 0.603991 -1.263519 32 1 0 -1.531103 -2.008904 1.069144 33 1 0 -0.331257 1.063729 1.198452 34 1 0 -1.765295 0.383507 2.000841 35 1 0 -0.133750 -2.135234 -1.652114 36 1 0 -1.794006 -2.674810 -1.327446 37 1 0 -0.424509 -3.511284 -0.570405 38 1 0 -0.985363 1.225230 -1.278090 39 1 0 -2.686364 0.082972 -2.517839 40 1 0 -5.988726 -1.269231 0.918739 41 1 0 -5.088818 -0.202959 -3.151952 42 1 0 -3.686959 2.035988 2.224025 43 1 0 3.095115 -1.209372 3.239905 44 1 0 -2.900661 4.328061 -1.165769 45 1 0 5.137206 -1.017619 2.241117 46 1 0 3.057382 -0.055832 -1.396115 47 1 0 7.264098 -0.319589 1.222231 48 1 0 5.204009 0.638179 -2.437610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545739 4.266734 6.301749 0.000000 5 N 4.998343 3.467992 6.048780 2.944740 0.000000 6 N 2.562173 5.332696 8.687216 3.058257 4.820854 7 N 5.869873 4.596383 6.344621 2.787403 1.350834 8 N 7.094532 4.644056 5.845437 4.734593 2.188148 9 N 9.345255 12.817089 15.677160 9.421753 11.091948 10 C 3.815811 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593747 2.916354 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423556 2.826786 14 C 3.952739 4.110526 6.391150 2.829551 4.997042 15 C 1.749197 4.155667 7.834750 2.983080 4.293727 16 C 5.234936 1.353564 3.594927 3.737805 3.330630 17 C 6.233198 3.618400 3.615846 2.751123 3.589417 18 C 2.536747 6.255105 9.944523 4.298703 5.638446 19 C 6.554623 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140083 4.557796 21 C 5.883931 3.515758 5.730082 4.167409 1.340777 22 C 1.712540 6.013660 10.143841 5.040271 5.810303 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623687 11.078773 5.079776 6.603564 25 C 7.016609 5.125284 6.190745 3.986492 2.087547 26 C 4.702805 8.726241 12.394237 6.453822 7.752860 27 C 4.966829 8.027372 10.984629 4.782697 6.664417 28 C 6.077176 9.994711 13.481689 7.369959 8.773999 29 C 6.285542 9.388286 12.191877 5.953989 7.824953 30 C 6.759533 10.294763 13.392334 7.157879 8.808468 31 C 8.184087 11.681116 14.638913 8.382091 10.048502 32 H 2.797450 2.361092 6.092766 3.311147 4.052531 33 H 3.241724 3.883386 7.410436 2.565851 2.075255 34 H 3.293169 2.292695 6.379931 3.357240 2.058589 35 H 4.400685 4.958846 6.931885 2.533334 5.181088 36 H 4.822419 3.918322 5.456511 3.125511 5.120332 37 H 3.893455 4.632057 7.088367 3.854929 5.911120 38 H 5.145224 4.566424 6.340697 0.976644 2.465661 39 H 6.426913 4.495215 4.501535 2.331752 3.833087 40 H 6.972800 2.577338 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762141 5.369351 42 H 5.780642 3.092721 5.749144 4.832917 2.128638 43 H 2.449416 6.824763 11.106477 6.073579 6.613240 44 H 7.958330 6.125998 6.627457 4.578678 3.128730 45 H 4.435366 8.713589 12.651216 6.959347 8.009006 46 H 4.893292 7.393064 10.047440 3.846425 5.986291 47 H 6.780829 10.862112 14.484281 8.413332 9.692267 48 H 7.109438 9.856212 12.292658 6.110798 8.123025 6 7 8 9 10 6 N 0.000000 7 N 5.116981 0.000000 8 N 6.985049 2.255330 0.000000 9 N 7.602954 10.708622 12.824597 0.000000 10 C 3.191125 2.945121 4.383064 10.307878 0.000000 11 C 2.483664 4.439018 5.825759 10.025287 1.556553 12 C 3.571671 2.419601 3.596770 10.384749 1.549791 13 C 4.631380 3.311415 4.125770 11.733302 1.531780 14 C 3.005306 5.365015 6.865202 10.069467 2.546772 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501062 4.152135 4.297589 12.858764 2.570171 17 C 5.440751 3.592334 4.418358 12.084938 2.544919 18 C 1.375819 5.982480 7.793491 6.859209 4.382317 19 C 6.832180 5.042020 4.744565 14.146507 3.860738 20 C 6.783100 4.579554 4.853624 13.434256 3.840023 21 C 6.065251 2.199277 1.324105 12.360336 3.507251 22 C 2.314948 6.420899 7.942943 7.768043 4.753038 23 C 7.360782 5.196077 4.986781 14.384179 4.326845 24 C 2.448970 6.709133 8.678070 5.391745 5.484665 25 C 6.430842 1.323535 1.353612 11.832573 4.039360 26 C 3.734749 7.909700 9.798996 4.832229 6.781623 27 C 2.827972 6.495398 8.631518 4.832498 5.530244 28 C 4.870163 8.771604 10.742739 3.509812 7.876577 29 C 4.212081 7.515459 9.685284 3.509885 6.823809 30 C 5.063464 8.597904 10.693302 2.592093 7.897531 31 C 6.457865 9.732509 11.845276 1.163531 9.213754 32 H 3.327937 4.925423 5.933472 10.929981 2.141521 33 H 2.999040 2.717505 4.209075 9.417921 2.165549 34 H 4.022442 3.298834 3.917536 11.047854 2.202771 35 H 2.764326 5.292281 7.051372 9.268677 2.819046 36 H 4.039497 5.460164 6.747507 11.021507 2.763135 37 H 3.252195 6.374544 7.830123 10.137878 3.497058 38 H 3.752270 1.945368 4.033806 9.614919 1.929741 39 H 5.198975 3.496365 4.752024 11.357763 2.709138 40 H 7.576610 5.867036 5.273900 15.005176 4.724269 41 H 7.518786 5.168986 5.457143 13.820707 4.711580 42 H 6.402822 3.227060 2.154165 12.972677 3.908189 43 H 3.358825 7.255774 8.682404 7.738200 5.766140 44 H 7.142339 2.102566 2.149662 12.019730 4.873397 45 H 4.093845 8.330736 10.071632 5.636195 7.082022 46 H 2.452238 5.727662 7.916846 5.653465 4.738227 47 H 5.836952 9.732957 11.645738 3.491017 8.861987 48 H 4.845882 7.644053 9.863194 3.491092 7.148454 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486770 17 C 3.560774 3.635428 1.395885 3.611164 4.890498 18 C 3.665164 4.403779 5.861124 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829125 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803707 2.523871 3.402001 5.991534 5.400928 22 C 3.912917 4.503587 6.154380 4.781119 2.437235 23 C 5.074265 5.062726 2.795203 5.183455 6.522002 24 C 4.924504 5.527324 6.982493 5.318024 3.578016 25 C 5.570222 3.465677 4.006421 6.469716 6.135866 26 C 6.153945 6.679937 8.288186 6.583049 4.722115 27 C 5.200568 5.762628 6.971119 5.365747 4.115717 28 C 7.344184 7.806671 9.382508 7.655693 5.970254 29 C 6.562175 7.034753 8.236541 6.632441 5.501237 30 C 7.522262 7.964060 9.362695 7.679831 6.298477 31 C 8.895427 9.286765 10.656460 8.982914 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088794 2.861094 4.219336 3.076711 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703142 3.785984 3.728872 39 H 3.745765 3.881455 2.131143 3.614358 4.907271 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969320 2.862406 3.711428 6.238334 5.568110 43 H 4.949667 5.363946 7.153192 5.830701 3.498211 44 H 6.419491 4.448424 4.798483 7.183212 6.978388 45 H 6.339648 6.866891 8.569951 6.883351 4.849164 46 H 4.546818 5.147812 6.111177 4.615916 3.708899 47 H 8.285538 8.718622 10.374655 8.627671 6.868263 48 H 7.027456 7.462332 8.476188 6.967854 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090584 6.840102 4.147088 4.710085 22 C 6.648418 7.243109 1.373371 8.011245 8.523768 23 C 2.370385 2.387640 8.613775 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232262 9.085485 25 C 4.602654 4.080856 7.279433 5.197962 4.728856 26 C 9.106530 9.076490 2.508205 10.473302 10.449349 27 C 8.053278 7.460676 2.478545 9.350382 8.835407 28 C 10.292852 10.057033 3.777479 11.649385 11.439940 29 C 9.369554 8.619361 3.758526 10.646397 9.979763 30 C 10.413992 9.856069 4.267157 11.731389 11.230697 31 C 11.753574 11.064911 5.695692 13.054039 12.426613 32 H 2.755105 3.856810 4.315359 3.989104 4.830079 33 H 4.123331 4.468718 3.612506 5.446812 5.718652 34 H 2.909212 4.161339 4.713277 4.189209 5.156162 35 H 4.551091 3.809520 4.075132 5.572791 4.968532 36 H 3.362495 2.986334 5.339820 4.149277 3.837069 37 H 4.553003 4.616685 4.323594 5.522056 5.572667 38 H 3.982395 2.866324 4.858344 5.029647 4.178773 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347711 4.591185 7.109607 3.980424 5.090103 43 H 7.567210 8.278961 2.219678 8.921793 9.548359 44 H 5.483424 4.605828 7.994875 5.958152 5.140182 45 H 9.245726 9.484177 2.740928 10.617958 10.833670 46 H 7.274402 6.487874 2.665988 8.525311 7.850752 47 H 11.234234 11.094217 4.655314 12.600593 12.476498 48 H 9.696830 8.688768 4.628169 10.915101 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711882 8.834996 0.000000 24 C 7.859911 2.536360 9.745296 0.000000 25 C 2.089800 7.649697 5.229689 8.000088 0.000000 26 C 8.956149 3.029970 11.059049 1.403609 9.169454 27 C 7.982743 3.768181 9.669797 1.403615 7.768208 28 C 10.003115 4.411596 12.148169 2.425137 10.004581 29 C 9.138556 4.951272 10.892318 2.425992 8.732620 30 C 10.088188 5.212571 12.075769 2.799652 9.808574 31 C 11.323499 6.617430 13.335115 4.228214 10.894390 32 H 4.797786 4.233792 4.856991 5.688929 5.924567 33 H 3.247338 3.775200 6.101399 4.630886 3.889929 34 H 2.645799 4.497217 5.139896 5.981294 4.132591 35 H 6.304743 4.871476 5.719491 4.864050 6.452095 36 H 5.961837 5.803193 4.323033 6.375247 6.415444 37 H 6.876153 4.697796 5.948928 5.370463 7.496864 38 H 3.671176 5.579687 5.076069 5.536368 3.129332 39 H 4.554641 7.206482 3.375042 7.309910 4.103662 40 H 4.637368 8.530626 2.164082 9.965340 5.932463 41 H 5.520196 9.390010 2.146713 9.746080 5.204367 42 H 1.080769 6.922280 4.803365 8.247430 3.149698 43 H 7.584217 1.081200 9.807876 2.945859 8.443363 44 H 3.135141 8.478641 5.778253 8.578742 1.081214 45 H 9.135236 2.738686 11.322550 2.164548 9.573033 46 H 7.324637 4.028951 8.748529 2.148133 7.000882 47 H 10.886028 5.076698 13.148447 3.409854 10.946956 48 H 9.440807 5.892830 11.027260 3.411061 8.806004 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134349 8.076460 7.512711 8.386274 33 H 5.731526 4.910543 6.825355 6.149765 7.007734 34 H 7.024378 6.427577 8.244152 7.740422 8.562648 35 H 6.187681 4.660742 7.125545 5.841372 6.979672 36 H 7.661097 6.340283 8.715454 7.574306 8.680290 37 H 6.510426 5.573871 7.606959 6.818139 7.743851 38 H 6.874737 5.163531 7.721811 6.239505 7.448183 39 H 8.704005 6.881465 9.575349 7.946205 9.241389 40 H 11.149883 10.190493 12.375364 11.514552 12.545507 41 H 11.133035 9.363880 12.047856 10.426333 11.729275 42 H 9.279011 8.530663 10.407916 9.744430 10.622072 43 H 2.927626 4.311129 4.259504 5.312231 5.292658 44 H 9.750780 8.196504 10.477619 9.042420 10.155641 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322581 3.301125 0.000000 34 H 9.925581 2.578087 1.778482 0.000000 35 H 8.218937 3.061666 4.289301 4.727587 0.000000 36 H 9.955201 2.501238 4.743044 4.520135 1.775669 37 H 9.049726 2.483912 4.905945 4.855761 1.774302 38 H 8.613345 4.033232 2.566554 3.473929 3.486812 39 H 10.381136 4.310106 4.507686 4.621381 3.490810 40 H 13.895150 4.521077 6.126002 4.662602 6.452905 41 H 12.859393 5.808306 6.570000 6.159629 5.525929 42 H 11.905210 4.726797 3.641129 2.544267 6.711843 43 H 6.626691 5.172364 4.590702 5.262711 5.934193 44 H 11.147127 6.857671 4.779879 5.184206 7.047447 45 H 4.583094 6.842698 5.943337 7.047369 6.647503 46 H 4.597680 5.562929 4.412263 5.915280 3.817430 47 H 2.673674 8.957275 7.720333 9.090133 8.141657 48 H 2.673386 8.041524 6.636356 8.266554 6.066341 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671955 2.394814 0.000000 40 H 4.961519 6.181007 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731747 2.501128 4.303173 42 H 6.195791 7.016027 4.496749 5.225010 4.233955 43 H 6.849212 5.674947 6.556666 8.261190 9.375903 44 H 7.091616 8.242640 3.648087 4.460358 6.723913 45 H 7.970108 6.712355 7.409524 9.223189 11.207067 46 H 5.513594 4.974486 4.242503 5.853900 9.416100 47 H 9.700369 8.515582 8.757378 10.637756 13.290269 48 H 7.821801 7.237729 6.324354 7.910289 11.839789 41 42 43 44 45 41 H 0.000000 42 H 5.989927 0.000000 43 H 10.432903 7.586889 0.000000 44 H 5.409538 4.166842 9.274829 0.000000 45 H 11.589670 9.337596 2.281334 10.236722 0.000000 46 H 8.334577 7.935191 4.777527 7.400665 4.298856 47 H 13.105022 11.246242 4.716264 11.429152 2.459480 48 H 10.351816 10.135780 6.332067 8.995471 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935467964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392871191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2431 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2447 949. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001169 -0.000001719 -0.000001605 2 9 0.000000763 -0.000001217 0.000000987 3 9 -0.000000696 0.000000878 0.000002669 4 8 -0.000000497 0.000000678 0.000000473 5 7 0.000000430 -0.000000730 0.000002509 6 7 -0.000000111 -0.000000167 -0.000001327 7 7 -0.000000149 0.000000271 0.000002637 8 7 0.000000538 -0.000000386 0.000003957 9 7 -0.000000942 0.000001184 -0.000003327 10 6 0.000000046 -0.000000010 0.000000677 11 6 0.000000331 -0.000000242 -0.000000557 12 6 0.000000644 -0.000000727 0.000001223 13 6 -0.000000173 0.000000265 0.000001021 14 6 -0.000000402 0.000000529 -0.000001222 15 6 0.000000371 -0.000000625 -0.000001028 16 6 0.000000157 -0.000000381 0.000001527 17 6 -0.000000861 0.000001117 0.000001367 18 6 0.000000609 -0.000000759 -0.000001829 19 6 0.000000109 -0.000000172 0.000001874 20 6 -0.000001031 0.000001331 0.000002024 21 6 0.000000504 -0.000000865 0.000002999 22 6 0.000001124 -0.000001561 -0.000001798 23 6 -0.000000435 0.000000713 0.000002120 24 6 0.000000262 -0.000000263 -0.000002226 25 6 -0.000000603 0.000000320 0.000003770 26 6 0.000000732 -0.000000760 -0.000002727 27 6 -0.000000377 0.000000627 -0.000002080 28 6 0.000000259 -0.000000487 -0.000002894 29 6 -0.000000844 0.000000972 -0.000002211 30 6 -0.000000440 0.000000469 -0.000002784 31 6 -0.000000204 0.000001004 -0.000003280 32 1 0.000000578 -0.000000708 -0.000000609 33 1 0.000000529 -0.000000797 0.000000897 34 1 0.000000912 -0.000001346 0.000001061 35 1 -0.000000719 0.000001086 -0.000001333 36 1 -0.000000576 0.000000837 -0.000000884 37 1 -0.000000238 0.000000383 -0.000002089 38 1 -0.000000640 0.000000835 0.000001308 39 1 -0.000001137 0.000001598 0.000001357 40 1 0.000000455 -0.000000678 0.000002010 41 1 -0.000001458 0.000001998 0.000002258 42 1 0.000001024 -0.000001488 0.000003082 43 1 0.000001597 -0.000002098 -0.000002190 44 1 -0.000000558 0.000000693 0.000004234 45 1 0.000001072 -0.000001472 -0.000003051 46 1 -0.000000613 0.000000961 -0.000001423 47 1 0.000000625 -0.000000771 -0.000003555 48 1 -0.000001138 0.000001678 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000067 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 3.18D-12 DEPred=-1.42D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-6.48131528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12115 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D111 3.12492 -0.00000 0.00000 -0.00001 -0.00001 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.015079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633135 2.627140 2 9 0 -3.562614 -1.017869 1.751510 3 9 0 -6.953660 -0.906179 -1.480686 4 8 0 -0.769906 0.275537 -1.203641 5 7 0 -2.138733 1.986182 0.763974 6 7 0 1.556310 -1.068446 0.257640 7 7 0 -1.855244 2.696678 -0.349391 8 7 0 -3.726362 3.486143 0.631514 9 7 0 8.613558 0.928136 -1.745819 10 6 0 -1.497813 -0.216172 -0.101794 11 6 0 -0.873095 -1.582569 0.305076 12 6 0 -1.381766 0.793729 1.068029 13 6 0 -2.971744 -0.418647 -0.466322 14 6 0 -0.802283 -2.536261 -0.888857 15 6 0 0.489295 -1.406008 0.914286 16 6 0 -3.934334 -0.803299 0.467797 17 6 0 -3.417794 -0.208314 -1.772192 18 6 0 2.655887 -0.964243 1.077975 19 6 0 -5.274497 -0.973786 0.158928 20 6 0 -4.752362 -0.368224 -2.134174 21 6 0 -3.260856 2.458892 1.325282 22 6 0 2.411826 -1.233742 2.402344 23 6 0 -5.660376 -0.748567 -1.155936 24 6 0 3.943018 -0.572128 0.491627 25 6 0 -2.836128 3.584628 -0.383399 26 6 0 5.139558 -0.645181 1.221746 27 6 0 3.982832 -0.109089 -0.832814 28 6 0 6.342451 -0.258871 0.652487 29 6 0 5.180345 0.278382 -1.413915 30 6 0 6.367805 0.206455 -0.671243 31 6 0 7.605524 0.604031 -1.263503 32 1 0 -1.531108 -2.008901 1.069157 33 1 0 -0.331245 1.063728 1.198429 34 1 0 -1.765286 0.383523 2.000828 35 1 0 -0.133754 -2.135265 -1.652099 36 1 0 -1.794013 -2.674830 -1.327426 37 1 0 -0.424521 -3.511302 -0.570376 38 1 0 -0.985361 1.225203 -1.278116 39 1 0 -2.686369 0.082933 -2.517844 40 1 0 -5.988727 -1.269206 0.918762 41 1 0 -5.088827 -0.202994 -3.151947 42 1 0 -3.686933 2.036025 2.224005 43 1 0 3.095120 -1.209391 3.239905 44 1 0 -2.900635 4.328054 -1.165818 45 1 0 5.137223 -1.017773 2.241066 46 1 0 3.057352 -0.055684 -1.396060 47 1 0 7.264112 -0.319716 1.222189 48 1 0 5.203975 0.638352 -2.437547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770990 4.686017 0.000000 4 O 4.545754 4.266736 6.301748 0.000000 5 N 4.998365 3.467994 6.048783 2.944741 0.000000 6 N 2.562173 5.332691 8.687215 3.058253 4.820837 7 N 5.869896 4.596385 6.344625 2.787405 1.350834 8 N 7.094553 4.644063 5.845455 4.734598 2.188148 9 N 9.345253 12.817075 15.677158 9.421743 11.091902 10 C 3.815822 2.888055 5.669544 1.409146 2.451672 11 C 2.840292 3.105571 6.373360 2.395711 3.814237 12 C 3.593767 2.916356 6.358588 2.409020 1.444781 13 C 4.998347 2.372124 4.137907 2.423556 2.826789 14 C 3.952730 4.110533 6.391156 2.829548 4.997043 15 C 1.749196 4.155667 7.834750 2.983085 4.293726 16 C 5.234940 1.353564 3.594927 3.737806 3.330631 17 C 6.233204 3.618401 3.615846 2.751122 3.589421 18 C 2.536747 6.255101 9.944522 4.298707 5.638438 19 C 6.554625 2.338548 2.347869 4.869163 4.354366 20 C 7.394292 4.115347 2.358422 4.140082 4.557800 21 C 5.883952 3.515764 5.730093 4.167413 1.340777 22 C 1.712541 6.013661 10.143843 5.040284 5.810314 23 C 7.505854 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623681 11.078773 5.079775 6.603546 25 C 7.016632 5.125290 6.190756 3.986497 2.087547 26 C 4.702805 8.726245 12.394240 6.453834 7.752880 27 C 4.966827 8.027352 10.984624 4.782673 6.664342 28 C 6.077176 9.994711 13.481692 7.369968 8.774006 29 C 6.285539 9.388265 12.191872 5.953966 7.824876 30 C 6.759531 10.294752 13.392333 7.157872 8.808431 31 C 8.184085 11.681104 14.638912 8.382083 10.048460 32 H 2.797448 2.361095 6.092764 3.311147 4.052534 33 H 3.241748 3.883387 7.410437 2.565854 2.075255 34 H 3.293189 2.292694 6.379929 3.357240 2.058588 35 H 4.400676 4.958852 6.931894 2.533331 5.181088 36 H 4.822411 3.918332 5.456517 3.125505 5.120333 37 H 3.893438 4.632062 7.088371 3.854927 5.911120 38 H 5.145243 4.566425 6.340695 0.976645 2.465661 39 H 6.426919 4.495215 4.501535 2.331750 3.833091 40 H 6.972801 2.577336 2.611558 5.841825 5.044201 41 H 8.347000 5.199734 2.600997 4.762140 5.369356 42 H 5.780661 3.092729 5.749157 4.832921 2.128638 43 H 2.449418 6.824766 11.106480 6.073593 6.613255 44 H 7.958353 6.126003 6.627470 4.578683 3.128731 45 H 4.435367 8.713601 12.651220 6.959370 8.009063 46 H 4.893289 7.393034 10.047431 3.846379 5.986173 47 H 6.780830 10.862118 14.484286 8.413348 9.692297 48 H 7.109435 9.856184 12.292650 6.110762 8.122915 6 7 8 9 10 6 N 0.000000 7 N 5.116967 0.000000 8 N 6.985033 2.255330 0.000000 9 N 7.602956 10.708574 12.824536 0.000000 10 C 3.191118 2.945124 4.383070 10.307865 0.000000 11 C 2.483664 4.439020 5.825764 10.025288 1.556553 12 C 3.571655 2.419602 3.596771 10.384715 1.549791 13 C 4.631375 3.311419 4.125782 11.733293 1.531780 14 C 3.005311 5.365016 6.865210 10.069483 2.546771 15 C 1.297557 4.891398 6.464121 8.861605 2.529176 16 C 5.501058 4.152138 4.297601 12.858754 2.570172 17 C 5.440749 3.592339 4.418374 12.084934 2.544919 18 C 1.375819 5.982476 7.793482 6.859209 4.382316 19 C 6.832177 5.042022 4.744579 14.146500 3.860739 20 C 6.783099 4.579560 4.853643 13.434255 3.840023 21 C 6.065234 2.199277 1.324105 12.360283 3.507255 22 C 2.314948 6.420913 7.942953 7.768040 4.753045 23 C 7.360780 5.196081 4.986798 14.384175 4.326846 24 C 2.448970 6.709116 8.678047 5.391744 5.484660 25 C 6.430828 1.323536 1.353611 11.832517 4.039365 26 C 3.734745 7.909725 9.799017 4.832230 6.781629 27 C 2.827979 6.495318 8.631432 4.832498 5.530219 28 C 4.870160 8.771615 10.742744 3.509813 7.876579 29 C 4.212087 7.515376 9.685191 3.509885 6.823785 30 C 5.063465 8.597867 10.693256 2.592093 7.897520 31 C 6.457867 9.732466 11.845222 1.163531 9.213742 32 H 3.327937 4.925425 5.933479 10.929983 2.141521 33 H 2.999020 2.717507 4.209074 9.417881 2.165550 34 H 4.022427 3.298834 3.917536 11.047822 2.202770 35 H 2.764330 5.292281 7.051379 9.268693 2.819046 36 H 4.039501 5.460164 6.747519 11.021522 2.763134 37 H 3.252206 6.374545 7.830130 10.137906 3.497058 38 H 3.752262 1.945369 4.033809 9.614897 1.929741 39 H 5.198972 3.496372 4.752039 11.357761 2.709137 40 H 7.576607 5.867038 5.273912 15.005167 4.724270 41 H 7.518786 5.168992 5.457163 13.820710 4.711580 42 H 6.402807 3.227060 2.154164 12.972625 3.908194 43 H 3.358825 7.255793 8.682417 7.738193 5.766149 44 H 7.142325 2.102566 2.149661 12.019670 4.873402 45 H 4.093835 8.330799 10.071696 5.636197 7.082038 46 H 2.452251 5.727531 7.916714 5.653464 4.738186 47 H 5.836948 9.732993 11.645771 3.491019 8.861997 48 H 4.845890 7.643930 9.863060 3.491091 7.148420 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489371 0.000000 16 C 3.163055 3.070241 1.395390 3.827977 4.486770 17 C 3.560773 3.635430 1.395885 3.611165 4.890499 18 C 3.665163 4.403772 5.861123 4.277687 2.217222 19 C 4.445708 4.370804 2.449854 4.851792 5.829124 20 C 4.740600 4.792197 2.440261 4.674861 6.151835 21 C 4.803710 2.523871 3.402009 5.991540 5.400927 22 C 3.912917 4.503596 6.154385 4.781114 2.437235 23 C 5.074266 5.062727 2.795202 5.183459 6.522002 24 C 4.924504 5.527307 6.982489 5.318029 3.578016 25 C 5.570226 3.465678 4.006430 6.469721 6.135868 26 C 6.153940 6.679952 8.288191 6.583031 4.722111 27 C 5.200574 5.762569 6.971103 5.365784 4.115721 28 C 7.344180 7.806675 9.382511 7.655683 5.970251 29 C 6.562181 7.034695 8.236525 6.632477 5.501240 30 C 7.522263 7.964032 9.362688 7.679844 6.298477 31 C 8.895429 9.286733 10.656452 8.982929 7.708680 32 H 1.094787 2.806606 2.638567 2.154788 2.114117 33 H 2.845096 1.092474 3.455585 4.187907 2.617942 34 H 2.745377 1.088793 2.861091 4.219335 3.076708 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093193 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225319 2.418202 2.703141 3.785981 3.728876 39 H 3.745763 3.881456 2.131142 3.614355 4.907271 40 H 5.161831 5.049957 3.426965 5.636676 6.479468 41 H 5.623756 5.704731 3.426533 5.379607 7.006921 42 H 4.969325 2.862407 3.711438 6.238342 5.568109 43 H 4.949668 5.363958 7.153198 5.830695 3.498212 44 H 6.419495 4.448425 4.798492 7.183217 6.978390 45 H 6.339636 6.866934 8.569963 6.883310 4.849156 46 H 4.546829 5.147718 6.111150 4.615983 3.708907 47 H 8.285532 8.718643 10.374663 8.627649 6.868259 48 H 7.027465 7.462251 8.476165 6.967908 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751628 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439585 4.090595 6.840093 4.147097 4.710097 22 C 6.648420 7.243115 1.373371 8.011246 8.523773 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880779 7.709655 1.467740 9.232259 9.085485 25 C 4.602662 4.080869 7.279428 5.197971 4.728869 26 C 9.106533 9.076496 2.508204 10.473305 10.449354 27 C 8.053262 7.460666 2.478545 9.350369 8.835401 28 C 10.292853 10.057037 3.777478 11.649386 11.439944 29 C 9.369538 8.619352 3.758526 10.646384 9.979757 30 C 10.413984 9.856067 4.267156 11.731383 11.230696 31 C 11.753565 11.064908 5.695692 13.054033 12.426613 32 H 2.755105 3.856806 4.315358 3.989104 4.830076 33 H 4.123331 4.468720 3.612497 5.446813 5.718654 34 H 2.909209 4.161337 4.713269 4.189206 5.156160 35 H 4.551098 3.809525 4.075131 5.572800 4.968539 36 H 3.362503 2.986332 5.339819 4.149286 3.837070 37 H 4.553007 4.616684 4.323596 5.522060 5.572667 38 H 3.982395 2.866323 4.858346 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149204 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404480 1.084606 42 H 3.347721 4.591196 7.109597 3.980435 5.090115 43 H 7.567213 8.278968 2.219677 8.921795 9.548365 44 H 5.483431 4.605842 7.994870 5.958161 5.140198 45 H 9.245736 9.484186 2.740926 10.617964 10.833677 46 H 7.274377 6.487856 2.665989 8.525292 7.850741 47 H 11.234240 11.094226 4.655314 12.600598 12.476506 48 H 9.696807 8.688753 4.628170 10.915084 10.011687 21 22 23 24 25 21 C 0.000000 22 C 6.853826 0.000000 23 C 4.711893 8.834999 0.000000 24 C 7.859889 2.536360 9.745295 0.000000 25 C 2.089800 7.649711 5.229701 8.000069 0.000000 26 C 8.956168 3.029973 11.059052 1.403609 9.169479 27 C 7.982664 3.768177 9.669788 1.403615 7.768123 28 C 10.003119 4.411597 12.148171 2.425137 10.004592 29 C 9.138474 4.951267 10.892310 2.425992 8.732529 30 C 10.088146 5.212568 12.075766 2.799651 9.808531 31 C 11.323450 6.617427 13.335112 4.228213 10.894340 32 H 4.797792 4.233791 4.856989 5.688928 5.924572 33 H 3.247336 3.775211 6.101401 4.630866 3.889930 34 H 2.645799 4.497224 5.139894 5.981278 4.132592 35 H 6.304748 4.871470 5.719499 4.864054 6.452100 36 H 5.961845 5.803189 4.323039 6.375251 6.415450 37 H 6.876158 4.697787 5.948931 5.370474 7.496869 38 H 3.671178 5.579702 5.076067 5.536363 3.129336 39 H 4.554650 7.206488 3.375042 7.309910 4.103675 40 H 4.637376 8.530625 2.164082 9.965336 5.932471 41 H 5.520208 9.390015 2.146713 9.746082 5.204382 42 H 1.080769 6.922286 4.803377 8.247409 3.149698 43 H 7.584228 1.081200 9.807879 2.945856 8.443379 44 H 3.135141 8.478655 5.778265 8.578723 1.081214 45 H 9.135294 2.738694 11.322555 2.164547 9.573100 46 H 7.324517 4.028945 8.748516 2.148134 7.000747 47 H 10.886057 5.076701 13.148453 3.409854 10.946994 48 H 9.440689 5.892824 11.027248 3.411061 8.805869 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810345 6.134355 8.076457 7.512717 8.386275 33 H 5.731544 4.910470 6.825360 6.149694 7.007700 34 H 7.024391 6.427524 8.244156 7.740370 8.562621 35 H 6.187661 4.660783 7.125532 5.841410 6.979684 36 H 7.661080 6.340316 8.715444 7.574339 8.680302 37 H 6.510401 5.573930 7.606945 6.818196 7.743873 38 H 6.874757 5.163485 7.721823 6.239459 7.448167 39 H 8.704011 6.881456 9.575355 7.946197 9.241388 40 H 11.149885 10.190480 12.375364 11.514538 12.545500 41 H 11.133040 9.363877 12.047862 10.426331 11.729278 42 H 9.279027 8.530590 10.407919 9.744352 10.622031 43 H 2.927632 4.311119 4.259505 5.312220 5.292652 44 H 9.750807 8.196416 10.477631 9.042324 10.155597 45 H 1.085285 3.406915 2.133563 3.878243 3.390370 46 H 3.396468 1.084717 3.876817 2.149191 3.398996 47 H 2.149339 3.877397 1.085229 3.413042 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322544 3.301126 0.000000 34 H 9.925551 2.578088 1.778482 0.000000 35 H 8.218952 3.061666 4.289297 4.727585 0.000000 36 H 9.955215 2.501238 4.743042 4.520135 1.775669 37 H 9.049752 2.483911 4.905943 4.855760 1.774303 38 H 8.613326 4.033232 2.566558 3.473929 3.486810 39 H 10.381135 4.310102 4.507688 4.621379 3.490811 40 H 13.895142 4.521077 6.126002 4.662599 6.452914 41 H 12.859396 5.808303 6.570004 6.159628 5.525936 42 H 11.905163 4.726805 3.641128 2.544268 6.711849 43 H 6.626684 5.172364 4.590716 5.262722 5.934187 44 H 11.147074 6.857676 4.779880 5.184206 7.047453 45 H 4.583096 6.842686 5.943390 7.047410 6.647460 46 H 4.597680 5.562941 4.412148 5.915200 3.817508 47 H 2.673675 8.957269 7.720359 9.090152 8.141632 48 H 2.673386 8.041533 6.636259 8.266481 6.066401 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821818 0.000000 39 H 3.133473 4.671951 2.394814 0.000000 40 H 4.961529 6.181013 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731746 2.501129 4.303173 42 H 6.195802 7.016035 4.496751 5.225020 4.233966 43 H 6.849208 5.674937 6.556683 8.261198 9.375903 44 H 7.091623 8.242646 3.648091 4.460374 6.723921 45 H 7.970070 6.712294 7.409564 9.223198 11.207073 46 H 5.513653 4.974584 4.242419 5.853883 9.416081 47 H 9.700347 8.515550 8.757404 10.637765 13.290273 48 H 7.821852 7.237812 6.324283 7.910275 11.839771 41 42 43 44 45 41 H 0.000000 42 H 5.989939 0.000000 43 H 10.432910 7.586898 0.000000 44 H 5.409556 4.166841 9.274847 0.000000 45 H 11.589675 9.337650 2.281356 10.236791 0.000000 46 H 8.334571 7.935080 4.777514 7.400526 4.298857 47 H 13.105030 11.246268 4.716270 11.429192 2.459482 48 H 10.351812 10.135670 6.332053 8.995326 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865694 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933040068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1390443734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2521 2077. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2422 763. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001405 -0.000001758 -0.000001061 2 9 0.000000974 -0.000001166 0.000001061 3 9 -0.000000633 0.000000900 0.000002672 4 8 -0.000000600 0.000000934 0.000000768 5 7 0.000000215 -0.000000248 0.000002050 6 7 0.000000435 -0.000000171 -0.000001496 7 7 -0.000000210 0.000000124 0.000002661 8 7 -0.000000092 -0.000000627 0.000004195 9 7 -0.000000715 0.000001228 -0.000003396 10 6 -0.000000207 0.000000143 0.000000402 11 6 -0.000000028 -0.000000225 -0.000000666 12 6 0.000000287 -0.000000820 0.000001129 13 6 -0.000000254 0.000000250 0.000001397 14 6 -0.000000351 0.000000644 -0.000001294 15 6 0.000000560 -0.000000565 -0.000001319 16 6 0.000000391 -0.000000312 0.000001014 17 6 -0.000000741 0.000001101 0.000001637 18 6 0.000000528 -0.000000605 -0.000001805 19 6 0.000000028 -0.000000169 0.000001761 20 6 -0.000000897 0.000001347 0.000001953 21 6 0.000000664 -0.000000905 0.000003407 22 6 0.000001121 -0.000001545 -0.000002110 23 6 -0.000000657 0.000000625 0.000002311 24 6 0.000000177 -0.000000360 -0.000002145 25 6 0.000000395 0.000000003 0.000003571 26 6 0.000000280 -0.000000770 -0.000002906 27 6 -0.000000374 0.000000447 -0.000001518 28 6 0.000000414 -0.000000265 -0.000003296 29 6 -0.000000508 0.000000982 -0.000002287 30 6 -0.000000286 0.000000445 -0.000002700 31 6 -0.000000754 0.000000862 -0.000003081 32 1 0.000000433 -0.000000765 -0.000000522 33 1 0.000000610 -0.000000814 0.000000841 34 1 0.000000983 -0.000001325 0.000001176 35 1 -0.000000770 0.000001029 -0.000001275 36 1 -0.000000593 0.000000833 -0.000000901 37 1 -0.000000190 0.000000302 -0.000002059 38 1 -0.000000548 0.000000771 0.000001255 39 1 -0.000001215 0.000001622 0.000001286 40 1 0.000000452 -0.000000671 0.000001951 41 1 -0.000001445 0.000002001 0.000002278 42 1 0.000001048 -0.000001566 0.000003084 43 1 0.000001415 -0.000002123 -0.000002223 44 1 -0.000000609 0.000000758 0.000004194 45 1 0.000001074 -0.000001376 -0.000003018 46 1 -0.000000678 0.000000907 -0.000001454 47 1 0.000000554 -0.000000705 -0.000003597 48 1 -0.000001088 0.000001598 -0.000001932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004195 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000092 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= -4.09D-12 DEPred=-3.02D-11 R= 1.36D-01 Trust test= 1.36D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-9.61468321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48162 0.51838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 -0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 -0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 -0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 -0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 -0.00000 0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 -0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 -0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 -0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 -0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 -0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 -0.00000 0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 -0.00000 0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 -0.00000 0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 -0.00000 -0.00000 -0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 0.00000 1.95539 A7 1.79109 -0.00000 -0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 0.00000 1.90960 A14 1.91539 0.00000 -0.00000 0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 -0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 -0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 -0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 -0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 -0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 -0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 -0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 -0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 -0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 -0.00000 0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 -0.00000 0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 0.00000 2.20620 A48 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 -0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 -0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 -0.00000 -0.00000 0.00000 -0.00000 2.09464 A54 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0.00000 2.10858 A73 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 -0.00000 -0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 -0.00000 0.00000 2.08933 A76 2.10127 0.00000 -0.00000 0.00000 -0.00000 2.10127 A77 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 -0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 -0.00000 0.00000 -0.00000 2.09581 A82 2.09323 0.00000 0.00000 -0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 -0.00000 0.00000 -0.00000 0.00000 3.12621 D5 -2.85307 0.00000 -0.00000 -0.00000 -0.00000 -2.85307 D6 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D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.666346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633125 2.627138 2 9 0 -3.562614 -1.017880 1.751504 3 9 0 -6.953657 -0.906178 -1.480696 4 8 0 -0.769905 0.275551 -1.203633 5 7 0 -2.138741 1.986179 0.763989 6 7 0 1.556313 -1.068446 0.257636 7 7 0 -1.855252 2.696682 -0.349371 8 7 0 -3.726378 3.486131 0.631532 9 7 0 8.613567 0.928109 -1.745828 10 6 0 -1.497813 -0.216166 -0.101792 11 6 0 -0.873094 -1.582565 0.305071 12 6 0 -1.381771 0.793727 1.068038 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802280 -2.536250 -0.888867 15 6 0 0.489297 -1.406005 0.914282 16 6 0 -3.934333 -0.803304 0.467791 17 6 0 -3.417791 -0.208301 -1.772192 18 6 0 2.655889 -0.964238 1.077973 19 6 0 -5.274496 -0.973792 0.158919 20 6 0 -4.752359 -0.368212 -2.134177 21 6 0 -3.260868 2.458880 1.325297 22 6 0 2.411825 -1.233732 2.402342 23 6 0 -5.660374 -0.748564 -1.155943 24 6 0 3.943020 -0.572128 0.491625 25 6 0 -2.836141 3.584627 -0.383377 26 6 0 5.139554 -0.645141 1.221758 27 6 0 3.982843 -0.109135 -0.832832 28 6 0 6.342449 -0.258837 0.652498 29 6 0 5.180358 0.278329 -1.413935 30 6 0 6.367810 0.206441 -0.671249 31 6 0 7.605531 0.604010 -1.263511 32 1 0 -1.531105 -2.008902 1.069150 33 1 0 -0.331251 1.063729 1.198440 34 1 0 -1.765290 0.383514 2.000835 35 1 0 -0.133752 -2.135249 -1.652108 36 1 0 -1.794009 -2.674819 -1.327437 37 1 0 -0.424515 -3.511293 -0.570392 38 1 0 -0.985362 1.225217 -1.278103 39 1 0 -2.686367 0.082954 -2.517842 40 1 0 -5.988726 -1.269219 0.918751 41 1 0 -5.088823 -0.202976 -3.151949 42 1 0 -3.686946 2.036005 2.224016 43 1 0 3.095117 -1.209380 3.239905 44 1 0 -2.900650 4.328057 -1.165793 45 1 0 5.137214 -1.017693 2.241093 46 1 0 3.057368 -0.055761 -1.396089 47 1 0 7.264105 -0.319650 1.222212 48 1 0 5.203993 0.638262 -2.437580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454816 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545746 4.266735 6.301749 0.000000 5 N 4.998353 3.467993 6.048781 2.944741 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820846 7 N 5.869884 4.596383 6.344622 2.787403 1.350834 8 N 7.094541 4.644058 5.845444 4.734595 2.188148 9 N 9.345254 12.817082 15.677160 9.421748 11.091926 10 C 3.815816 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593756 2.916355 6.358587 2.409019 1.444781 13 C 4.998343 2.372123 4.137907 2.423556 2.826787 14 C 3.952735 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983082 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330630 17 C 6.233200 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638442 19 C 6.554623 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557798 21 C 5.883940 3.515760 5.730087 4.167411 1.340777 22 C 1.712540 6.013660 10.143841 5.040277 5.810308 23 C 7.505852 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623683 11.078773 5.079776 6.603555 25 C 7.016620 5.125286 6.190749 3.986494 2.087547 26 C 4.702805 8.726242 12.394238 6.453828 7.752869 27 C 4.966828 8.027362 10.984627 4.782686 6.664381 28 C 6.077176 9.994710 13.481691 7.369963 8.774002 29 C 6.285540 9.388276 12.191875 5.953978 7.824916 30 C 6.759532 10.294757 13.392334 7.157876 8.808450 31 C 8.184086 11.681109 14.638913 8.382088 10.048482 32 H 2.797449 2.361093 6.092764 3.311147 4.052532 33 H 3.241735 3.883386 7.410436 2.565852 2.075255 34 H 3.293178 2.292694 6.379931 3.357240 2.058589 35 H 4.400681 4.958849 6.931890 2.533333 5.181088 36 H 4.822416 3.918327 5.456514 3.125508 5.120333 37 H 3.893447 4.632059 7.088369 3.854928 5.911120 38 H 5.145233 4.566424 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331752 3.833089 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369353 42 H 5.780650 3.092724 5.749150 4.832918 2.128638 43 H 2.449417 6.824763 11.106478 6.073585 6.613246 44 H 7.958340 6.125999 6.627461 4.578680 3.128731 45 H 4.435367 8.713594 12.651218 6.959358 8.009033 46 H 4.893290 7.393049 10.047436 3.846403 5.986234 47 H 6.780830 10.862114 14.484283 8.413340 9.692282 48 H 7.109437 9.856198 12.292655 6.110781 8.122972 6 7 8 9 10 6 N 0.000000 7 N 5.116974 0.000000 8 N 6.985041 2.255330 0.000000 9 N 7.602955 10.708600 12.824568 0.000000 10 C 3.191122 2.945122 4.383067 10.307872 0.000000 11 C 2.483664 4.439019 5.825761 10.025288 1.556553 12 C 3.571663 2.419602 3.596771 10.384733 1.549791 13 C 4.631378 3.311417 4.125775 11.733298 1.531780 14 C 3.005309 5.365015 6.865205 10.069475 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529175 16 C 5.501060 4.152136 4.297594 12.858759 2.570172 17 C 5.440751 3.592336 4.418365 12.084937 2.544919 18 C 1.375819 5.982478 7.793486 6.859209 4.382316 19 C 6.832178 5.042020 4.744570 14.146504 3.860738 20 C 6.783100 4.579556 4.853632 13.434256 3.840023 21 C 6.065243 2.199277 1.324105 12.360310 3.507252 22 C 2.314948 6.420905 7.942947 7.768042 4.753041 23 C 7.360781 5.196079 4.986788 14.384178 4.326846 24 C 2.448970 6.709125 8.678059 5.391745 5.484662 25 C 6.430835 1.323535 1.353612 11.832547 4.039361 26 C 3.734747 7.909712 9.799006 4.832230 6.781626 27 C 2.827976 6.495359 8.631477 4.832498 5.530232 28 C 4.870162 8.771609 10.742742 3.509812 7.876578 29 C 4.212084 7.515419 9.685240 3.509885 6.823797 30 C 5.063464 8.597887 10.693280 2.592093 7.897526 31 C 6.457866 9.732489 11.845251 1.163531 9.213748 32 H 3.327937 4.925424 5.933475 10.929982 2.141521 33 H 2.999030 2.717506 4.209074 9.417901 2.165549 34 H 4.022434 3.298834 3.917536 11.047838 2.202771 35 H 2.764328 5.292281 7.051375 9.268685 2.819046 36 H 4.039499 5.460164 6.747512 11.021514 2.763135 37 H 3.252201 6.374544 7.830126 10.137892 3.497058 38 H 3.752266 1.945368 4.033807 9.614909 1.929741 39 H 5.198974 3.496368 4.752031 11.357763 2.709138 40 H 7.576609 5.867036 5.273905 15.005172 4.724270 41 H 7.518786 5.168989 5.457151 13.820710 4.711580 42 H 6.402814 3.227060 2.154165 12.972652 3.908191 43 H 3.358825 7.255782 8.682409 7.738197 5.766144 44 H 7.142333 2.102566 2.149661 12.019703 4.873399 45 H 4.093840 8.330767 10.071662 5.636196 7.082030 46 H 2.452244 5.727599 7.916783 5.653465 4.738207 47 H 5.836950 9.732975 11.645754 3.491018 8.861992 48 H 4.845886 7.643994 9.863130 3.491092 7.148438 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486770 17 C 3.560774 3.635429 1.395885 3.611165 4.890498 18 C 3.665163 4.403775 5.861124 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829124 20 C 4.740600 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402004 5.991536 5.400927 22 C 3.912917 4.503590 6.154382 4.781117 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570223 3.465677 4.006424 6.469718 6.135867 26 C 6.153943 6.679944 8.288188 6.583041 4.722113 27 C 5.200571 5.762599 6.971112 5.365765 4.115719 28 C 7.344182 7.806672 9.382509 7.655688 5.970252 29 C 6.562178 7.034725 8.236534 6.632458 5.501239 30 C 7.522263 7.964046 9.362691 7.679838 6.298477 31 C 8.895428 9.286749 10.656457 8.982922 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745377 1.088793 2.861093 4.219335 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785983 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161829 5.049957 3.426965 5.636672 6.479468 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969322 2.862406 3.711432 6.238338 5.568109 43 H 4.949668 5.363951 7.153194 5.830698 3.498211 44 H 6.419492 4.448425 4.798486 7.183214 6.978389 45 H 6.339642 6.866911 8.569957 6.883332 4.849160 46 H 4.546823 5.147767 6.111164 4.615949 3.708903 47 H 8.285536 8.718632 10.374658 8.627661 6.868261 48 H 7.027460 7.462293 8.476177 6.967880 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439581 4.090589 6.840097 4.147092 4.710091 22 C 6.648419 7.243111 1.373371 8.011245 8.523770 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602657 4.080861 7.279431 5.197965 4.728861 26 C 9.106531 9.076493 2.508205 10.473303 10.449351 27 C 8.053270 7.460671 2.478545 9.350376 8.835405 28 C 10.292852 10.057035 3.777478 11.649386 11.439942 29 C 9.369547 8.619357 3.758526 10.646391 9.979761 30 C 10.413988 9.856068 4.267157 11.731386 11.230697 31 C 11.753570 11.064910 5.695692 13.054036 12.426614 32 H 2.755105 3.856808 4.315359 3.989103 4.830077 33 H 4.123331 4.468719 3.612501 5.446813 5.718653 34 H 2.909211 4.161338 4.713272 4.189208 5.156161 35 H 4.551095 3.809522 4.075132 5.572796 4.968535 36 H 3.362499 2.986333 5.339820 4.149282 3.837069 37 H 4.553005 4.616685 4.323596 5.522058 5.572667 38 H 3.982395 2.866324 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347715 4.591190 7.109601 3.980429 5.090109 43 H 7.567210 8.278964 2.219678 8.921793 9.548361 44 H 5.483426 4.605833 7.994873 5.958155 5.140188 45 H 9.245730 9.484181 2.740927 10.617960 10.833673 46 H 7.274390 6.487866 2.665989 8.525302 7.850747 47 H 11.234237 11.094221 4.655314 12.600595 12.476502 48 H 9.696819 8.688762 4.628170 10.915093 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853821 0.000000 23 C 4.711887 8.834997 0.000000 24 C 7.859900 2.536360 9.745296 0.000000 25 C 2.089800 7.649703 5.229694 8.000079 0.000000 26 C 8.956158 3.029971 11.059051 1.403609 9.169466 27 C 7.982705 3.768179 9.669793 1.403615 7.768168 28 C 10.003117 4.411596 12.148170 2.425137 10.004587 29 C 9.138517 4.951270 10.892315 2.425992 8.732577 30 C 10.088168 5.212570 12.075768 2.799652 9.808554 31 C 11.323476 6.617429 13.335114 4.228213 10.894367 32 H 4.797788 4.233791 4.856989 5.688929 5.924569 33 H 3.247337 3.775204 6.101400 4.630876 3.889929 34 H 2.645799 4.497219 5.139896 5.981285 4.132591 35 H 6.304745 4.871474 5.719495 4.864053 6.452097 36 H 5.961840 5.803191 4.323036 6.375249 6.415446 37 H 6.876155 4.697792 5.948929 5.370469 7.496865 38 H 3.671177 5.579694 5.076068 5.536366 3.129333 39 H 4.554645 7.206485 3.375042 7.309911 4.103667 40 H 4.637371 8.530624 2.164082 9.965338 5.932466 41 H 5.520202 9.390012 2.146713 9.746081 5.204373 42 H 1.080769 6.922282 4.803370 8.247419 3.149698 43 H 7.584221 1.081200 9.807877 2.945858 8.443370 44 H 3.135141 8.478648 5.778257 8.578733 1.081214 45 H 9.135263 2.738690 11.322552 2.164548 9.573066 46 H 7.324579 4.028948 8.748523 2.148134 7.000818 47 H 10.886042 5.076699 13.148450 3.409854 10.946975 48 H 9.440751 5.892827 11.027255 3.411061 8.805940 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076459 7.512714 8.386275 33 H 5.731534 4.910507 6.825357 6.149730 7.007717 34 H 7.024383 6.427550 8.244153 7.740396 8.562634 35 H 6.187672 4.660762 7.125539 5.841390 6.979678 36 H 7.661089 6.340299 8.715449 7.574322 8.680296 37 H 6.510414 5.573900 7.606952 6.818166 7.743862 38 H 6.874747 5.163509 7.721817 6.239483 7.448176 39 H 8.704008 6.881461 9.575353 7.946202 9.241389 40 H 11.149884 10.190487 12.375364 11.514545 12.545503 41 H 11.133037 9.363879 12.047859 10.426333 11.729277 42 H 9.279017 8.530627 10.407916 9.744392 10.622052 43 H 2.927629 4.311124 4.259504 5.312225 5.292655 44 H 9.750793 8.196463 10.477626 9.042375 10.155621 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322563 3.301126 0.000000 34 H 9.925566 2.578088 1.778482 0.000000 35 H 8.218945 3.061666 4.289299 4.727586 0.000000 36 H 9.955208 2.501238 4.743043 4.520135 1.775669 37 H 9.049739 2.483911 4.905944 4.855760 1.774303 38 H 8.613336 4.033232 2.566555 3.473929 3.486811 39 H 10.381137 4.310104 4.507687 4.621380 3.490811 40 H 13.895146 4.521076 6.126002 4.662601 6.452909 41 H 12.859395 5.808304 6.570002 6.159629 5.525933 42 H 11.905187 4.726800 3.641128 2.544267 6.711846 43 H 6.626687 5.172364 4.590708 5.262714 5.934190 44 H 11.147103 6.857672 4.779879 5.184206 7.047449 45 H 4.583095 6.842692 5.943362 7.047387 6.647483 46 H 4.597680 5.562935 4.412207 5.915241 3.817468 47 H 2.673675 8.957272 7.720345 9.090141 8.141646 48 H 2.673386 8.041529 6.636308 8.266519 6.066371 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821819 0.000000 39 H 3.133477 4.671953 2.394814 0.000000 40 H 4.961524 6.181010 6.006831 4.954202 0.000000 41 H 4.504958 6.274167 4.731747 2.501129 4.303173 42 H 6.195796 7.016030 4.496750 5.225015 4.233959 43 H 6.849210 5.674942 6.556674 8.261194 9.375902 44 H 7.091618 8.242642 3.648089 4.460364 6.723915 45 H 7.970090 6.712326 7.409543 9.223194 11.207069 46 H 5.513623 4.974533 4.242463 5.853892 9.416091 47 H 9.700359 8.515567 8.757391 10.637761 13.290270 48 H 7.821826 7.237769 6.324320 7.910284 11.839780 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432906 7.586892 0.000000 44 H 5.409545 4.166842 9.274837 0.000000 45 H 11.589672 9.337621 2.281345 10.236756 0.000000 46 H 8.334575 7.935137 4.777521 7.400599 4.298856 47 H 13.105026 11.246254 4.716267 11.429172 2.459481 48 H 10.351815 10.135727 6.332060 8.995402 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865700 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935167709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392571076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2234 2034. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001241 -0.000001726 -0.000001391 2 9 0.000000837 -0.000001198 0.000001014 3 9 -0.000000673 0.000000888 0.000002671 4 8 -0.000000554 0.000000776 0.000000577 5 7 0.000000413 -0.000000514 0.000002252 6 7 0.000000115 -0.000000191 -0.000001348 7 7 -0.000000238 0.000000147 0.000002723 8 7 0.000000251 -0.000000413 0.000003970 9 7 -0.000000782 0.000001229 -0.000003387 10 6 -0.000000029 0.000000060 0.000000581 11 6 0.000000203 -0.000000252 -0.000000577 12 6 0.000000477 -0.000000695 0.000001192 13 6 -0.000000179 0.000000254 0.000001139 14 6 -0.000000386 0.000000568 -0.000001237 15 6 0.000000433 -0.000000601 -0.000001179 16 6 0.000000252 -0.000000364 0.000001380 17 6 -0.000000835 0.000001116 0.000001442 18 6 0.000000568 -0.000000667 -0.000001810 19 6 0.000000055 -0.000000172 0.000001825 20 6 -0.000000980 0.000001335 0.000002008 21 6 0.000000630 -0.000000942 0.000003165 22 6 0.000001155 -0.000001568 -0.000001964 23 6 -0.000000499 0.000000684 0.000002164 24 6 0.000000183 -0.000000298 -0.000002214 25 6 -0.000000181 0.000000210 0.000003728 26 6 0.000000600 -0.000000765 -0.000002800 27 6 -0.000000353 0.000000572 -0.000001879 28 6 0.000000345 -0.000000367 -0.000003134 29 6 -0.000000664 0.000000970 -0.000002193 30 6 -0.000000274 0.000000487 -0.000002790 31 6 -0.000000669 0.000000864 -0.000003083 32 1 0.000000524 -0.000000728 -0.000000582 33 1 0.000000552 -0.000000816 0.000000875 34 1 0.000000939 -0.000001342 0.000001110 35 1 -0.000000731 0.000001071 -0.000001320 36 1 -0.000000590 0.000000835 -0.000000896 37 1 -0.000000220 0.000000355 -0.000002080 38 1 -0.000000603 0.000000805 0.000001281 39 1 -0.000001166 0.000001608 0.000001335 40 1 0.000000453 -0.000000676 0.000001992 41 1 -0.000001449 0.000001998 0.000002278 42 1 0.000001007 -0.000001529 0.000003120 43 1 0.000001533 -0.000002111 -0.000002195 44 1 -0.000000583 0.000000716 0.000004225 45 1 0.000001067 -0.000001436 -0.000003024 46 1 -0.000000631 0.000000933 -0.000001430 47 1 0.000000568 -0.000000743 -0.000003572 48 1 -0.000001129 0.000001634 -0.000001964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000015 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 1.73D-11 DEPred=-2.67D-11 R=-6.48D-01 Trust test=-6.48D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.92798219D-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= 2.04935274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 -0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 -0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 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0.00000 2.10888 A59 2.25273 0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 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0.00000 -0.00596 D85 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D86 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D87 3.13050 -0.00000 0.00000 -0.00000 -0.00000 3.13050 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96768 0.00000 0.00000 0.00001 0.00001 -2.96768 D90 0.17595 0.00000 0.00000 0.00001 0.00001 0.17596 D91 0.18848 0.00000 0.00000 0.00001 0.00001 0.18849 D92 -2.95107 0.00000 0.00000 0.00001 0.00001 -2.95106 D93 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D102 0.02247 0.00000 0.00000 0.00000 0.00000 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00000 0.00000 -3.12116 D105 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.763081D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633129 2.627138 2 9 0 -3.562614 -1.017877 1.751506 3 9 0 -6.953657 -0.906178 -1.480694 4 8 0 -0.769905 0.275547 -1.203634 5 7 0 -2.138738 1.986180 0.763985 6 7 0 1.556312 -1.068447 0.257637 7 7 0 -1.855249 2.696681 -0.349376 8 7 0 -3.726373 3.486134 0.631527 9 7 0 8.613564 0.928117 -1.745826 10 6 0 -1.497813 -0.216168 -0.101792 11 6 0 -0.873094 -1.582566 0.305073 12 6 0 -1.381770 0.793727 1.068036 13 6 0 -2.971744 -0.418644 -0.466322 14 6 0 -0.802281 -2.536253 -0.888864 15 6 0 0.489296 -1.406007 0.914283 16 6 0 -3.934333 -0.803302 0.467793 17 6 0 -3.417792 -0.208304 -1.772192 18 6 0 2.655888 -0.964240 1.077973 19 6 0 -5.274496 -0.973790 0.158921 20 6 0 -4.752360 -0.368215 -2.134176 21 6 0 -3.260865 2.458883 1.325293 22 6 0 2.411825 -1.233736 2.402342 23 6 0 -5.660374 -0.748565 -1.155942 24 6 0 3.943019 -0.572128 0.491625 25 6 0 -2.836136 3.584627 -0.383383 26 6 0 5.139555 -0.645150 1.221755 27 6 0 3.982840 -0.109125 -0.832828 28 6 0 6.342449 -0.258844 0.652495 29 6 0 5.180354 0.278341 -1.413930 30 6 0 6.367808 0.206445 -0.671247 31 6 0 7.605528 0.604017 -1.263509 32 1 0 -1.531106 -2.008902 1.069151 33 1 0 -0.331249 1.063728 1.198438 34 1 0 -1.765289 0.383516 2.000833 35 1 0 -0.133753 -2.135253 -1.652105 36 1 0 -1.794011 -2.674822 -1.327434 37 1 0 -0.424517 -3.511296 -0.570388 38 1 0 -0.985362 1.225214 -1.278106 39 1 0 -2.686367 0.082949 -2.517842 40 1 0 -5.988726 -1.269215 0.918753 41 1 0 -5.088824 -0.202980 -3.151949 42 1 0 -3.686943 2.036010 2.224013 43 1 0 3.095117 -1.209385 3.239905 44 1 0 -2.900644 4.328056 -1.165800 45 1 0 5.137216 -1.017711 2.241087 46 1 0 3.057364 -0.055744 -1.396082 47 1 0 7.264106 -0.319663 1.222206 48 1 0 5.203988 0.638283 -2.437572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545748 4.266735 6.301749 0.000000 5 N 4.998356 3.467993 6.048782 2.944741 0.000000 6 N 2.562173 5.332693 8.687215 3.058254 4.820844 7 N 5.869887 4.596384 6.344623 2.787403 1.350834 8 N 7.094545 4.644059 5.845447 4.734595 2.188148 9 N 9.345254 12.817080 15.677159 9.421746 11.091918 10 C 3.815818 2.888054 5.669543 1.409145 2.451671 11 C 2.840293 3.105569 6.373359 2.395711 3.814237 12 C 3.593759 2.916355 6.358588 2.409020 1.444781 13 C 4.998345 2.372123 4.137907 2.423556 2.826788 14 C 3.952734 4.110530 6.391153 2.829550 4.997042 15 C 1.749197 4.155667 7.834750 2.983083 4.293726 16 C 5.234939 1.353564 3.594927 3.737806 3.330630 17 C 6.233201 3.618401 3.615846 2.751123 3.589419 18 C 2.536747 6.255102 9.944522 4.298705 5.638441 19 C 6.554624 2.338548 2.347869 4.869163 4.354365 20 C 7.394290 4.115347 2.358422 4.140083 4.557799 21 C 5.883944 3.515761 5.730089 4.167411 1.340777 22 C 1.712541 6.013660 10.143842 5.040278 5.810309 23 C 7.505853 3.595327 1.342716 4.996776 4.854571 24 C 3.975753 7.623682 11.078772 5.079775 6.603552 25 C 7.016623 5.125287 6.190751 3.986494 2.087547 26 C 4.702805 8.726243 12.394238 6.453829 7.752870 27 C 4.966828 8.027359 10.984626 4.782682 6.664371 28 C 6.077176 9.994710 13.481691 7.369963 8.774001 29 C 6.285540 9.388273 12.191873 5.953974 7.824905 30 C 6.759531 10.294756 13.392333 7.157874 8.808444 31 C 8.184086 11.681107 14.638912 8.382085 10.048475 32 H 2.797449 2.361094 6.092764 3.311147 4.052533 33 H 3.241738 3.883386 7.410437 2.565852 2.075255 34 H 3.293181 2.292694 6.379930 3.357240 2.058589 35 H 4.400680 4.958849 6.931890 2.533332 5.181088 36 H 4.822415 3.918328 5.456514 3.125507 5.120333 37 H 3.893445 4.632060 7.088369 3.854928 5.911120 38 H 5.145236 4.566425 6.340696 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331751 3.833090 40 H 6.972801 2.577337 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762140 5.369354 42 H 5.780654 3.092725 5.749152 4.832919 2.128638 43 H 2.449417 6.824764 11.106479 6.073587 6.613249 44 H 7.958344 6.126000 6.627464 4.578680 3.128731 45 H 4.435367 8.713595 12.651218 6.959360 8.009039 46 H 4.893290 7.393045 10.047434 3.846397 5.986219 47 H 6.780830 10.862115 14.484283 8.413341 9.692283 48 H 7.109436 9.856194 12.292653 6.110775 8.122957 6 7 8 9 10 6 N 0.000000 7 N 5.116972 0.000000 8 N 6.985039 2.255330 0.000000 9 N 7.602955 10.708591 12.824558 0.000000 10 C 3.191121 2.945122 4.383067 10.307869 0.000000 11 C 2.483664 4.439019 5.825762 10.025288 1.556553 12 C 3.571661 2.419602 3.596771 10.384727 1.549791 13 C 4.631377 3.311417 4.125776 11.733296 1.531780 14 C 3.005309 5.365015 6.865206 10.069478 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501059 4.152137 4.297595 12.858757 2.570172 17 C 5.440750 3.592337 4.418367 12.084935 2.544919 18 C 1.375819 5.982477 7.793485 6.859209 4.382316 19 C 6.832178 5.042021 4.744572 14.146502 3.860738 20 C 6.783099 4.579557 4.853635 13.434255 3.840023 21 C 6.065241 2.199277 1.324105 12.360302 3.507253 22 C 2.314948 6.420907 7.942949 7.768041 4.753041 23 C 7.360781 5.196080 4.986790 14.384176 4.326846 24 C 2.448970 6.709121 8.678056 5.391744 5.484661 25 C 6.430833 1.323535 1.353611 11.832537 4.039362 26 C 3.734746 7.909713 9.799008 4.832230 6.781626 27 C 2.827976 6.495348 8.631465 4.832498 5.530229 28 C 4.870161 8.771609 10.742741 3.509812 7.876578 29 C 4.212084 7.515407 9.685227 3.509885 6.823794 30 C 5.063464 8.597880 10.693273 2.592093 7.897524 31 C 6.457866 9.732481 11.845242 1.163531 9.213746 32 H 3.327937 4.925424 5.933476 10.929982 2.141521 33 H 2.999027 2.717506 4.209074 9.417895 2.165549 34 H 4.022433 3.298834 3.917536 11.047833 2.202771 35 H 2.764329 5.292281 7.051375 9.268688 2.819046 36 H 4.039499 5.460164 6.747513 11.021516 2.763134 37 H 3.252202 6.374544 7.830126 10.137896 3.497058 38 H 3.752265 1.945368 4.033807 9.614905 1.929741 39 H 5.198973 3.496369 4.752032 11.357761 2.709138 40 H 7.576608 5.867037 5.273906 15.005170 4.724270 41 H 7.518786 5.168990 5.457154 13.820708 4.711580 42 H 6.402813 3.227060 2.154165 12.972644 3.908191 43 H 3.358825 7.255785 8.682411 7.738196 5.766145 44 H 7.142330 2.102566 2.149661 12.019692 4.873399 45 H 4.093839 8.330772 10.071669 5.636196 7.082031 46 H 2.452246 5.727582 7.916766 5.653465 4.738202 47 H 5.836949 9.732977 11.645756 3.491018 8.861992 48 H 4.845887 7.643978 9.863112 3.491092 7.148433 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163054 3.070240 1.395389 3.827974 4.486770 17 C 3.560773 3.635429 1.395885 3.611164 4.890498 18 C 3.665163 4.403775 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829124 20 C 4.740600 4.792197 2.440261 4.674860 6.151835 21 C 4.803708 2.523871 3.402005 5.991537 5.400927 22 C 3.912917 4.503592 6.154383 4.781116 2.437235 23 C 5.074265 5.062726 2.795202 5.183457 6.522002 24 C 4.924504 5.527313 6.982490 5.318028 3.578016 25 C 5.570224 3.465678 4.006425 6.469718 6.135867 26 C 6.153942 6.679945 8.288189 6.583039 4.722112 27 C 5.200572 5.762592 6.971109 5.365769 4.115720 28 C 7.344182 7.806672 9.382509 7.655688 5.970252 29 C 6.562178 7.034717 8.236531 6.632463 5.501239 30 C 7.522263 7.964042 9.362690 7.679840 6.298477 31 C 8.895428 9.286744 10.656455 8.982924 7.708679 32 H 1.094787 2.806605 2.638567 2.154788 2.114118 33 H 2.845096 1.092474 3.455585 4.187907 2.617943 34 H 2.745377 1.088794 2.861093 4.219335 3.076709 35 H 2.163939 4.187558 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785982 3.728874 39 H 3.745764 3.881456 2.131143 3.614356 4.907271 40 H 5.161830 5.049957 3.426965 5.636673 6.479468 41 H 5.623756 5.704730 3.426533 5.379606 7.006920 42 H 4.969323 2.862407 3.711433 6.238338 5.568109 43 H 4.949668 5.363953 7.153195 5.830698 3.498211 44 H 6.419492 4.448425 4.798488 7.183214 6.978389 45 H 6.339641 6.866916 8.569958 6.883328 4.849159 46 H 4.546825 5.147755 6.111161 4.615957 3.708904 47 H 8.285535 8.718633 10.374659 8.627659 6.868261 48 H 7.027461 7.462282 8.476173 6.967887 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439582 4.090590 6.840096 4.147093 4.710092 22 C 6.648419 7.243112 1.373371 8.011245 8.523771 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880780 7.709655 1.467740 9.232260 9.085485 25 C 4.602658 4.080863 7.279429 5.197966 4.728863 26 C 9.106531 9.076493 2.508204 10.473303 10.449351 27 C 8.053268 7.460669 2.478545 9.350374 8.835403 28 C 10.292852 10.057035 3.777478 11.649385 11.439942 29 C 9.369544 8.619355 3.758526 10.646389 9.979759 30 C 10.413987 9.856067 4.267156 11.731385 11.230696 31 C 11.753568 11.064909 5.695692 13.054035 12.426612 32 H 2.755105 3.856807 4.315359 3.989103 4.830076 33 H 4.123331 4.468719 3.612500 5.446813 5.718653 34 H 2.909210 4.161338 4.713271 4.189207 5.156161 35 H 4.551095 3.809522 4.075132 5.572796 4.968535 36 H 3.362500 2.986333 5.339820 4.149282 3.837069 37 H 4.553005 4.616685 4.323596 5.522058 5.572667 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347716 4.591191 7.109600 3.980430 5.090110 43 H 7.567211 8.278965 2.219677 8.921794 9.548362 44 H 5.483427 4.605835 7.994872 5.958156 5.140191 45 H 9.245731 9.484182 2.740927 10.617961 10.833674 46 H 7.274386 6.487863 2.665989 8.525300 7.850745 47 H 11.234237 11.094222 4.655314 12.600595 12.476502 48 H 9.696815 8.688759 4.628169 10.915090 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853822 0.000000 23 C 4.711888 8.834997 0.000000 24 C 7.859897 2.536360 9.745295 0.000000 25 C 2.089800 7.649705 5.229696 8.000076 0.000000 26 C 8.956159 3.029972 11.059051 1.403609 9.169467 27 C 7.982694 3.768178 9.669791 1.403615 7.768156 28 C 10.003116 4.411596 12.148170 2.425137 10.004586 29 C 9.138505 4.951269 10.892313 2.425992 8.732564 30 C 10.088161 5.212569 12.075767 2.799652 9.808546 31 C 11.323468 6.617428 13.335112 4.228213 10.894358 32 H 4.797789 4.233791 4.856989 5.688929 5.924570 33 H 3.247337 3.775206 6.101400 4.630873 3.889929 34 H 2.645799 4.497221 5.139895 5.981283 4.132591 35 H 6.304746 4.871473 5.719495 4.864053 6.452098 36 H 5.961841 5.803190 4.323036 6.375250 6.415447 37 H 6.876155 4.697791 5.948929 5.370470 7.496866 38 H 3.671177 5.579696 5.076068 5.536364 3.129333 39 H 4.554646 7.206486 3.375042 7.309910 4.103669 40 H 4.637372 8.530625 2.164082 9.965337 5.932467 41 H 5.520203 9.390013 2.146713 9.746081 5.204376 42 H 1.080769 6.922283 4.803371 8.247416 3.149698 43 H 7.584223 1.081200 9.807877 2.945857 8.443372 44 H 3.135141 8.478649 5.778260 8.578729 1.081214 45 H 9.135269 2.738691 11.322553 2.164547 9.573072 46 H 7.324564 4.028947 8.748521 2.148134 7.000800 47 H 10.886044 5.076700 13.148450 3.409854 10.946977 48 H 9.440735 5.892826 11.027252 3.411061 8.805921 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134353 8.076458 7.512714 8.386275 33 H 5.731536 4.910498 6.825357 6.149721 7.007712 34 H 7.024385 6.427544 8.244153 7.740389 8.562630 35 H 6.187670 4.660767 7.125538 5.841395 6.979680 36 H 7.661088 6.340303 8.715449 7.574326 8.680298 37 H 6.510412 5.573907 7.606952 6.818174 7.743865 38 H 6.874748 5.163503 7.721817 6.239476 7.448173 39 H 8.704008 6.881459 9.575352 7.946200 9.241388 40 H 11.149884 10.190485 12.375364 11.514543 12.545502 41 H 11.133037 9.363878 12.047859 10.426331 11.729276 42 H 9.279019 8.530618 10.407916 9.744382 10.622046 43 H 2.927629 4.311123 4.259505 5.312224 5.292654 44 H 9.750794 8.196450 10.477624 9.042361 10.155613 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322557 3.301125 0.000000 34 H 9.925562 2.578088 1.778482 0.000000 35 H 8.218947 3.061666 4.289299 4.727586 0.000000 36 H 9.955210 2.501238 4.743043 4.520135 1.775669 37 H 9.049743 2.483911 4.905944 4.855760 1.774303 38 H 8.613332 4.033232 2.566556 3.473929 3.486811 39 H 10.381135 4.310103 4.507687 4.621380 3.490810 40 H 13.895144 4.521077 6.126002 4.662600 6.452910 41 H 12.859394 5.808304 6.570002 6.159629 5.525933 42 H 11.905180 4.726801 3.641128 2.544268 6.711846 43 H 6.626686 5.172364 4.590710 5.262716 5.934189 44 H 11.147093 6.857673 4.779879 5.184206 7.047450 45 H 4.583095 6.842691 5.943367 7.047392 6.647478 46 H 4.597680 5.562936 4.412193 5.915231 3.817477 47 H 2.673675 8.957272 7.720347 9.090143 8.141643 48 H 2.673386 8.041530 6.636296 8.266509 6.066378 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133476 4.671952 2.394814 0.000000 40 H 4.961525 6.181011 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731747 2.501129 4.303173 42 H 6.195797 7.016031 4.496750 5.225015 4.233961 43 H 6.849209 5.674941 6.556676 8.261195 9.375902 44 H 7.091619 8.242643 3.648089 4.460366 6.723917 45 H 7.970086 6.712320 7.409547 9.223194 11.207070 46 H 5.513630 4.974545 4.242452 5.853889 9.416088 47 H 9.700357 8.515564 8.757392 10.637761 13.290271 48 H 7.821832 7.237779 6.324311 7.910281 11.839778 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432906 7.586894 0.000000 44 H 5.409548 4.166842 9.274839 0.000000 45 H 11.589673 9.337627 2.281347 10.236762 0.000000 46 H 8.334573 7.935124 4.777519 7.400580 4.298856 47 H 13.105026 11.246256 4.716267 11.429174 2.459481 48 H 10.351813 10.135713 6.332058 8.995382 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484829 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935261954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392665374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2448 949. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001280 -0.000001737 -0.000001333 2 9 0.000000857 -0.000001196 0.000001017 3 9 -0.000000669 0.000000886 0.000002670 4 8 -0.000000551 0.000000791 0.000000609 5 7 0.000000338 -0.000000476 0.000002253 6 7 0.000000158 -0.000000169 -0.000001413 7 7 -0.000000180 0.000000195 0.000002682 8 7 0.000000231 -0.000000484 0.000004066 9 7 -0.000000771 0.000001223 -0.000003391 10 6 -0.000000073 0.000000061 0.000000543 11 6 0.000000149 -0.000000237 -0.000000615 12 6 0.000000465 -0.000000746 0.000001187 13 6 -0.000000214 0.000000256 0.000001184 14 6 -0.000000380 0.000000576 -0.000001261 15 6 0.000000465 -0.000000594 -0.000001171 16 6 0.000000268 -0.000000351 0.000001288 17 6 -0.000000799 0.000001111 0.000001505 18 6 0.000000534 -0.000000695 -0.000001820 19 6 0.000000079 -0.000000174 0.000001827 20 6 -0.000000968 0.000001340 0.000001993 21 6 0.000000589 -0.000000932 0.000003219 22 6 0.000001129 -0.000001552 -0.000001930 23 6 -0.000000537 0.000000676 0.000002205 24 6 0.000000218 -0.000000308 -0.000002181 25 6 -0.000000123 0.000000166 0.000003663 26 6 0.000000578 -0.000000753 -0.000002791 27 6 -0.000000360 0.000000557 -0.000001875 28 6 0.000000336 -0.000000327 -0.000003205 29 6 -0.000000561 0.000000961 -0.000002180 30 6 -0.000000241 0.000000497 -0.000002810 31 6 -0.000000753 0.000000845 -0.000003047 32 1 0.000000515 -0.000000735 -0.000000568 33 1 0.000000568 -0.000000805 0.000000873 34 1 0.000000947 -0.000001341 0.000001113 35 1 -0.000000742 0.000001062 -0.000001305 36 1 -0.000000582 0.000000837 -0.000000891 37 1 -0.000000215 0.000000348 -0.000002074 38 1 -0.000000595 0.000000804 0.000001288 39 1 -0.000001173 0.000001612 0.000001326 40 1 0.000000453 -0.000000677 0.000001981 41 1 -0.000001455 0.000002002 0.000002265 42 1 0.000001031 -0.000001516 0.000003076 43 1 0.000001511 -0.000002110 -0.000002205 44 1 -0.000000583 0.000000726 0.000004215 45 1 0.000001061 -0.000001419 -0.000003022 46 1 -0.000000655 0.000000920 -0.000001439 47 1 0.000000560 -0.000000735 -0.000003561 48 1 -0.000001136 0.000001615 -0.000001964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001454 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 0.000000024 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 Trust test= 0.00D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.07960347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A71 2.07534 0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34133 D8 3.00614 -0.00000 0.00000 -0.00000 -0.00000 3.00613 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01167 D11 1.06826 -0.00000 0.00000 -0.00000 -0.00000 1.06825 D12 3.13611 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D13 1.94710 -0.00000 0.00000 -0.00000 -0.00000 1.94710 D14 -2.25615 -0.00000 0.00000 -0.00000 -0.00000 -2.25616 D15 -0.18830 -0.00000 0.00000 -0.00000 -0.00000 -0.18830 D16 -0.02039 0.00000 0.00000 0.00000 0.00000 -0.02039 D17 3.12985 -0.00000 0.00000 -0.00000 -0.00000 3.12985 D18 -2.99381 0.00000 0.00000 0.00000 0.00000 -2.99381 D19 0.15643 0.00000 0.00000 0.00000 0.00000 0.15643 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12686 -0.00000 0.00000 -0.00000 -0.00000 3.12686 D22 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D23 -3.12777 -0.00000 0.00000 -0.00000 -0.00000 -3.12777 D24 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D25 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 0.01769 -0.00000 0.00000 -0.00000 -0.00000 0.01769 D27 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13301 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D30 -0.93648 -0.00000 0.00000 -0.00000 -0.00000 -0.93648 D31 1.22130 -0.00000 0.00000 -0.00000 -0.00000 1.22130 D32 -3.01178 -0.00000 0.00000 -0.00000 -0.00000 -3.01178 D33 -3.00713 -0.00000 0.00000 -0.00000 -0.00000 -3.00713 D34 -0.84935 0.00000 0.00000 -0.00000 -0.00000 -0.84935 D35 1.20075 -0.00000 0.00000 -0.00000 -0.00000 1.20075 D36 1.16897 0.00000 0.00000 -0.00000 -0.00000 1.16897 D37 -2.95643 0.00000 0.00000 -0.00000 -0.00000 -2.95643 D38 -0.90633 -0.00000 0.00000 -0.00000 -0.00000 -0.90633 D39 1.23636 0.00000 0.00000 0.00000 0.00000 1.23636 D40 -0.84474 0.00000 0.00000 0.00000 0.00000 -0.84473 D41 -2.95500 0.00000 0.00000 0.00000 0.00000 -2.95500 D42 -2.98963 0.00000 0.00000 0.00000 0.00000 -2.98963 D43 1.21246 0.00000 0.00000 0.00000 0.00000 1.21246 D44 -0.89780 0.00000 0.00000 0.00000 0.00000 -0.89780 D45 -0.88603 -0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.96712 -0.00000 0.00000 0.00000 0.00000 -2.96712 D47 1.20580 -0.00000 0.00000 0.00000 0.00000 1.20580 D48 -3.05703 0.00000 0.00000 -0.00000 -0.00000 -3.05703 D49 0.07323 0.00000 0.00000 -0.00000 -0.00000 0.07323 D50 1.15573 -0.00000 0.00000 -0.00000 -0.00000 1.15573 D51 -1.99719 -0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.95578 0.00000 0.00000 -0.00000 -0.00000 -0.95578 D53 2.17448 0.00000 0.00000 -0.00000 -0.00000 2.17448 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11578 D55 -0.98277 -0.00000 0.00000 -0.00000 -0.00000 -0.98277 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07507 D57 -1.05355 0.00000 0.00000 -0.00000 -0.00000 -1.05355 D58 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D59 1.03879 0.00000 0.00000 -0.00000 -0.00000 1.03879 D60 -3.12176 -0.00000 0.00000 -0.00000 -0.00000 -3.12176 D61 1.06287 -0.00000 0.00000 -0.00000 -0.00000 1.06287 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87920 -0.00000 0.00000 -0.00001 -0.00001 1.87919 D64 -1.25125 -0.00000 0.00000 -0.00001 -0.00001 -1.25126 D65 -2.23764 -0.00000 0.00000 -0.00001 -0.00001 -2.23765 D66 0.91510 -0.00000 0.00000 -0.00001 -0.00001 0.91509 D67 -0.15525 -0.00000 0.00000 -0.00001 -0.00001 -0.15526 D68 2.99749 -0.00000 0.00000 -0.00001 -0.00001 2.99748 D69 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D70 3.12623 0.00000 0.00000 0.00000 0.00000 3.12623 D71 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D73 -3.12844 0.00000 0.00000 -0.00000 -0.00000 -3.12844 D74 0.01973 -0.00000 0.00000 -0.00000 -0.00000 0.01973 D75 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D77 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D79 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D80 -3.13630 -0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D84 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D85 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D86 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12642 D87 3.13050 0.00000 0.00000 0.00000 0.00000 3.13050 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96768 -0.00000 0.00000 -0.00003 -0.00003 -2.96770 D90 0.17596 -0.00000 0.00000 -0.00003 -0.00003 0.17593 D91 0.18849 -0.00000 0.00000 -0.00003 -0.00003 0.18846 D92 -2.95106 -0.00000 0.00000 -0.00003 -0.00003 -2.95109 D93 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.766367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633118 2.627137 2 9 0 -3.562615 -1.017889 1.751500 3 9 0 -6.953653 -0.906178 -1.480705 4 8 0 -0.769904 0.275561 -1.203626 5 7 0 -2.138747 1.986178 0.763999 6 7 0 1.556315 -1.068446 0.257635 7 7 0 -1.855257 2.696686 -0.349358 8 7 0 -3.726389 3.486124 0.631543 9 7 0 8.613572 0.928090 -1.745835 10 6 0 -1.497814 -0.216162 -0.101789 11 6 0 -0.873092 -1.582562 0.305069 12 6 0 -1.381775 0.793726 1.068045 13 6 0 -2.971743 -0.418640 -0.466323 14 6 0 -0.802278 -2.536243 -0.888872 15 6 0 0.489298 -1.406002 0.914280 16 6 0 -3.934333 -0.803307 0.467787 17 6 0 -3.417789 -0.208293 -1.772192 18 6 0 2.655890 -0.964236 1.077972 19 6 0 -5.274495 -0.973796 0.158913 20 6 0 -4.752356 -0.368204 -2.134180 21 6 0 -3.260878 2.458873 1.325305 22 6 0 2.411824 -1.233725 2.402342 23 6 0 -5.660371 -0.748564 -1.155949 24 6 0 3.943022 -0.572129 0.491623 25 6 0 -2.836149 3.584627 -0.383363 26 6 0 5.139552 -0.645116 1.221765 27 6 0 3.982850 -0.109164 -0.832844 28 6 0 6.342448 -0.258817 0.652503 29 6 0 5.180365 0.278295 -1.413948 30 6 0 6.367814 0.206431 -0.671253 31 6 0 7.605535 0.603996 -1.263518 32 1 0 -1.531104 -2.008903 1.069146 33 1 0 -0.331256 1.063730 1.198450 34 1 0 -1.765294 0.383510 2.000840 35 1 0 -0.133751 -2.135238 -1.652112 36 1 0 -1.794007 -2.674812 -1.327442 37 1 0 -0.424511 -3.511286 -0.570401 38 1 0 -0.985363 1.225227 -1.278093 39 1 0 -2.686364 0.082967 -2.517839 40 1 0 -5.988726 -1.269229 0.918741 41 1 0 -5.088818 -0.202964 -3.151952 42 1 0 -3.686957 2.035992 2.224021 43 1 0 3.095115 -1.209373 3.239906 44 1 0 -2.900658 4.328060 -1.165777 45 1 0 5.137210 -1.017644 2.241109 46 1 0 3.057377 -0.055809 -1.396106 47 1 0 7.264101 -0.319610 1.222224 48 1 0 5.204004 0.638205 -2.437601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545741 4.266734 6.301749 0.000000 5 N 4.998346 3.467993 6.048780 2.944740 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820852 7 N 5.869876 4.596383 6.344621 2.787403 1.350834 8 N 7.094535 4.644057 5.845438 4.734593 2.188148 9 N 9.345255 12.817087 15.677159 9.421751 11.091942 10 C 3.815812 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105568 6.373359 2.395711 3.814237 12 C 3.593750 2.916354 6.358587 2.409019 1.444781 13 C 4.998342 2.372123 4.137907 2.423556 2.826787 14 C 3.952738 4.110527 6.391150 2.829551 4.997042 15 C 1.749197 4.155667 7.834750 2.983081 4.293727 16 C 5.234937 1.353564 3.594927 3.737806 3.330630 17 C 6.233199 3.618401 3.615846 2.751123 3.589417 18 C 2.536747 6.255104 9.944523 4.298703 5.638445 19 C 6.554623 2.338549 2.347869 4.869163 4.354365 20 C 7.394289 4.115347 2.358422 4.140083 4.557796 21 C 5.883935 3.515759 5.730083 4.167409 1.340777 22 C 1.712540 6.013661 10.143841 5.040272 5.810305 23 C 7.505852 3.595327 1.342716 4.996777 4.854570 24 C 3.975753 7.623686 11.078773 5.079775 6.603563 25 C 7.016612 5.125285 6.190745 3.986492 2.087547 26 C 4.702805 8.726242 12.394238 6.453823 7.752864 27 C 4.966829 8.027369 10.984628 4.782693 6.664406 28 C 6.077177 9.994712 13.481690 7.369960 8.774001 29 C 6.285541 9.388283 12.191876 5.953985 7.824942 30 C 6.759532 10.294762 13.392334 7.157877 8.808464 31 C 8.184087 11.681114 14.638913 8.382090 10.048497 32 H 2.797450 2.361092 6.092765 3.311147 4.052532 33 H 3.241727 3.883386 7.410436 2.565851 2.075255 34 H 3.293172 2.292695 6.379931 3.357240 2.058589 35 H 4.400684 4.958846 6.931885 2.533333 5.181088 36 H 4.822418 3.918323 5.456510 3.125511 5.120332 37 H 3.893453 4.632057 7.088367 3.854929 5.911120 38 H 5.145227 4.566424 6.340696 0.976644 2.465660 39 H 6.426914 4.495215 4.501535 2.331752 3.833087 40 H 6.972800 2.577338 2.611558 5.841825 5.044200 41 H 8.346997 5.199734 2.600997 4.762141 5.369352 42 H 5.780645 3.092722 5.749145 4.832917 2.128638 43 H 2.449416 6.824764 11.106478 6.073580 6.613243 44 H 7.958333 6.125998 6.627458 4.578678 3.128731 45 H 4.435367 8.713591 12.651217 6.959351 8.009016 46 H 4.893291 7.393059 10.047438 3.846418 5.986274 47 H 6.780830 10.862113 14.484282 8.413334 9.692274 48 H 7.109438 9.856208 12.292657 6.110792 8.123009 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985047 2.255330 0.000000 9 N 7.602955 10.708616 12.824590 0.000000 10 C 3.191124 2.945122 4.383064 10.307876 0.000000 11 C 2.483664 4.439018 5.825759 10.025287 1.556553 12 C 3.571670 2.419601 3.596771 10.384745 1.549791 13 C 4.631379 3.311416 4.125771 11.733301 1.531780 14 C 3.005306 5.365015 6.865202 10.069469 2.546771 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501061 4.152136 4.297590 12.858762 2.570171 17 C 5.440751 3.592334 4.418359 12.084937 2.544919 18 C 1.375819 5.982480 7.793491 6.859209 4.382317 19 C 6.832179 5.042020 4.744566 14.146506 3.860738 20 C 6.783100 4.579555 4.853625 13.434255 3.840023 21 C 6.065249 2.199277 1.324105 12.360330 3.507251 22 C 2.314948 6.420901 7.942945 7.768043 4.753038 23 C 7.360782 5.196078 4.986782 14.384178 4.326846 24 C 2.448970 6.709131 8.678068 5.391745 5.484665 25 C 6.430840 1.323535 1.353612 11.832566 4.039360 26 C 3.734748 7.909705 9.799002 4.832229 6.781624 27 C 2.827973 6.495386 8.631506 4.832498 5.530240 28 C 4.870163 8.771607 10.742742 3.509812 7.876577 29 C 4.212082 7.515447 9.685271 3.509885 6.823805 30 C 5.063464 8.597900 10.693297 2.592093 7.897529 31 C 6.457866 9.732504 11.845270 1.163531 9.213752 32 H 3.327937 4.925423 5.933473 10.929981 2.141521 33 H 2.999038 2.717505 4.209075 9.417916 2.165549 34 H 4.022441 3.298834 3.917536 11.047851 2.202771 35 H 2.764326 5.292281 7.051371 9.268679 2.819046 36 H 4.039497 5.460164 6.747508 11.021509 2.763135 37 H 3.252196 6.374544 7.830123 10.137881 3.497058 38 H 3.752269 1.945368 4.033806 9.614917 1.929741 39 H 5.198974 3.496366 4.752025 11.357762 2.709139 40 H 7.576610 5.867036 5.273901 15.005175 4.724269 41 H 7.518786 5.168987 5.457144 13.820707 4.711580 42 H 6.402821 3.227060 2.154165 12.972672 3.908189 43 H 3.358825 7.255777 8.682407 7.738199 5.766141 44 H 7.142337 2.102566 2.149661 12.019723 4.873397 45 H 4.093844 8.330747 10.071644 5.636196 7.082025 46 H 2.452240 5.727642 7.916826 5.653465 4.738221 47 H 5.836951 9.732964 11.645745 3.491017 8.861989 48 H 4.845883 7.644035 9.863175 3.491092 7.148449 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403779 5.861124 4.277687 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829124 20 C 4.740600 4.792196 2.440261 4.674858 6.151835 21 C 4.803707 2.523871 3.402001 5.991534 5.400928 22 C 3.912917 4.503588 6.154381 4.781119 2.437235 23 C 5.074265 5.062726 2.795203 5.183455 6.522002 24 C 4.924504 5.527322 6.982492 5.318025 3.578016 25 C 5.570222 3.465677 4.006421 6.469716 6.135866 26 C 6.153945 6.679941 8.288187 6.583046 4.722114 27 C 5.200569 5.762620 6.971117 5.365752 4.115718 28 C 7.344184 7.806673 9.382508 7.655691 5.970253 29 C 6.562176 7.034745 8.236539 6.632446 5.501237 30 C 7.522262 7.964057 9.362693 7.679833 6.298477 31 C 8.895427 9.286761 10.656459 8.982916 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088794 2.861094 4.219336 3.076711 35 H 2.163940 4.187559 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093194 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418201 2.703141 3.785983 3.728873 39 H 3.745765 3.881456 2.131143 3.614357 4.907271 40 H 5.161829 5.049957 3.426965 5.636669 6.479469 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969320 2.862406 3.711429 6.238334 5.568110 43 H 4.949668 5.363948 7.153192 5.830700 3.498211 44 H 6.419491 4.448424 4.798483 7.183211 6.978388 45 H 6.339646 6.866899 8.569954 6.883345 4.849163 46 H 4.546819 5.147798 6.111173 4.615926 3.708900 47 H 8.285537 8.718627 10.374656 8.627667 6.868262 48 H 7.027457 7.462321 8.476184 6.967862 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090585 6.840102 4.147089 4.710086 22 C 6.648419 7.243110 1.373371 8.011245 8.523769 23 C 2.370385 2.387640 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085485 25 C 4.602655 4.080857 7.279433 5.197963 4.728856 26 C 9.106530 9.076491 2.508205 10.473303 10.449349 27 C 8.053276 7.460674 2.478545 9.350380 8.835406 28 C 10.292852 10.057033 3.777479 11.649386 11.439940 29 C 9.369552 8.619359 3.758526 10.646395 9.979761 30 C 10.413991 9.856068 4.267157 11.731388 11.230696 31 C 11.753573 11.064910 5.695692 13.054038 12.426613 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468718 3.612506 5.446813 5.718652 34 H 2.909212 4.161339 4.713276 4.189208 5.156162 35 H 4.551091 3.809520 4.075132 5.572792 4.968532 36 H 3.362495 2.986333 5.339820 4.149277 3.837068 37 H 4.553003 4.616685 4.323594 5.522056 5.572666 38 H 3.982395 2.866323 4.858345 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347712 4.591186 7.109606 3.980424 5.090104 43 H 7.567210 8.278962 2.219678 8.921793 9.548359 44 H 5.483424 4.605829 7.994875 5.958152 5.140183 45 H 9.245728 9.484178 2.740928 10.617959 10.833671 46 H 7.274398 6.487871 2.665988 8.525308 7.850750 47 H 11.234235 11.094218 4.655314 12.600594 12.476499 48 H 9.696826 8.688765 4.628169 10.915099 10.011695 21 22 23 24 25 21 C 0.000000 22 C 6.853820 0.000000 23 C 4.711883 8.834996 0.000000 24 C 7.859909 2.536360 9.745296 0.000000 25 C 2.089800 7.649699 5.229690 8.000087 0.000000 26 C 8.956154 3.029971 11.059050 1.403609 9.169459 27 C 7.982732 3.768180 9.669795 1.403615 7.768196 28 C 10.003118 4.411596 12.148169 2.425137 10.004585 29 C 9.138545 4.951272 10.892317 2.425992 8.732608 30 C 10.088183 5.212571 12.075768 2.799652 9.808569 31 C 11.323493 6.617430 13.335114 4.228213 10.894384 32 H 4.797786 4.233792 4.856990 5.688929 5.924568 33 H 3.247338 3.775201 6.101399 4.630884 3.889929 34 H 2.645799 4.497218 5.139896 5.981292 4.132591 35 H 6.304743 4.871476 5.719491 4.864051 6.452095 36 H 5.961837 5.803192 4.323033 6.375248 6.415444 37 H 6.876153 4.697795 5.948928 5.370464 7.496864 38 H 3.671176 5.579689 5.076068 5.536368 3.129332 39 H 4.554641 7.206482 3.375042 7.309910 4.103662 40 H 4.637369 8.530626 2.164082 9.965340 5.932464 41 H 5.520197 9.390010 2.146713 9.746080 5.204368 42 H 1.080769 6.922282 4.803365 8.247429 3.149698 43 H 7.584219 1.081200 9.807876 2.945859 8.443365 44 H 3.135141 8.478643 5.778254 8.578740 1.081214 45 H 9.135247 2.738688 11.322551 2.164548 9.573046 46 H 7.324620 4.028950 8.748527 2.148133 7.000862 47 H 10.886035 5.076699 13.148448 3.409854 10.946964 48 H 9.440790 5.892829 11.027258 3.411061 8.805984 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810349 6.134350 8.076460 7.512712 8.386274 33 H 5.731530 4.910533 6.825357 6.149755 7.007730 34 H 7.024382 6.427569 8.244154 7.740415 8.562645 35 H 6.187678 4.660748 7.125542 5.841377 6.979674 36 H 7.661094 6.340288 8.715452 7.574311 8.680292 37 H 6.510421 5.573879 7.606956 6.818146 7.743853 38 H 6.874741 5.163524 7.721813 6.239498 7.448182 39 H 8.704006 6.881463 9.575350 7.946204 9.241388 40 H 11.149884 10.190491 12.375365 11.514550 12.545506 41 H 11.133035 9.363879 12.047856 10.426332 11.729275 42 H 9.279015 8.530653 10.407919 9.744420 10.622068 43 H 2.927627 4.311127 4.259505 5.312229 5.292658 44 H 9.750786 8.196492 10.477623 9.042407 10.155636 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322577 3.301125 0.000000 34 H 9.925578 2.578088 1.778482 0.000000 35 H 8.218939 3.061666 4.289301 4.727587 0.000000 36 H 9.955203 2.501237 4.743044 4.520135 1.775669 37 H 9.049729 2.483912 4.905945 4.855761 1.774302 38 H 8.613343 4.033232 2.566554 3.473929 3.486812 39 H 10.381136 4.310106 4.507686 4.621381 3.490809 40 H 13.895148 4.521076 6.126002 4.662602 6.452905 41 H 12.859393 5.808306 6.570001 6.159629 5.525929 42 H 11.905205 4.726797 3.641129 2.544267 6.711843 43 H 6.626690 5.172364 4.590704 5.262712 5.934193 44 H 11.147121 6.857671 4.779879 5.184206 7.047447 45 H 4.583094 6.842696 5.943346 7.047377 6.647497 46 H 4.597680 5.562931 4.412246 5.915269 3.817442 47 H 2.673674 8.957274 7.720339 9.090137 8.141653 48 H 2.673386 8.041525 6.636342 8.266544 6.066350 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133479 4.671954 2.394814 0.000000 40 H 4.961519 6.181008 6.006832 4.954202 0.000000 41 H 4.504958 6.274166 4.731746 2.501128 4.303173 42 H 6.195791 7.016028 4.496749 5.225011 4.233956 43 H 6.849211 5.674945 6.556668 8.261191 9.375903 44 H 7.091616 8.242640 3.648087 4.460359 6.723913 45 H 7.970102 6.712345 7.409531 9.223190 11.207069 46 H 5.513603 4.974500 4.242491 5.853897 9.416097 47 H 9.700365 8.515576 8.757383 10.637757 13.290270 48 H 7.821809 7.237740 6.324343 7.910287 11.839786 41 42 43 44 45 41 H 0.000000 42 H 5.989927 0.000000 43 H 10.432904 7.586891 0.000000 44 H 5.409539 4.166842 9.274832 0.000000 45 H 11.589670 9.337606 2.281338 10.236734 0.000000 46 H 8.334576 7.935175 4.777525 7.400644 4.298856 47 H 13.105023 11.246249 4.716265 11.429160 2.459480 48 H 10.351814 10.135764 6.332064 8.995450 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1935572229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1392975455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3021 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2394 720. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001199 -0.000001723 -0.000001416 2 9 0.000000772 -0.000001208 0.000001013 3 9 -0.000000705 0.000000878 0.000002665 4 8 -0.000000528 0.000000693 0.000000485 5 7 0.000000318 -0.000000581 0.000002448 6 7 0.000000179 -0.000000129 -0.000001373 7 7 -0.000000187 0.000000226 0.000002629 8 7 0.000000348 -0.000000447 0.000004085 9 7 -0.000000900 0.000001197 -0.000003347 10 6 -0.000000023 -0.000000002 0.000000649 11 6 0.000000147 -0.000000216 -0.000000660 12 6 0.000000589 -0.000000705 0.000001230 13 6 -0.000000222 0.000000249 0.000001030 14 6 -0.000000392 0.000000523 -0.000001267 15 6 0.000000481 -0.000000625 -0.000001041 16 6 0.000000190 -0.000000365 0.000001381 17 6 -0.000000786 0.000001111 0.000001500 18 6 0.000000420 -0.000000728 -0.000001901 19 6 0.000000152 -0.000000171 0.000001903 20 6 -0.000001005 0.000001336 0.000001996 21 6 0.000000605 -0.000000970 0.000003099 22 6 0.000001165 -0.000001576 -0.000001860 23 6 -0.000000475 0.000000703 0.000002159 24 6 0.000000318 -0.000000278 -0.000002141 25 6 -0.000000314 0.000000276 0.000003680 26 6 0.000000598 -0.000000775 -0.000002767 27 6 -0.000000430 0.000000592 -0.000001982 28 6 0.000000238 -0.000000482 -0.000002864 29 6 -0.000000813 0.000000966 -0.000002245 30 6 -0.000000380 0.000000496 -0.000002823 31 6 -0.000000264 0.000000980 -0.000003251 32 1 0.000000567 -0.000000726 -0.000000573 33 1 0.000000551 -0.000000796 0.000000900 34 1 0.000000923 -0.000001352 0.000001069 35 1 -0.000000725 0.000001084 -0.000001312 36 1 -0.000000566 0.000000844 -0.000000873 37 1 -0.000000228 0.000000370 -0.000002073 38 1 -0.000000612 0.000000837 0.000001298 39 1 -0.000001149 0.000001598 0.000001347 40 1 0.000000447 -0.000000678 0.000001996 41 1 -0.000001469 0.000001999 0.000002243 42 1 0.000001030 -0.000001458 0.000003040 43 1 0.000001551 -0.000002105 -0.000002222 44 1 -0.000000576 0.000000724 0.000004210 45 1 0.000001072 -0.000001450 -0.000003065 46 1 -0.000000612 0.000000950 -0.000001426 47 1 0.000000637 -0.000000760 -0.000003550 48 1 -0.000001136 0.000001673 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004210 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000043 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= 3.32D-11 DEPred=-5.77D-12 R=-5.76D+00 Trust test=-5.76D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.73304525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.268135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633133 2.627138 2 9 0 -3.562614 -1.017871 1.751509 3 9 0 -6.953660 -0.906179 -1.480687 4 8 0 -0.769906 0.275541 -1.203640 5 7 0 -2.138735 1.986181 0.763979 6 7 0 1.556311 -1.068446 0.257638 7 7 0 -1.855247 2.696679 -0.349385 8 7 0 -3.726366 3.486139 0.631522 9 7 0 8.613561 0.928128 -1.745820 10 6 0 -1.497813 -0.216170 -0.101795 11 6 0 -0.873095 -1.582568 0.305073 12 6 0 -1.381767 0.793728 1.068031 13 6 0 -2.971744 -0.418646 -0.466322 14 6 0 -0.802282 -2.536257 -0.888862 15 6 0 0.489296 -1.406008 0.914283 16 6 0 -3.934333 -0.803300 0.467796 17 6 0 -3.417794 -0.208311 -1.772192 18 6 0 2.655888 -0.964242 1.077973 19 6 0 -5.274497 -0.973787 0.158926 20 6 0 -4.752362 -0.368220 -2.134174 21 6 0 -3.260858 2.458888 1.325288 22 6 0 2.411825 -1.233740 2.402342 23 6 0 -5.660376 -0.748566 -1.155937 24 6 0 3.943018 -0.572128 0.491626 25 6 0 -2.836132 3.584628 -0.383391 26 6 0 5.139556 -0.645165 1.221751 27 6 0 3.982836 -0.109106 -0.832821 28 6 0 6.342450 -0.258857 0.652493 29 6 0 5.180350 0.278363 -1.413922 30 6 0 6.367807 0.206451 -0.671243 31 6 0 7.605527 0.604025 -1.263504 32 1 0 -1.531107 -2.008902 1.069153 33 1 0 -0.331246 1.063728 1.198431 34 1 0 -1.765286 0.383520 2.000829 35 1 0 -0.133753 -2.135259 -1.652104 36 1 0 -1.794012 -2.674826 -1.327432 37 1 0 -0.424519 -3.511299 -0.570383 38 1 0 -0.985362 1.225208 -1.278113 39 1 0 -2.686369 0.082939 -2.517844 40 1 0 -5.988726 -1.269209 0.918760 41 1 0 -5.088828 -0.202990 -3.151947 42 1 0 -3.686935 2.036018 2.224010 43 1 0 3.095118 -1.209390 3.239905 44 1 0 -2.900640 4.328055 -1.165809 45 1 0 5.137219 -1.017742 2.241077 46 1 0 3.057358 -0.055714 -1.396071 47 1 0 7.264109 -0.319689 1.222200 48 1 0 5.203983 0.638318 -2.437559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454817 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545753 4.266735 6.301748 0.000000 5 N 4.998361 3.467993 6.048783 2.944741 0.000000 6 N 2.562173 5.332692 8.687216 3.058255 4.820840 7 N 5.869892 4.596383 6.344624 2.787404 1.350834 8 N 7.094549 4.644060 5.845452 4.734597 2.188148 9 N 9.345254 12.817077 15.677161 9.421746 11.091909 10 C 3.815820 2.888055 5.669544 1.409145 2.451671 11 C 2.840293 3.105571 6.373360 2.395711 3.814237 12 C 3.593764 2.916355 6.358588 2.409020 1.444781 13 C 4.998345 2.372124 4.137907 2.423556 2.826789 14 C 3.952732 4.110533 6.391155 2.829548 4.997043 15 C 1.749197 4.155667 7.834750 2.983085 4.293726 16 C 5.234938 1.353564 3.594927 3.737806 3.330631 17 C 6.233202 3.618401 3.615846 2.751122 3.589421 18 C 2.536747 6.255101 9.944522 4.298707 5.638439 19 C 6.554623 2.338548 2.347869 4.869163 4.354366 20 C 7.394291 4.115347 2.358422 4.140082 4.557800 21 C 5.883947 3.515761 5.730092 4.167412 1.340777 22 C 1.712541 6.013659 10.143842 5.040282 5.810312 23 C 7.505852 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623680 11.078773 5.079776 6.603548 25 C 7.016628 5.125287 6.190754 3.986496 2.087547 26 C 4.702805 8.726242 12.394239 6.453833 7.752874 27 C 4.966827 8.027355 10.984626 4.782679 6.664355 28 C 6.077176 9.994710 13.481692 7.369967 8.774002 29 C 6.285540 9.388269 12.191874 5.953971 7.824890 30 C 6.759531 10.294753 13.392334 7.157874 8.808436 31 C 8.184085 11.681105 14.638914 8.382086 10.048466 32 H 2.797448 2.361095 6.092763 3.311146 4.052533 33 H 3.241744 3.883386 7.410437 2.565853 2.075255 34 H 3.293184 2.292694 6.379930 3.357240 2.058589 35 H 4.400678 4.958852 6.931894 2.533331 5.181088 36 H 4.822413 3.918332 5.456517 3.125505 5.120333 37 H 3.893441 4.632063 7.088370 3.854927 5.911120 38 H 5.145241 4.566425 6.340696 0.976645 2.465661 39 H 6.426918 4.495215 4.501535 2.331750 3.833092 40 H 6.972799 2.577337 2.611558 5.841825 5.044200 41 H 8.346999 5.199734 2.600997 4.762140 5.369356 42 H 5.780656 3.092726 5.749156 4.832920 2.128638 43 H 2.449418 6.824763 11.106478 6.073592 6.613252 44 H 7.958349 6.126000 6.627467 4.578682 3.128731 45 H 4.435367 8.713596 12.651219 6.959366 8.009050 46 H 4.893289 7.393040 10.047435 3.846390 5.986195 47 H 6.780830 10.862115 14.484285 8.413346 9.692289 48 H 7.109436 9.856189 12.292654 6.110770 8.122935 6 7 8 9 10 6 N 0.000000 7 N 5.116969 0.000000 8 N 6.985035 2.255330 0.000000 9 N 7.602955 10.708583 12.824546 0.000000 10 C 3.191119 2.945123 4.383069 10.307867 0.000000 11 C 2.483664 4.439019 5.825763 10.025288 1.556553 12 C 3.571657 2.419602 3.596771 10.384720 1.549791 13 C 4.631377 3.311418 4.125780 11.733296 1.531780 14 C 3.005311 5.365016 6.865209 10.069481 2.546771 15 C 1.297557 4.891398 6.464121 8.861605 2.529176 16 C 5.501059 4.152137 4.297598 12.858756 2.570172 17 C 5.440750 3.592339 4.418372 12.084937 2.544919 18 C 1.375819 5.982477 7.793483 6.859209 4.382316 19 C 6.832177 5.042021 4.744575 14.146502 3.860738 20 C 6.783100 4.579559 4.853641 13.434257 3.840023 21 C 6.065236 2.199277 1.324105 12.360290 3.507254 22 C 2.314948 6.420911 7.942950 7.768041 4.753043 23 C 7.360781 5.196080 4.986796 14.384177 4.326846 24 C 2.448970 6.709119 8.678050 5.391744 5.484661 25 C 6.430830 1.323535 1.353611 11.832527 4.039363 26 C 3.734745 7.909719 9.799011 4.832230 6.781628 27 C 2.827978 6.495333 8.631448 4.832498 5.530224 28 C 4.870161 8.771612 10.742741 3.509813 7.876579 29 C 4.212085 7.515392 9.685208 3.509885 6.823790 30 C 5.063464 8.597874 10.693263 2.592093 7.897522 31 C 6.457867 9.732474 11.845231 1.163531 9.213744 32 H 3.327937 4.925425 5.933478 10.929982 2.141521 33 H 2.999022 2.717506 4.209074 9.417886 2.165549 34 H 4.022428 3.298834 3.917536 11.047825 2.202770 35 H 2.764330 5.292281 7.051378 9.268691 2.819046 36 H 4.039500 5.460164 6.747517 11.021520 2.763134 37 H 3.252205 6.374544 7.830129 10.137902 3.497058 38 H 3.752264 1.945369 4.033809 9.614902 1.929741 39 H 5.198973 3.496372 4.752038 11.357764 2.709138 40 H 7.576608 5.867036 5.273909 15.005169 4.724270 41 H 7.518787 5.168992 5.457161 13.820712 4.711580 42 H 6.402808 3.227060 2.154164 12.972632 3.908193 43 H 3.358825 7.255790 8.682413 7.738194 5.766147 44 H 7.142328 2.102566 2.149661 12.019682 4.873401 45 H 4.093837 8.330786 10.071681 5.636197 7.082035 46 H 2.452248 5.727557 7.916740 5.653465 4.738194 47 H 5.836948 9.732985 11.645761 3.491019 8.861995 48 H 4.845888 7.643954 9.863086 3.491092 7.148427 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163055 3.070240 1.395389 3.827976 4.486769 17 C 3.560773 3.635430 1.395885 3.611164 4.890498 18 C 3.665163 4.403772 5.861123 4.277688 2.217222 19 C 4.445707 4.370804 2.449854 4.851791 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803709 2.523871 3.402008 5.991539 5.400926 22 C 3.912917 4.503593 6.154383 4.781115 2.437235 23 C 5.074266 5.062727 2.795202 5.183459 6.522002 24 C 4.924504 5.527309 6.982490 5.318029 3.578016 25 C 5.570225 3.465678 4.006428 6.469720 6.135868 26 C 6.153941 6.679947 8.288190 6.583035 4.722111 27 C 5.200573 5.762579 6.971107 5.365777 4.115720 28 C 7.344181 7.806672 9.382510 7.655686 5.970252 29 C 6.562180 7.034705 8.236529 6.632470 5.501239 30 C 7.522263 7.964035 9.362690 7.679842 6.298477 31 C 8.895429 9.286737 10.656454 8.982927 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114117 33 H 2.845096 1.092474 3.455585 4.187907 2.617943 34 H 2.745377 1.088793 2.861092 4.219335 3.076707 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686804 1.093193 3.442191 37 H 2.165098 4.704677 4.007954 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785981 3.728876 39 H 3.745762 3.881457 2.131142 3.614354 4.907271 40 H 5.161830 5.049957 3.426965 5.636676 6.479468 41 H 5.623755 5.704731 3.426533 5.379606 7.006921 42 H 4.969324 2.862407 3.711436 6.238341 5.568108 43 H 4.949668 5.363955 7.153196 5.830696 3.498211 44 H 6.419494 4.448425 4.798490 7.183216 6.978390 45 H 6.339638 6.866923 8.569960 6.883319 4.849157 46 H 4.546827 5.147736 6.111157 4.615970 3.708905 47 H 8.285534 8.718637 10.374661 8.627654 6.868260 48 H 7.027463 7.462265 8.476170 6.967898 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751628 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439583 4.090594 6.840093 4.147095 4.710096 22 C 6.648419 7.243114 1.373371 8.011244 8.523772 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880779 7.709656 1.467740 9.232259 9.085486 25 C 4.602659 4.080867 7.279429 5.197968 4.728867 26 C 9.106531 9.076495 2.508204 10.473303 10.449353 27 C 8.053265 7.460669 2.478545 9.350372 8.835404 28 C 10.292852 10.057037 3.777478 11.649386 11.439944 29 C 9.369541 8.619355 3.758526 10.646387 9.979760 30 C 10.413985 9.856069 4.267156 11.731384 11.230698 31 C 11.753567 11.064911 5.695692 13.054034 12.426615 32 H 2.755105 3.856806 4.315358 3.989103 4.830075 33 H 4.123331 4.468720 3.612497 5.446813 5.718654 34 H 2.909210 4.161338 4.713268 4.189207 5.156161 35 H 4.551098 3.809524 4.075132 5.572799 4.968538 36 H 3.362503 2.986332 5.339820 4.149286 3.837069 37 H 4.553007 4.616684 4.323597 5.522060 5.572667 38 H 3.982395 2.866324 4.858347 5.029646 4.178773 39 H 3.355127 1.084346 6.524278 3.870423 2.149203 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404480 1.084606 42 H 3.347719 4.591196 7.109596 3.980433 5.090115 43 H 7.567211 8.278967 2.219677 8.921793 9.548363 44 H 5.483429 4.605840 7.994872 5.958158 5.140196 45 H 9.245733 9.484184 2.740926 10.617962 10.833675 46 H 7.274382 6.487862 2.665989 8.525297 7.850745 47 H 11.234238 11.094225 4.655314 12.600596 12.476505 48 H 9.696812 8.688758 4.628170 10.915088 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853823 0.000000 23 C 4.711892 8.834997 0.000000 24 C 7.859891 2.536359 9.745295 0.000000 25 C 2.089800 7.649708 5.229699 8.000072 0.000000 26 C 8.956161 3.029972 11.059052 1.403609 9.169473 27 C 7.982678 3.768177 9.669791 1.403615 7.768139 28 C 10.003115 4.411596 12.148171 2.425137 10.004589 29 C 9.138488 4.951268 10.892313 2.425992 8.732547 30 C 10.088152 5.212568 12.075768 2.799652 9.808539 31 C 11.323457 6.617428 13.335114 4.228213 10.894349 32 H 4.797790 4.233791 4.856988 5.688928 5.924571 33 H 3.247337 3.775209 6.101400 4.630867 3.889929 34 H 2.645798 4.497221 5.139895 5.981278 4.132591 35 H 6.304747 4.871472 5.719498 4.864054 6.452099 36 H 5.961844 5.803189 4.323039 6.375251 6.415449 37 H 6.876157 4.697789 5.948930 5.370473 7.496868 38 H 3.671178 5.579701 5.076068 5.536364 3.129335 39 H 4.554650 7.206487 3.375042 7.309911 4.103674 40 H 4.637374 8.530624 2.164082 9.965336 5.932468 41 H 5.520208 9.390014 2.146713 9.746083 5.204381 42 H 1.080769 6.922282 4.803376 8.247410 3.149698 43 H 7.584224 1.081200 9.807877 2.945857 8.443376 44 H 3.135141 8.478653 5.778263 8.578727 1.081214 45 H 9.135279 2.738692 11.322554 2.164547 9.573086 46 H 7.324540 4.028946 8.748520 2.148134 7.000774 47 H 10.886048 5.076700 13.148452 3.409854 10.946985 48 H 9.440711 5.892825 11.027252 3.411061 8.805895 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451729 2.451563 1.428562 32 H 6.810345 6.134354 8.076457 7.512716 8.386275 33 H 5.731538 4.910481 6.825356 6.149705 7.007704 34 H 7.024385 6.427531 8.244151 7.740377 8.562623 35 H 6.187666 4.660776 7.125535 5.841404 6.979683 36 H 7.661084 6.340310 8.715447 7.574333 8.680300 37 H 6.510407 5.573919 7.606949 6.818185 7.743870 38 H 6.874754 5.163495 7.721821 6.239469 7.448171 39 H 8.704011 6.881460 9.575355 7.946201 9.241390 40 H 11.149883 10.190483 12.375363 11.514541 12.545501 41 H 11.133040 9.363880 12.047862 10.426334 11.729280 42 H 9.279020 8.530602 10.407914 9.744365 10.622036 43 H 2.927630 4.311121 4.259504 5.312222 5.292653 44 H 9.750801 8.196434 10.477629 9.042344 10.155606 45 H 1.085285 3.406915 2.133563 3.878243 3.390370 46 H 3.396468 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322548 3.301126 0.000000 34 H 9.925554 2.578089 1.778482 0.000000 35 H 8.218950 3.061666 4.289297 4.727585 0.000000 36 H 9.955213 2.501238 4.743042 4.520136 1.775669 37 H 9.049748 2.483911 4.905943 4.855760 1.774303 38 H 8.613330 4.033232 2.566557 3.473929 3.486810 39 H 10.381138 4.310101 4.507688 4.621380 3.490810 40 H 13.895143 4.521077 6.126002 4.662600 6.452914 41 H 12.859398 5.808302 6.570003 6.159629 5.525935 42 H 11.905169 4.726803 3.641128 2.544268 6.711849 43 H 6.626685 5.172363 4.590713 5.262717 5.934188 44 H 11.147085 6.857675 4.779880 5.184206 7.047452 45 H 4.583095 6.842688 5.943377 7.047398 6.647469 46 H 4.597680 5.562939 4.412168 5.915214 3.817493 47 H 2.673675 8.957270 7.720351 9.090144 8.141638 48 H 2.673386 8.041532 6.636275 8.266493 6.066390 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821818 0.000000 39 H 3.133472 4.671950 2.394814 0.000000 40 H 4.961529 6.181013 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731747 2.501129 4.303173 42 H 6.195801 7.016033 4.496751 5.225020 4.233963 43 H 6.849208 5.674938 6.556681 8.261197 9.375901 44 H 7.091621 8.242644 3.648090 4.460372 6.723918 45 H 7.970078 6.712307 7.409556 9.223197 11.207070 46 H 5.513642 4.974565 4.242436 5.853888 9.416085 47 H 9.700352 8.515558 8.757399 10.637765 13.290271 48 H 7.821843 7.237796 6.324298 7.910281 11.839775 41 42 43 44 45 41 H 0.000000 42 H 5.989939 0.000000 43 H 10.432908 7.586894 0.000000 44 H 5.409554 4.166841 9.274844 0.000000 45 H 11.589675 9.337635 2.281351 10.236777 0.000000 46 H 8.334575 7.935101 4.777517 7.400554 4.298856 47 H 13.105030 11.246259 4.716268 11.429184 2.459482 48 H 10.351816 10.135690 6.332055 8.995355 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933905140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391308722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2510 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001339 -0.000001739 -0.000001348 2 9 0.000000935 -0.000001185 0.000001060 3 9 -0.000000617 0.000000899 0.000002683 4 8 -0.000000565 0.000000878 0.000000687 5 7 0.000000313 -0.000000479 0.000002198 6 7 0.000000097 -0.000000213 -0.000001441 7 7 -0.000000147 0.000000172 0.000002657 8 7 0.000000109 -0.000000557 0.000004100 9 7 -0.000000750 0.000001222 -0.000003389 10 6 -0.000000091 0.000000086 0.000000505 11 6 0.000000142 -0.000000215 -0.000000563 12 6 0.000000396 -0.000000810 0.000001144 13 6 -0.000000194 0.000000280 0.000001299 14 6 -0.000000349 0.000000617 -0.000001267 15 6 0.000000431 -0.000000583 -0.000001250 16 6 0.000000296 -0.000000339 0.000001192 17 6 -0.000000824 0.000001110 0.000001504 18 6 0.000000629 -0.000000650 -0.000001795 19 6 0.000000026 -0.000000173 0.000001776 20 6 -0.000000944 0.000001337 0.000001991 21 6 0.000000606 -0.000000809 0.000003233 22 6 0.000001103 -0.000001556 -0.000001922 23 6 -0.000000605 0.000000651 0.000002219 24 6 0.000000208 -0.000000322 -0.000002211 25 6 0.000000014 0.000000109 0.000003667 26 6 0.000000509 -0.000000753 -0.000002829 27 6 -0.000000328 0.000000530 -0.000001753 28 6 0.000000406 -0.000000258 -0.000003354 29 6 -0.000000453 0.000000967 -0.000002177 30 6 -0.000000278 0.000000466 -0.000002752 31 6 -0.000000840 0.000000827 -0.000003020 32 1 0.000000472 -0.000000741 -0.000000559 33 1 0.000000572 -0.000000811 0.000000850 34 1 0.000000961 -0.000001326 0.000001137 35 1 -0.000000763 0.000001036 -0.000001293 36 1 -0.000000593 0.000000830 -0.000000905 37 1 -0.000000209 0.000000331 -0.000002074 38 1 -0.000000578 0.000000783 0.000001274 39 1 -0.000001190 0.000001621 0.000001308 40 1 0.000000455 -0.000000674 0.000001966 41 1 -0.000001443 0.000002000 0.000002286 42 1 0.000001036 -0.000001561 0.000003099 43 1 0.000001498 -0.000002108 -0.000002191 44 1 -0.000000586 0.000000726 0.000004214 45 1 0.000001062 -0.000001408 -0.000002997 46 1 -0.000000683 0.000000915 -0.000001446 47 1 0.000000535 -0.000000722 -0.000003586 48 1 -0.000001120 0.000001601 -0.000001924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004214 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000053 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= 7.73D-12 DEPred=-1.27D-11 R=-6.10D-01 Trust test=-6.10D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.64933511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 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0.00000 -2.96712 D47 1.20580 -0.00000 0.00000 0.00000 0.00000 1.20580 D48 -3.05703 0.00000 0.00000 -0.00000 -0.00000 -3.05703 D49 0.07323 0.00000 0.00000 -0.00000 -0.00000 0.07323 D50 1.15574 -0.00000 0.00000 -0.00000 -0.00000 1.15573 D51 -1.99719 -0.00000 0.00000 -0.00000 -0.00000 -1.99719 D52 -0.95578 -0.00000 0.00000 -0.00000 -0.00000 -0.95578 D53 2.17448 -0.00000 0.00000 -0.00000 -0.00000 2.17448 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11578 D55 -0.98277 -0.00000 0.00000 -0.00000 -0.00000 -0.98277 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05355 0.00000 0.00000 -0.00000 -0.00000 -1.05355 D58 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D59 1.03879 0.00000 0.00000 -0.00000 -0.00000 1.03879 D60 -3.12176 -0.00000 0.00000 -0.00000 -0.00000 -3.12176 D61 1.06287 -0.00000 0.00000 -0.00000 -0.00000 1.06287 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87921 -0.00000 0.00000 -0.00001 -0.00001 1.87919 D64 -1.25124 -0.00000 0.00000 -0.00001 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D101 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.508467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633118 2.627137 2 9 0 -3.562615 -1.017889 1.751499 3 9 0 -6.953653 -0.906177 -1.480705 4 8 0 -0.769903 0.275562 -1.203626 5 7 0 -2.138747 1.986177 0.764001 6 7 0 1.556315 -1.068446 0.257634 7 7 0 -1.855258 2.696686 -0.349356 8 7 0 -3.726391 3.486122 0.631545 9 7 0 8.613573 0.928088 -1.745836 10 6 0 -1.497813 -0.216162 -0.101789 11 6 0 -0.873092 -1.582562 0.305068 12 6 0 -1.381775 0.793726 1.068046 13 6 0 -2.971743 -0.418639 -0.466323 14 6 0 -0.802278 -2.536242 -0.888874 15 6 0 0.489298 -1.406002 0.914280 16 6 0 -3.934332 -0.803307 0.467787 17 6 0 -3.417789 -0.208292 -1.772192 18 6 0 2.655890 -0.964235 1.077972 19 6 0 -5.274495 -0.973796 0.158912 20 6 0 -4.752356 -0.368203 -2.134180 21 6 0 -3.260878 2.458871 1.325307 22 6 0 2.411824 -1.233725 2.402342 23 6 0 -5.660371 -0.748563 -1.155949 24 6 0 3.943022 -0.572129 0.491623 25 6 0 -2.836151 3.584626 -0.383362 26 6 0 5.139552 -0.645112 1.221767 27 6 0 3.982851 -0.109169 -0.832845 28 6 0 6.342447 -0.258813 0.652504 29 6 0 5.180366 0.278290 -1.413950 30 6 0 6.367814 0.206431 -0.671254 31 6 0 7.605536 0.603995 -1.263518 32 1 0 -1.531104 -2.008903 1.069145 33 1 0 -0.331255 1.063730 1.198449 34 1 0 -1.765293 0.383509 2.000841 35 1 0 -0.133751 -2.135237 -1.652113 36 1 0 -1.794007 -2.674811 -1.327444 37 1 0 -0.424511 -3.511286 -0.570402 38 1 0 -0.985363 1.225228 -1.278092 39 1 0 -2.686364 0.082969 -2.517840 40 1 0 -5.988725 -1.269228 0.918741 41 1 0 -5.088818 -0.202963 -3.151952 42 1 0 -3.686956 2.035990 2.224023 43 1 0 3.095115 -1.209373 3.239906 44 1 0 -2.900661 4.328058 -1.165775 45 1 0 5.137208 -1.017635 2.241112 46 1 0 3.057379 -0.055816 -1.396109 47 1 0 7.264099 -0.319603 1.222226 48 1 0 5.204006 0.638196 -2.437604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.770989 4.686018 0.000000 4 O 4.545740 4.266734 6.301749 0.000000 5 N 4.998345 3.467991 6.048780 2.944740 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820852 7 N 5.869875 4.596382 6.344620 2.787402 1.350834 8 N 7.094534 4.644054 5.845435 4.734593 2.188148 9 N 9.345255 12.817087 15.677160 9.421751 11.091944 10 C 3.815812 2.888053 5.669543 1.409145 2.451670 11 C 2.840293 3.105567 6.373359 2.395711 3.814237 12 C 3.593748 2.916354 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423557 2.826786 14 C 3.952738 4.110527 6.391150 2.829551 4.997041 15 C 1.749197 4.155667 7.834749 2.983080 4.293727 16 C 5.234936 1.353564 3.594927 3.737805 3.330629 17 C 6.233198 3.618400 3.615846 2.751124 3.589417 18 C 2.536747 6.255104 9.944522 4.298702 5.638445 19 C 6.554623 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140084 4.557796 21 C 5.883933 3.515757 5.730082 4.167409 1.340777 22 C 1.712540 6.013660 10.143841 5.040271 5.810304 23 C 7.505852 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623686 11.078773 5.079775 6.603563 25 C 7.016611 5.125283 6.190743 3.986492 2.087547 26 C 4.702805 8.726241 12.394237 6.453823 7.752862 27 C 4.966829 8.027369 10.984629 4.782694 6.664409 28 C 6.077177 9.994711 13.481689 7.369959 8.774000 29 C 6.285541 9.388283 12.191876 5.953986 7.824945 30 C 6.759532 10.294761 13.392334 7.157877 8.808464 31 C 8.184087 11.681114 14.638913 8.382090 10.048498 32 H 2.797450 2.361092 6.092765 3.311147 4.052531 33 H 3.241726 3.883386 7.410436 2.565850 2.075255 34 H 3.293170 2.292695 6.379932 3.357240 2.058589 35 H 4.400684 4.958846 6.931886 2.533334 5.181088 36 H 4.822418 3.918323 5.456510 3.125511 5.120332 37 H 3.893454 4.632057 7.088367 3.854929 5.911120 38 H 5.145226 4.566424 6.340696 0.976644 2.465660 39 H 6.426913 4.495215 4.501535 2.331753 3.833088 40 H 6.972800 2.577338 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762141 5.369352 42 H 5.780643 3.092719 5.749145 4.832916 2.128638 43 H 2.449416 6.824762 11.106477 6.073579 6.613241 44 H 7.958332 6.125996 6.627454 4.578678 3.128731 45 H 4.435366 8.713590 12.651217 6.959349 8.009012 46 H 4.893291 7.393060 10.047439 3.846420 5.986279 47 H 6.780830 10.862112 14.484281 8.413333 9.692271 48 H 7.109438 9.856208 12.292657 6.110794 8.123014 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985047 2.255330 0.000000 9 N 7.602955 10.708618 12.824592 0.000000 10 C 3.191124 2.945121 4.383063 10.307877 0.000000 11 C 2.483664 4.439018 5.825758 10.025287 1.556553 12 C 3.571670 2.419601 3.596770 10.384746 1.549791 13 C 4.631379 3.311415 4.125769 11.733301 1.531780 14 C 3.005306 5.365015 6.865201 10.069469 2.546772 15 C 1.297557 4.891397 6.464121 8.861604 2.529175 16 C 5.501061 4.152134 4.297587 12.858762 2.570171 17 C 5.440751 3.592333 4.418357 12.084937 2.544919 18 C 1.375819 5.982480 7.793490 6.859209 4.382317 19 C 6.832179 5.042019 4.744563 14.146506 3.860738 20 C 6.783100 4.579554 4.853623 13.434256 3.840023 21 C 6.065249 2.199277 1.324105 12.360331 3.507250 22 C 2.314948 6.420900 7.942944 7.768043 4.753038 23 C 7.360782 5.196077 4.986780 14.384179 4.326845 24 C 2.448970 6.709132 8.678069 5.391745 5.484665 25 C 6.430841 1.323535 1.353612 11.832569 4.039359 26 C 3.734749 7.909703 9.799000 4.832229 6.781623 27 C 2.827973 6.495390 8.631510 4.832498 5.530241 28 C 4.870163 8.771606 10.742741 3.509812 7.876577 29 C 4.212082 7.515451 9.685275 3.509885 6.823806 30 C 5.063464 8.597901 10.693299 2.592093 7.897530 31 C 6.457866 9.732506 11.845273 1.163531 9.213753 32 H 3.327937 4.925422 5.933471 10.929981 2.141521 33 H 2.999038 2.717505 4.209075 9.417917 2.165549 34 H 4.022440 3.298834 3.917536 11.047851 2.202771 35 H 2.764326 5.292281 7.051371 9.268679 2.819046 36 H 4.039497 5.460163 6.747506 11.021508 2.763135 37 H 3.252196 6.374543 7.830122 10.137881 3.497058 38 H 3.752269 1.945367 4.033806 9.614917 1.929741 39 H 5.198975 3.496365 4.752024 11.357763 2.709139 40 H 7.576610 5.867035 5.273898 15.005175 4.724269 41 H 7.518786 5.168986 5.457142 13.820708 4.711580 42 H 6.402820 3.227060 2.154165 12.972673 3.908188 43 H 3.358825 7.255776 8.682405 7.738200 5.766141 44 H 7.142338 2.102566 2.149662 12.019727 4.873396 45 H 4.093844 8.330744 10.071640 5.636195 7.082024 46 H 2.452239 5.727649 7.916833 5.653465 4.738222 47 H 5.836952 9.732962 11.645743 3.491017 8.861988 48 H 4.845883 7.644041 9.863181 3.491092 7.148450 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277688 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829124 20 C 4.740600 4.792196 2.440261 4.674858 6.151834 21 C 4.803706 2.523871 3.402000 5.991533 5.400927 22 C 3.912917 4.503587 6.154380 4.781119 2.437235 23 C 5.074265 5.062726 2.795203 5.183455 6.522002 24 C 4.924504 5.527322 6.982492 5.318025 3.578016 25 C 5.570221 3.465677 4.006419 6.469715 6.135866 26 C 6.153945 6.679939 8.288186 6.583047 4.722114 27 C 5.200569 5.762622 6.971117 5.365751 4.115718 28 C 7.344184 7.806671 9.382508 7.655692 5.970254 29 C 6.562176 7.034747 8.236539 6.632445 5.501237 30 C 7.522262 7.964057 9.362694 7.679833 6.298477 31 C 8.895428 9.286761 10.656459 8.982916 7.708679 32 H 1.094787 2.806604 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088794 2.861094 4.219336 3.076710 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418201 2.703141 3.785984 3.728873 39 H 3.745765 3.881456 2.131143 3.614358 4.907271 40 H 5.161828 5.049957 3.426965 5.636669 6.479469 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969319 2.862406 3.711428 6.238333 5.568109 43 H 4.949667 5.363946 7.153192 5.830701 3.498211 44 H 6.419490 4.448424 4.798481 7.183211 6.978388 45 H 6.339647 6.866895 8.569953 6.883347 4.849163 46 H 4.546819 5.147802 6.111174 4.615923 3.708900 47 H 8.285538 8.718624 10.374655 8.627669 6.868263 48 H 7.027457 7.462324 8.476185 6.967860 6.135336 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751626 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439576 4.090584 6.840101 4.147087 4.710085 22 C 6.648418 7.243109 1.373371 8.011244 8.523768 23 C 2.370385 2.387640 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085485 25 C 4.602652 4.080855 7.279433 5.197960 4.728854 26 C 9.106530 9.076490 2.508205 10.473302 10.449349 27 C 8.053276 7.460674 2.478545 9.350380 8.835406 28 C 10.292852 10.057033 3.777479 11.649385 11.439940 29 C 9.369552 8.619360 3.758526 10.646395 9.979762 30 C 10.413991 9.856069 4.267157 11.731388 11.230696 31 C 11.753573 11.064911 5.695692 13.054038 12.426613 32 H 2.755105 3.856809 4.315359 3.989104 4.830078 33 H 4.123331 4.468718 3.612505 5.446812 5.718652 34 H 2.909212 4.161339 4.713275 4.189209 5.156162 35 H 4.551092 3.809520 4.075132 5.572792 4.968532 36 H 3.362495 2.986333 5.339820 4.149277 3.837068 37 H 4.553003 4.616685 4.323595 5.522056 5.572666 38 H 3.982395 2.866324 4.858344 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347710 4.591185 7.109605 3.980423 5.090103 43 H 7.567209 8.278961 2.219678 8.921792 9.548359 44 H 5.483421 4.605826 7.994875 5.958149 5.140180 45 H 9.245727 9.484178 2.740928 10.617958 10.833671 46 H 7.274399 6.487872 2.665988 8.525309 7.850751 47 H 11.234234 11.094218 4.655315 12.600593 12.476499 48 H 9.696827 8.688767 4.628169 10.915099 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853818 0.000000 23 C 4.711882 8.834996 0.000000 24 C 7.859909 2.536360 9.745296 0.000000 25 C 2.089800 7.649699 5.229688 8.000087 0.000000 26 C 8.956152 3.029970 11.059049 1.403609 9.169458 27 C 7.982735 3.768181 9.669796 1.403615 7.768200 28 C 10.003116 4.411596 12.148169 2.425137 10.004584 29 C 9.138548 4.951272 10.892317 2.425992 8.732612 30 C 10.088184 5.212571 12.075769 2.799652 9.808571 31 C 11.323495 6.617430 13.335114 4.228214 10.894387 32 H 4.797785 4.233792 4.856990 5.688929 5.924566 33 H 3.247338 3.775200 6.101399 4.630884 3.889929 34 H 2.645799 4.497216 5.139897 5.981291 4.132591 35 H 6.304743 4.871476 5.719491 4.864051 6.452095 36 H 5.961836 5.803192 4.323033 6.375248 6.415443 37 H 6.876152 4.697796 5.948927 5.370464 7.496863 38 H 3.671176 5.579688 5.076069 5.536367 3.129332 39 H 4.554641 7.206482 3.375042 7.309910 4.103661 40 H 4.637367 8.530625 2.164082 9.965340 5.932461 41 H 5.520197 9.390010 2.146713 9.746080 5.204366 42 H 1.080769 6.922280 4.803365 8.247428 3.149698 43 H 7.584217 1.081200 9.807875 2.945859 8.443364 44 H 3.135141 8.478643 5.778251 8.578741 1.081214 45 H 9.135242 2.738687 11.322550 2.164548 9.573042 46 H 7.324625 4.028950 8.748528 2.148133 7.000869 47 H 10.886032 5.076699 13.148447 3.409854 10.946962 48 H 9.440795 5.892830 11.027259 3.411061 8.805991 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134350 8.076460 7.512712 8.386274 33 H 5.731528 4.910535 6.825355 6.149757 7.007730 34 H 7.024379 6.427571 8.244152 7.740416 8.562645 35 H 6.187679 4.660747 7.125543 5.841376 6.979673 36 H 7.661096 6.340287 8.715453 7.574310 8.680292 37 H 6.510423 5.573878 7.606957 6.818145 7.743853 38 H 6.874740 5.163526 7.721812 6.239500 7.448182 39 H 8.704006 6.881464 9.575350 7.946204 9.241389 40 H 11.149883 10.190492 12.375364 11.514550 12.545506 41 H 11.133035 9.363879 12.047856 10.426332 11.729275 42 H 9.279012 8.530656 10.407917 9.744422 10.622068 43 H 2.927627 4.311128 4.259505 5.312230 5.292658 44 H 9.750784 8.196497 10.477622 9.042412 10.155639 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322577 3.301125 0.000000 34 H 9.925577 2.578087 1.778482 0.000000 35 H 8.218939 3.061666 4.289301 4.727587 0.000000 36 H 9.955203 2.501238 4.743044 4.520135 1.775669 37 H 9.049729 2.483912 4.905945 4.855760 1.774302 38 H 8.613343 4.033232 2.566553 3.473929 3.486812 39 H 10.381136 4.310106 4.507686 4.621381 3.490810 40 H 13.895149 4.521076 6.126002 4.662602 6.452905 41 H 12.859393 5.808305 6.570001 6.159630 5.525929 42 H 11.905206 4.726796 3.641129 2.544267 6.711843 43 H 6.626690 5.172364 4.590702 5.262710 5.934193 44 H 11.147124 6.857670 4.779879 5.184206 7.047446 45 H 4.583094 6.842697 5.943342 7.047373 6.647499 46 H 4.597680 5.562931 4.412251 5.915272 3.817438 47 H 2.673674 8.957275 7.720336 9.090134 8.141655 48 H 2.673386 8.041525 6.636345 8.266546 6.066348 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671954 2.394814 0.000000 40 H 4.961519 6.181007 6.006832 4.954202 0.000000 41 H 4.504958 6.274166 4.731747 2.501128 4.303173 42 H 6.195790 7.016027 4.496749 5.225010 4.233954 43 H 6.849212 5.674946 6.556667 8.261191 9.375902 44 H 7.091615 8.242639 3.648087 4.460357 6.723910 45 H 7.970105 6.712349 7.409528 9.223190 11.207068 46 H 5.513601 4.974496 4.242495 5.853898 9.416098 47 H 9.700367 8.515579 8.757381 10.637757 13.290269 48 H 7.821807 7.237738 6.324347 7.910288 11.839787 41 42 43 44 45 41 H 0.000000 42 H 5.989927 0.000000 43 H 10.432903 7.586889 0.000000 44 H 5.409536 4.166842 9.274831 0.000000 45 H 11.589670 9.337602 2.281337 10.236731 0.000000 46 H 8.334576 7.935179 4.777526 7.400652 4.298856 47 H 13.105023 11.246245 4.716265 11.429158 2.459480 48 H 10.351815 10.135769 6.332065 8.995457 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936881823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394284938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3161 623. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001119 -0.000001707 -0.000001525 2 9 0.000000734 -0.000001215 0.000000980 3 9 -0.000000685 0.000000877 0.000002675 4 8 -0.000000534 0.000000640 0.000000422 5 7 0.000000518 -0.000000649 0.000002422 6 7 0.000000109 -0.000000154 -0.000001284 7 7 -0.000000260 0.000000245 0.000002648 8 7 0.000000502 -0.000000313 0.000003856 9 7 -0.000000786 0.000001242 -0.000003403 10 6 0.000000118 0.000000005 0.000000669 11 6 0.000000308 -0.000000267 -0.000000585 12 6 0.000000617 -0.000000635 0.000001246 13 6 -0.000000121 0.000000256 0.000000982 14 6 -0.000000411 0.000000504 -0.000001220 15 6 0.000000390 -0.000000642 -0.000000999 16 6 0.000000110 -0.000000423 0.000001642 17 6 -0.000000911 0.000001130 0.000001287 18 6 0.000000553 -0.000000702 -0.000001846 19 6 0.000000100 -0.000000166 0.000001857 20 6 -0.000001050 0.000001321 0.000002055 21 6 0.000000518 -0.000000962 0.000003060 22 6 0.000001188 -0.000001573 -0.000001950 23 6 -0.000000395 0.000000733 0.000002080 24 6 0.000000230 -0.000000270 -0.000002195 25 6 -0.000000501 0.000000306 0.000003835 26 6 0.000000677 -0.000000769 -0.000002768 27 6 -0.000000397 0.000000613 -0.000002030 28 6 0.000000232 -0.000000502 -0.000002844 29 6 -0.000000883 0.000000960 -0.000002212 30 6 -0.000000225 0.000000538 -0.000002884 31 6 -0.000000544 0.000000885 -0.000003116 32 1 0.000000575 -0.000000711 -0.000000606 33 1 0.000000530 -0.000000803 0.000000902 34 1 0.000000897 -0.000001367 0.000001082 35 1 -0.000000705 0.000001107 -0.000001341 36 1 -0.000000591 0.000000840 -0.000000887 37 1 -0.000000238 0.000000387 -0.000002085 38 1 -0.000000641 0.000000841 0.000001313 39 1 -0.000001115 0.000001600 0.000001367 40 1 0.000000458 -0.000000680 0.000002016 41 1 -0.000001450 0.000001997 0.000002271 42 1 0.000000987 -0.000001497 0.000003129 43 1 0.000001583 -0.000002106 -0.000002207 44 1 -0.000000561 0.000000686 0.000004242 45 1 0.000001070 -0.000001457 -0.000003065 46 1 -0.000000578 0.000000952 -0.000001418 47 1 0.000000610 -0.000000763 -0.000003549 48 1 -0.000001147 0.000001667 -0.000002018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004242 RMS 0.000001457 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 0.000000064 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= -3.41D-11 DEPred=-1.51D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.13770060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00001 0.00001 3.00614 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 0.00000 0.00000 -1.01167 D11 1.06825 0.00000 0.00000 0.00000 0.00000 1.06826 D12 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D13 1.94710 -0.00000 0.00000 0.00001 0.00001 1.94710 D14 -2.25616 0.00000 0.00000 0.00001 0.00001 -2.25615 D15 -0.18830 0.00000 0.00000 0.00001 0.00001 -0.18830 D16 -0.02039 -0.00000 0.00000 -0.00000 -0.00000 -0.02039 D17 3.12985 0.00000 0.00000 0.00000 0.00000 3.12985 D18 -2.99381 -0.00000 0.00000 -0.00001 -0.00001 -2.99382 D19 0.15643 -0.00000 0.00000 -0.00000 -0.00000 0.15643 D20 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12686 0.00000 0.00000 0.00000 0.00000 3.12686 D22 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12777 -0.00000 0.00000 0.00000 0.00000 -3.12777 D24 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D25 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D26 0.01769 0.00000 0.00000 0.00000 0.00000 0.01769 D27 -3.13301 -0.00000 0.00000 -0.00000 -0.00000 -3.13301 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D30 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D67 -0.15526 0.00000 0.00000 0.00002 0.00002 -0.15524 D68 2.99748 0.00000 0.00000 0.00001 0.00001 2.99749 D69 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D70 3.12623 -0.00000 0.00000 -0.00000 -0.00000 3.12623 D71 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D73 -3.12844 0.00000 0.00000 0.00000 0.00000 -3.12844 D74 0.01973 0.00000 0.00000 0.00000 0.00000 0.01973 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D85 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D86 -3.12642 -0.00000 0.00000 0.00001 0.00001 -3.12641 D87 3.13050 -0.00000 0.00000 -0.00000 -0.00000 3.13050 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D89 -2.96771 0.00000 0.00000 0.00005 0.00005 -2.96766 D90 0.17593 0.00000 0.00000 0.00005 0.00005 0.17598 D91 0.18846 0.00000 0.00000 0.00005 0.00005 0.18851 D92 -2.95109 0.00000 0.00000 0.00005 0.00005 -2.95104 D93 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13171 D102 0.02246 0.00000 0.00000 0.00001 0.00001 0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.996284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633136 2.627139 2 9 0 -3.562614 -1.017869 1.751510 3 9 0 -6.953660 -0.906178 -1.480686 4 8 0 -0.769906 0.275538 -1.203640 5 7 0 -2.138733 1.986181 0.763976 6 7 0 1.556311 -1.068447 0.257639 7 7 0 -1.855244 2.696678 -0.349389 8 7 0 -3.726363 3.486141 0.631517 9 7 0 8.613559 0.928135 -1.745819 10 6 0 -1.497813 -0.216171 -0.101794 11 6 0 -0.873095 -1.582569 0.305075 12 6 0 -1.381766 0.793729 1.068030 13 6 0 -2.971744 -0.418647 -0.466322 14 6 0 -0.802283 -2.536260 -0.888859 15 6 0 0.489295 -1.406009 0.914285 16 6 0 -3.934333 -0.803299 0.467797 17 6 0 -3.417794 -0.208313 -1.772191 18 6 0 2.655888 -0.964243 1.077974 19 6 0 -5.274497 -0.973785 0.158928 20 6 0 -4.752362 -0.368222 -2.134174 21 6 0 -3.260857 2.458891 1.325284 22 6 0 2.411826 -1.233743 2.402343 23 6 0 -5.660376 -0.748566 -1.155936 24 6 0 3.943018 -0.572128 0.491627 25 6 0 -2.836129 3.584628 -0.383396 26 6 0 5.139557 -0.645174 1.221749 27 6 0 3.982834 -0.109097 -0.832817 28 6 0 6.342450 -0.258863 0.652490 29 6 0 5.180347 0.278373 -1.413918 30 6 0 6.367805 0.206454 -0.671243 31 6 0 7.605524 0.604030 -1.263503 32 1 0 -1.531108 -2.008901 1.069155 33 1 0 -0.331245 1.063728 1.198430 34 1 0 -1.765286 0.383521 2.000829 35 1 0 -0.133754 -2.135262 -1.652101 36 1 0 -1.794013 -2.674828 -1.327429 37 1 0 -0.424521 -3.511301 -0.570380 38 1 0 -0.985362 1.225205 -1.278115 39 1 0 -2.686369 0.082935 -2.517844 40 1 0 -5.988727 -1.269206 0.918762 41 1 0 -5.088827 -0.202993 -3.151946 42 1 0 -3.686934 2.036022 2.224007 43 1 0 3.095119 -1.209393 3.239905 44 1 0 -2.900636 4.328055 -1.165815 45 1 0 5.137221 -1.017758 2.241072 46 1 0 3.057355 -0.055699 -1.396065 47 1 0 7.264110 -0.319701 1.222195 48 1 0 5.203978 0.638336 -2.437553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454819 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545754 4.266736 6.301748 0.000000 5 N 4.998364 3.467993 6.048783 2.944741 0.000000 6 N 2.562173 5.332692 8.687215 3.058254 4.820838 7 N 5.869895 4.596384 6.344624 2.787405 1.350834 8 N 7.094552 4.644061 5.845453 4.734597 2.188148 9 N 9.345253 12.817075 15.677159 9.421743 11.091903 10 C 3.815821 2.888055 5.669544 1.409145 2.451671 11 C 2.840292 3.105571 6.373360 2.395711 3.814237 12 C 3.593766 2.916355 6.358588 2.409020 1.444781 13 C 4.998346 2.372124 4.137907 2.423556 2.826789 14 C 3.952730 4.110534 6.391155 2.829548 4.997043 15 C 1.749196 4.155667 7.834750 2.983085 4.293726 16 C 5.234940 1.353564 3.594927 3.737806 3.330631 17 C 6.233203 3.618401 3.615846 2.751122 3.589421 18 C 2.536747 6.255101 9.944522 4.298707 5.638438 19 C 6.554624 2.338548 2.347869 4.869163 4.354366 20 C 7.394292 4.115347 2.358422 4.140082 4.557800 21 C 5.883951 3.515762 5.730092 4.167412 1.340777 22 C 1.712541 6.013661 10.143842 5.040284 5.810314 23 C 7.505853 3.595327 1.342717 4.996776 4.854573 24 C 3.975753 7.623680 11.078772 5.079775 6.603546 25 C 7.016631 5.125288 6.190755 3.986496 2.087547 26 C 4.702805 8.726243 12.394239 6.453833 7.752876 27 C 4.966827 8.027353 10.984624 4.782676 6.664347 28 C 6.077176 9.994710 13.481692 7.369967 8.774003 29 C 6.285539 9.388266 12.191872 5.953968 7.824881 30 C 6.759531 10.294752 13.392333 7.157872 8.808432 31 C 8.184085 11.681103 14.638912 8.382083 10.048461 32 H 2.797448 2.361096 6.092763 3.311147 4.052534 33 H 3.241747 3.883386 7.410437 2.565854 2.075255 34 H 3.293187 2.292694 6.379930 3.357240 2.058589 35 H 4.400677 4.958853 6.931894 2.533331 5.181087 36 H 4.822412 3.918333 5.456516 3.125505 5.120333 37 H 3.893440 4.632063 7.088370 3.854927 5.911121 38 H 5.145243 4.566425 6.340695 0.976645 2.465661 39 H 6.426918 4.495215 4.501535 2.331750 3.833092 40 H 6.972800 2.577337 2.611558 5.841825 5.044200 41 H 8.347000 5.199734 2.600997 4.762140 5.369356 42 H 5.780660 3.092726 5.749155 4.832920 2.128638 43 H 2.449418 6.824765 11.106479 6.073593 6.613254 44 H 7.958352 6.126002 6.627469 4.578682 3.128731 45 H 4.435367 8.713599 12.651219 6.959368 8.009056 46 H 4.893289 7.393036 10.047432 3.846384 5.986183 47 H 6.780830 10.862116 14.484285 8.413346 9.692292 48 H 7.109435 9.856186 12.292652 6.110765 8.122923 6 7 8 9 10 6 N 0.000000 7 N 5.116967 0.000000 8 N 6.985034 2.255330 0.000000 9 N 7.602955 10.708575 12.824538 0.000000 10 C 3.191118 2.945123 4.383069 10.307865 0.000000 11 C 2.483664 4.439020 5.825764 10.025288 1.556553 12 C 3.571656 2.419602 3.596771 10.384716 1.549791 13 C 4.631376 3.311419 4.125781 11.733294 1.531780 14 C 3.005312 5.365016 6.865209 10.069483 2.546771 15 C 1.297557 4.891398 6.464121 8.861604 2.529176 16 C 5.501058 4.152138 4.297599 12.858754 2.570172 17 C 5.440750 3.592340 4.418373 12.084935 2.544919 18 C 1.375819 5.982476 7.793482 6.859209 4.382316 19 C 6.832177 5.042022 4.744577 14.146500 3.860739 20 C 6.783099 4.579560 4.853642 13.434255 3.840023 21 C 6.065235 2.199277 1.324105 12.360284 3.507254 22 C 2.314948 6.420913 7.942952 7.768040 4.753044 23 C 7.360780 5.196081 4.986797 14.384175 4.326846 24 C 2.448970 6.709116 8.678048 5.391744 5.484660 25 C 6.430828 1.323535 1.353611 11.832518 4.039364 26 C 3.734745 7.909721 9.799013 4.832230 6.781628 27 C 2.827978 6.495324 8.631438 4.832498 5.530221 28 C 4.870160 8.771612 10.742741 3.509812 7.876578 29 C 4.212086 7.515382 9.685198 3.509885 6.823786 30 C 5.063464 8.597868 10.693258 2.592093 7.897520 31 C 6.457866 9.732467 11.845224 1.163531 9.213742 32 H 3.327937 4.925425 5.933478 10.929982 2.141521 33 H 2.999020 2.717507 4.209074 9.417882 2.165549 34 H 4.022428 3.298834 3.917536 11.047822 2.202770 35 H 2.764330 5.292281 7.051378 9.268693 2.819046 36 H 4.039501 5.460164 6.747517 11.021521 2.763134 37 H 3.252206 6.374545 7.830129 10.137905 3.497058 38 H 3.752263 1.945369 4.033809 9.614899 1.929741 39 H 5.198973 3.496372 4.752039 11.357761 2.709138 40 H 7.576608 5.867037 5.273910 15.005167 4.724270 41 H 7.518786 5.168993 5.457162 13.820710 4.711580 42 H 6.402808 3.227060 2.154165 12.972627 3.908193 43 H 3.358825 7.255792 8.682416 7.738193 5.766148 44 H 7.142326 2.102566 2.149661 12.019673 4.873401 45 H 4.093836 8.330791 10.071688 5.636197 7.082036 46 H 2.452250 5.727542 7.916726 5.653464 4.738189 47 H 5.836948 9.732987 11.645765 3.491019 8.861995 48 H 4.845889 7.643940 9.863071 3.491092 7.148422 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905641 3.060945 0.000000 15 C 1.502804 2.891946 3.854835 2.489372 0.000000 16 C 3.163055 3.070241 1.395390 3.827977 4.486770 17 C 3.560773 3.635430 1.395885 3.611164 4.890498 18 C 3.665163 4.403772 5.861123 4.277688 2.217222 19 C 4.445708 4.370804 2.449854 4.851792 5.829124 20 C 4.740599 4.792197 2.440261 4.674860 6.151835 21 C 4.803710 2.523871 3.402008 5.991539 5.400927 22 C 3.912917 4.503595 6.154384 4.781115 2.437235 23 C 5.074266 5.062727 2.795202 5.183459 6.522002 24 C 4.924504 5.527307 6.982489 5.318029 3.578016 25 C 5.570226 3.465678 4.006429 6.469721 6.135868 26 C 6.153940 6.679949 8.288190 6.583034 4.722111 27 C 5.200573 5.762573 6.971104 5.365781 4.115721 28 C 7.344181 7.806672 9.382510 7.655685 5.970251 29 C 6.562180 7.034698 8.236527 6.632474 5.501240 30 C 7.522263 7.964032 9.362688 7.679844 6.298477 31 C 8.895428 9.286733 10.656452 8.982929 7.708679 32 H 1.094787 2.806606 2.638566 2.154788 2.114117 33 H 2.845096 1.092474 3.455585 4.187907 2.617943 34 H 2.745377 1.088794 2.861092 4.219335 3.076708 35 H 2.163939 4.187557 3.522362 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418202 2.703141 3.785981 3.728876 39 H 3.745762 3.881457 2.131142 3.614354 4.907271 40 H 5.161831 5.049957 3.426965 5.636676 6.479468 41 H 5.623755 5.704731 3.426533 5.379606 7.006921 42 H 4.969325 2.862407 3.711436 6.238341 5.568109 43 H 4.949668 5.363957 7.153197 5.830696 3.498211 44 H 6.419494 4.448425 4.798491 7.183216 6.978390 45 H 6.339637 6.866928 8.569961 6.883315 4.849156 46 H 4.546828 5.147726 6.111153 4.615977 3.708906 47 H 8.285533 8.718639 10.374661 8.627652 6.868259 48 H 7.027463 7.462257 8.476166 6.967904 6.135340 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620365 6.751628 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439584 4.090594 6.840093 4.147096 4.710096 22 C 6.648420 7.243114 1.373371 8.011245 8.523772 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880778 7.709655 1.467740 9.232259 9.085485 25 C 4.602661 4.080869 7.279428 5.197970 4.728869 26 C 9.106532 9.076495 2.508204 10.473304 10.449353 27 C 8.053263 7.460667 2.478545 9.350370 8.835402 28 C 10.292852 10.057037 3.777478 11.649386 11.439944 29 C 9.369539 8.619353 3.758526 10.646385 9.979758 30 C 10.413984 9.856067 4.267156 11.731383 11.230697 31 C 11.753565 11.064909 5.695691 13.054033 12.426613 32 H 2.755105 3.856806 4.315358 3.989103 4.830075 33 H 4.123331 4.468720 3.612497 5.446813 5.718654 34 H 2.909209 4.161338 4.713269 4.189206 5.156160 35 H 4.551098 3.809524 4.075132 5.572800 4.968538 36 H 3.362503 2.986331 5.339820 4.149286 3.837069 37 H 4.553007 4.616684 4.323597 5.522060 5.572667 38 H 3.982395 2.866323 4.858347 5.029645 4.178772 39 H 3.355127 1.084346 6.524277 3.870423 2.149204 40 H 2.154292 3.869938 8.651457 1.083857 3.414789 41 H 3.846526 2.167050 8.857333 3.404480 1.084606 42 H 3.347719 4.591195 7.109597 3.980433 5.090114 43 H 7.567212 8.278967 2.219677 8.921794 9.548364 44 H 5.483430 4.605842 7.994871 5.958160 5.140197 45 H 9.245734 9.484185 2.740926 10.617963 10.833676 46 H 7.274379 6.487858 2.665989 8.525294 7.850742 47 H 11.234239 11.094225 4.655314 12.600597 12.476505 48 H 9.696809 8.688755 4.628169 10.915085 10.011689 21 22 23 24 25 21 C 0.000000 22 C 6.853825 0.000000 23 C 4.711892 8.834998 0.000000 24 C 7.859890 2.536359 9.745295 0.000000 25 C 2.089800 7.649710 5.229700 8.000069 0.000000 26 C 8.956164 3.029972 11.059052 1.403609 9.169474 27 C 7.982670 3.768177 9.669789 1.403615 7.768129 28 C 10.003116 4.411596 12.148171 2.425137 10.004588 29 C 9.138479 4.951268 10.892311 2.425992 8.732536 30 C 10.088147 5.212568 12.075766 2.799651 9.808533 31 C 11.323452 6.617427 13.335112 4.228213 10.894341 32 H 4.797791 4.233791 4.856988 5.688928 5.924572 33 H 3.247337 3.775210 6.101401 4.630866 3.889929 34 H 2.645799 4.497223 5.139895 5.981278 4.132592 35 H 6.304747 4.871471 5.719498 4.864055 6.452099 36 H 5.961844 5.803189 4.323038 6.375251 6.415449 37 H 6.876157 4.697788 5.948930 5.370474 7.496868 38 H 3.671177 5.579702 5.076067 5.536363 3.129335 39 H 4.554650 7.206488 3.375042 7.309910 4.103675 40 H 4.637374 8.530624 2.164082 9.965336 5.932469 41 H 5.520208 9.390014 2.146713 9.746082 5.204382 42 H 1.080769 6.922285 4.803375 8.247409 3.149698 43 H 7.584227 1.081200 9.807878 2.945856 8.443379 44 H 3.135141 8.478655 5.778265 8.578724 1.081214 45 H 9.135286 2.738693 11.322554 2.164547 9.573092 46 H 7.324527 4.028945 8.748518 2.148134 7.000759 47 H 10.886052 5.076700 13.148451 3.409854 10.946987 48 H 9.440698 5.892824 11.027249 3.411061 8.805879 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810345 6.134354 8.076457 7.512716 8.386275 33 H 5.731540 4.910474 6.825357 6.149698 7.007700 34 H 7.024388 6.427527 8.244153 7.740372 8.562621 35 H 6.187664 4.660780 7.125534 5.841407 6.979684 36 H 7.661083 6.340313 8.715446 7.574336 8.680302 37 H 6.510404 5.573925 7.606948 6.818191 7.743873 38 H 6.874755 5.163489 7.721821 6.239463 7.448169 39 H 8.704011 6.881457 9.575355 7.946198 9.241388 40 H 11.149884 10.190481 12.375363 11.514539 12.545500 41 H 11.133040 9.363878 12.047861 10.426332 11.729278 42 H 9.279023 8.530595 10.407916 9.744357 10.622032 43 H 2.927631 4.311120 4.259505 5.312221 5.292652 44 H 9.750802 8.196423 10.477628 9.042331 10.155599 45 H 1.085285 3.406915 2.133563 3.878243 3.390370 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785027 0.000000 33 H 8.322544 3.301126 0.000000 34 H 9.925551 2.578089 1.778482 0.000000 35 H 8.218952 3.061666 4.289297 4.727585 0.000000 36 H 9.955214 2.501238 4.743042 4.520136 1.775669 37 H 9.049751 2.483911 4.905943 4.855760 1.774303 38 H 8.613327 4.033232 2.566557 3.473929 3.486810 39 H 10.381136 4.310101 4.507688 4.621380 3.490810 40 H 13.895142 4.521077 6.126002 4.662599 6.452914 41 H 12.859396 5.808302 6.570003 6.159628 5.525935 42 H 11.905164 4.726804 3.641128 2.544268 6.711849 43 H 6.626684 5.172363 4.590715 5.262720 5.934187 44 H 11.147076 6.857675 4.779880 5.184206 7.047452 45 H 4.583095 6.842687 5.943383 7.047404 6.647465 46 H 4.597680 5.562940 4.412157 5.915206 3.817501 47 H 2.673675 8.957269 7.720353 9.090147 8.141636 48 H 2.673386 8.041532 6.636265 8.266486 6.066396 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983291 4.821817 0.000000 39 H 3.133472 4.671950 2.394814 0.000000 40 H 4.961529 6.181014 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731746 2.501129 4.303173 42 H 6.195801 7.016034 4.496751 5.225019 4.233963 43 H 6.849208 5.674937 6.556683 8.261198 9.375902 44 H 7.091622 8.242645 3.648090 4.460374 6.723919 45 H 7.970074 6.712301 7.409560 9.223197 11.207071 46 H 5.513648 4.974575 4.242427 5.853885 9.416083 47 H 9.700350 8.515555 8.757401 10.637765 13.290272 48 H 7.821848 7.237805 6.324290 7.910277 11.839772 41 42 43 44 45 41 H 0.000000 42 H 5.989938 0.000000 43 H 10.432909 7.586897 0.000000 44 H 5.409556 4.166841 9.274846 0.000000 45 H 11.589675 9.337643 2.281353 10.236783 0.000000 46 H 8.334572 7.935090 4.777515 7.400538 4.298856 47 H 13.105029 11.246263 4.716269 11.429185 2.459482 48 H 10.351813 10.135678 6.332054 8.995338 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628066 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1933861339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1391264958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3037 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001406 -0.000001752 -0.000001268 2 9 0.000000963 -0.000001178 0.000001068 3 9 -0.000000622 0.000000897 0.000002679 4 8 -0.000000575 0.000000896 0.000000744 5 7 0.000000167 -0.000000433 0.000002257 6 7 0.000000118 -0.000000185 -0.000001560 7 7 -0.000000039 0.000000195 0.000002565 8 7 0.000000097 -0.000000706 0.000004255 9 7 -0.000000865 0.000001181 -0.000003332 10 6 -0.000000168 0.000000070 0.000000452 11 6 0.000000063 -0.000000194 -0.000000596 12 6 0.000000389 -0.000000895 0.000001126 13 6 -0.000000265 0.000000280 0.000001350 14 6 -0.000000344 0.000000633 -0.000001300 15 6 0.000000509 -0.000000564 -0.000001242 16 6 0.000000332 -0.000000310 0.000001013 17 6 -0.000000749 0.000001098 0.000001636 18 6 0.000000548 -0.000000685 -0.000001817 19 6 0.000000067 -0.000000169 0.000001782 20 6 -0.000000915 0.000001343 0.000001971 21 6 0.000000553 -0.000000758 0.000003292 22 6 0.000001062 -0.000001556 -0.000001838 23 6 -0.000000668 0.000000635 0.000002290 24 6 0.000000252 -0.000000330 -0.000002177 25 6 0.000000061 0.000000088 0.000003604 26 6 0.000000457 -0.000000763 -0.000002808 27 6 -0.000000363 0.000000515 -0.000001727 28 6 0.000000400 -0.000000262 -0.000003322 29 6 -0.000000446 0.000000976 -0.000002229 30 6 -0.000000410 0.000000429 -0.000002698 31 6 -0.000000518 0.000000933 -0.000003177 32 1 0.000000465 -0.000000749 -0.000000548 33 1 0.000000593 -0.000000789 0.000000851 34 1 0.000000973 -0.000001317 0.000001134 35 1 -0.000000779 0.000001019 -0.000001274 36 1 -0.000000575 0.000000833 -0.000000896 37 1 -0.000000201 0.000000320 -0.000002067 38 1 -0.000000555 0.000000802 0.000001266 39 1 -0.000001205 0.000001618 0.000001300 40 1 0.000000452 -0.000000672 0.000001952 41 1 -0.000001454 0.000002003 0.000002259 42 1 0.000001091 -0.000001535 0.000003014 43 1 0.000001472 -0.000002109 -0.000002198 44 1 -0.000000582 0.000000750 0.000004183 45 1 0.000001059 -0.000001401 -0.000002997 46 1 -0.000000712 0.000000910 -0.000001454 47 1 0.000000563 -0.000000719 -0.000003581 48 1 -0.000001106 0.000001603 -0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001457 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 0.000000069 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 1.00D-11 DEPred=-2.00D-11 R=-5.01D-01 Trust test=-5.01D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.28179171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50219 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 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A77 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00001 0.00001 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34132 D8 3.00614 -0.00000 0.00000 -0.00001 -0.00001 3.00613 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01167 0.00000 0.00000 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3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.422497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633117 2.627136 2 9 0 -3.562614 -1.017890 1.751498 3 9 0 -6.953653 -0.906175 -1.480706 4 8 0 -0.769903 0.275563 -1.203625 5 7 0 -2.138748 1.986176 0.764003 6 7 0 1.556316 -1.068447 0.257633 7 7 0 -1.855259 2.696686 -0.349354 8 7 0 -3.726393 3.486120 0.631547 9 7 0 8.613573 0.928086 -1.745836 10 6 0 -1.497813 -0.216162 -0.101789 11 6 0 -0.873092 -1.582562 0.305068 12 6 0 -1.381775 0.793725 1.068047 13 6 0 -2.971742 -0.418638 -0.466323 14 6 0 -0.802277 -2.536241 -0.888875 15 6 0 0.489298 -1.406003 0.914279 16 6 0 -3.934332 -0.803307 0.467786 17 6 0 -3.417789 -0.208290 -1.772192 18 6 0 2.655890 -0.964235 1.077971 19 6 0 -5.274495 -0.973795 0.158912 20 6 0 -4.752355 -0.368201 -2.134180 21 6 0 -3.260879 2.458869 1.325309 22 6 0 2.411824 -1.233724 2.402341 23 6 0 -5.660371 -0.748561 -1.155950 24 6 0 3.943023 -0.572129 0.491623 25 6 0 -2.836153 3.584625 -0.383359 26 6 0 5.139551 -0.645106 1.221769 27 6 0 3.982852 -0.109176 -0.832848 28 6 0 6.342446 -0.258807 0.652506 29 6 0 5.180368 0.278282 -1.413953 30 6 0 6.367815 0.206429 -0.671254 31 6 0 7.605537 0.603993 -1.263518 32 1 0 -1.531104 -2.008903 1.069144 33 1 0 -0.331255 1.063729 1.198450 34 1 0 -1.765293 0.383507 2.000842 35 1 0 -0.133751 -2.135235 -1.652114 36 1 0 -1.794007 -2.674810 -1.327445 37 1 0 -0.424511 -3.511285 -0.570405 38 1 0 -0.985362 1.225230 -1.278090 39 1 0 -2.686364 0.082972 -2.517839 40 1 0 -5.988725 -1.269229 0.918740 41 1 0 -5.088818 -0.202959 -3.151952 42 1 0 -3.686957 2.035986 2.224025 43 1 0 3.095114 -1.209372 3.239906 44 1 0 -2.900663 4.328058 -1.165772 45 1 0 5.137207 -1.017623 2.241116 46 1 0 3.057381 -0.055828 -1.396113 47 1 0 7.264098 -0.319591 1.222230 48 1 0 5.204008 0.638183 -2.437609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545739 4.266733 6.301750 0.000000 5 N 4.998343 3.467990 6.048779 2.944740 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820853 7 N 5.869873 4.596381 6.344619 2.787402 1.350834 8 N 7.094532 4.644052 5.845432 4.734592 2.188148 9 N 9.345255 12.817087 15.677160 9.421752 11.091946 10 C 3.815811 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105567 6.373359 2.395711 3.814236 12 C 3.593747 2.916353 6.358587 2.409018 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826785 14 C 3.952739 4.110526 6.391150 2.829552 4.997041 15 C 1.749197 4.155666 7.834749 2.983080 4.293726 16 C 5.234936 1.353564 3.594927 3.737805 3.330628 17 C 6.233198 3.618400 3.615846 2.751124 3.589416 18 C 2.536747 6.255103 9.944522 4.298702 5.638445 19 C 6.554622 2.338549 2.347869 4.869163 4.354363 20 C 7.394288 4.115347 2.358422 4.140084 4.557796 21 C 5.883931 3.515755 5.730080 4.167409 1.340777 22 C 1.712540 6.013659 10.143840 5.040270 5.810302 23 C 7.505851 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623685 11.078773 5.079775 6.603563 25 C 7.016609 5.125281 6.190740 3.986491 2.087546 26 C 4.702805 8.726240 12.394237 6.453821 7.752859 27 C 4.966829 8.027370 10.984629 4.782696 6.664414 28 C 6.077177 9.994710 13.481689 7.369958 8.773998 29 C 6.285542 9.388284 12.191876 5.953987 7.824950 30 C 6.759533 10.294761 13.392334 7.157877 8.808466 31 C 8.184087 11.681114 14.638913 8.382090 10.048500 32 H 2.797450 2.361091 6.092765 3.311147 4.052531 33 H 3.241725 3.883386 7.410436 2.565849 2.075255 34 H 3.293168 2.292695 6.379932 3.357239 2.058589 35 H 4.400685 4.958846 6.931885 2.533334 5.181088 36 H 4.822419 3.918323 5.456510 3.125512 5.120331 37 H 3.893455 4.632057 7.088367 3.854930 5.911119 38 H 5.145225 4.566423 6.340696 0.976644 2.465660 39 H 6.426913 4.495215 4.501535 2.331753 3.833087 40 H 6.972799 2.577338 2.611558 5.841825 5.044198 41 H 8.346996 5.199734 2.600997 4.762142 5.369351 42 H 5.780640 3.092718 5.749143 4.832916 2.128637 43 H 2.449416 6.824761 11.106476 6.073578 6.613239 44 H 7.958330 6.125994 6.627451 4.578677 3.128730 45 H 4.435366 8.713588 12.651216 6.959347 8.009007 46 H 4.893291 7.393062 10.047440 3.846423 5.986287 47 H 6.780830 10.862110 14.484280 8.413331 9.692267 48 H 7.109438 9.856210 12.292658 6.110796 8.123021 6 7 8 9 10 6 N 0.000000 7 N 5.116981 0.000000 8 N 6.985048 2.255330 0.000000 9 N 7.602955 10.708621 12.824596 0.000000 10 C 3.191125 2.945121 4.383063 10.307877 0.000000 11 C 2.483664 4.439018 5.825757 10.025287 1.556553 12 C 3.571670 2.419601 3.596770 10.384747 1.549791 13 C 4.631379 3.311414 4.125767 11.733301 1.531780 14 C 3.005306 5.365014 6.865200 10.069468 2.546772 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501061 4.152133 4.297585 12.858763 2.570171 17 C 5.440751 3.592332 4.418355 12.084937 2.544919 18 C 1.375819 5.982480 7.793490 6.859210 4.382317 19 C 6.832179 5.042017 4.744560 14.146507 3.860738 20 C 6.783100 4.579553 4.853621 13.434256 3.840023 21 C 6.065250 2.199277 1.324105 12.360334 3.507250 22 C 2.314948 6.420899 7.942943 7.768044 4.753037 23 C 7.360782 5.196076 4.986776 14.384179 4.326846 24 C 2.448970 6.709132 8.678070 5.391745 5.484664 25 C 6.430842 1.323535 1.353612 11.832573 4.039358 26 C 3.734749 7.909700 9.798997 4.832230 6.781622 27 C 2.827973 6.495395 8.631515 4.832498 5.530243 28 C 4.870163 8.771604 10.742739 3.509812 7.876576 29 C 4.212082 7.515456 9.685281 3.509885 6.823807 30 C 5.063464 8.597903 10.693301 2.592093 7.897530 31 C 6.457866 9.732508 11.845276 1.163531 9.213753 32 H 3.327937 4.925422 5.933470 10.929981 2.141521 33 H 2.999039 2.717505 4.209075 9.417918 2.165549 34 H 4.022440 3.298834 3.917536 11.047851 2.202771 35 H 2.764326 5.292281 7.051370 9.268678 2.819046 36 H 4.039497 5.460163 6.747505 11.021508 2.763135 37 H 3.252196 6.374543 7.830120 10.137880 3.497058 38 H 3.752269 1.945367 4.033805 9.614918 1.929741 39 H 5.198975 3.496365 4.752022 11.357763 2.709139 40 H 7.576610 5.867034 5.273895 15.005175 4.724269 41 H 7.518786 5.168985 5.457139 13.820707 4.711580 42 H 6.402820 3.227060 2.154165 12.972675 3.908188 43 H 3.358826 7.255774 8.682403 7.738200 5.766140 44 H 7.142339 2.102566 2.149662 12.019731 4.873395 45 H 4.093845 8.330738 10.071634 5.636195 7.082022 46 H 2.452238 5.727658 7.916842 5.653465 4.738225 47 H 5.836952 9.732958 11.645739 3.491017 8.861987 48 H 4.845883 7.644050 9.863191 3.491092 7.148452 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486770 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277688 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829124 20 C 4.740600 4.792196 2.440261 4.674858 6.151834 21 C 4.803705 2.523871 3.401999 5.991533 5.400927 22 C 3.912917 4.503585 6.154379 4.781120 2.437235 23 C 5.074265 5.062726 2.795203 5.183455 6.522002 24 C 4.924504 5.527322 6.982492 5.318025 3.578016 25 C 5.570221 3.465677 4.006417 6.469714 6.135866 26 C 6.153945 6.679936 8.288186 6.583049 4.722115 27 C 5.200569 5.762625 6.971118 5.365748 4.115718 28 C 7.344184 7.806669 9.382507 7.655694 5.970254 29 C 6.562176 7.034750 8.236540 6.632442 5.501237 30 C 7.522262 7.964058 9.362694 7.679832 6.298477 31 C 8.895428 9.286762 10.656459 8.982915 7.708679 32 H 1.094787 2.806604 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088794 2.861094 4.219336 3.076710 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728873 39 H 3.745765 3.881456 2.131143 3.614358 4.907271 40 H 5.161828 5.049957 3.426965 5.636669 6.479468 41 H 5.623756 5.704729 3.426533 5.379605 7.006920 42 H 4.969318 2.862405 3.711427 6.238332 5.568108 43 H 4.949667 5.363944 7.153191 5.830701 3.498211 44 H 6.419489 4.448424 4.798479 7.183209 6.978388 45 H 6.339648 6.866891 8.569951 6.883351 4.849164 46 H 4.546818 5.147808 6.111175 4.615918 3.708899 47 H 8.285538 8.718621 10.374654 8.627671 6.868263 48 H 7.027456 7.462329 8.476186 6.967856 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751626 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439575 4.090583 6.840101 4.147085 4.710084 22 C 6.648417 7.243109 1.373371 8.011244 8.523768 23 C 2.370385 2.387640 8.613775 1.388701 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085484 25 C 4.602650 4.080852 7.279433 5.197957 4.728851 26 C 9.106529 9.076490 2.508205 10.473302 10.449348 27 C 8.053277 7.460675 2.478545 9.350381 8.835407 28 C 10.292851 10.057032 3.777479 11.649385 11.439940 29 C 9.369553 8.619361 3.758526 10.646396 9.979762 30 C 10.413991 9.856069 4.267157 11.731388 11.230696 31 C 11.753573 11.064911 5.695692 13.054039 12.426613 32 H 2.755104 3.856809 4.315360 3.989103 4.830078 33 H 4.123331 4.468718 3.612505 5.446812 5.718652 34 H 2.909213 4.161340 4.713274 4.189209 5.156163 35 H 4.551091 3.809520 4.075133 5.572792 4.968532 36 H 3.362495 2.986334 5.339820 4.149277 3.837068 37 H 4.553003 4.616685 4.323595 5.522056 5.572666 38 H 3.982395 2.866324 4.858344 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347709 4.591184 7.109605 3.980421 5.090102 43 H 7.567208 8.278960 2.219678 8.921792 9.548358 44 H 5.483419 4.605824 7.994876 5.958146 5.140177 45 H 9.245726 9.484177 2.740928 10.617957 10.833670 46 H 7.274400 6.487873 2.665988 8.525310 7.850752 47 H 11.234233 11.094217 4.655315 12.600592 12.476498 48 H 9.696828 8.688767 4.628170 10.915100 10.011696 21 22 23 24 25 21 C 0.000000 22 C 6.853816 0.000000 23 C 4.711880 8.834995 0.000000 24 C 7.859910 2.536360 9.745296 0.000000 25 C 2.089800 7.649697 5.229685 8.000088 0.000000 26 C 8.956149 3.029970 11.059049 1.403609 9.169455 27 C 7.982740 3.768181 9.669796 1.403615 7.768206 28 C 10.003114 4.411596 12.148168 2.425137 10.004582 29 C 9.138554 4.951272 10.892318 2.425993 8.732618 30 C 10.088186 5.212571 12.075769 2.799652 9.808573 31 C 11.323497 6.617430 13.335114 4.228214 10.894390 32 H 4.797784 4.233792 4.856990 5.688929 5.924565 33 H 3.247338 3.775199 6.101399 4.630884 3.889929 34 H 2.645799 4.497214 5.139898 5.981291 4.132591 35 H 6.304743 4.871477 5.719491 4.864051 6.452094 36 H 5.961835 5.803193 4.323033 6.375248 6.415441 37 H 6.876151 4.697797 5.948927 5.370464 7.496862 38 H 3.671176 5.579687 5.076069 5.536367 3.129331 39 H 4.554640 7.206482 3.375042 7.309910 4.103659 40 H 4.637365 8.530624 2.164082 9.965339 5.932459 41 H 5.520195 9.390009 2.146713 9.746080 5.204363 42 H 1.080769 6.922278 4.803363 8.247428 3.149698 43 H 7.584215 1.081200 9.807875 2.945859 8.443363 44 H 3.135141 8.478642 5.778247 8.578743 1.081214 45 H 9.135236 2.738687 11.322550 2.164548 9.573036 46 H 7.324633 4.028950 8.748529 2.148133 7.000879 47 H 10.886028 5.076698 13.148447 3.409854 10.946958 48 H 9.440804 5.892830 11.027259 3.411061 8.806001 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810350 6.134350 8.076461 7.512711 8.386274 33 H 5.731525 4.910539 6.825353 6.149761 7.007731 34 H 7.024376 6.427573 8.244150 7.740419 8.562645 35 H 6.187681 4.660744 7.125545 5.841373 6.979673 36 H 7.661097 6.340284 8.715455 7.574307 8.680291 37 H 6.510426 5.573874 7.606959 6.818141 7.743853 38 H 6.874737 5.163529 7.721810 6.239503 7.448182 39 H 8.704005 6.881465 9.575349 7.946205 9.241389 40 H 11.149883 10.190492 12.375364 11.514551 12.545506 41 H 11.133034 9.363879 12.047856 10.426332 11.729275 42 H 9.279009 8.530660 10.407914 9.744427 10.622069 43 H 2.927627 4.311129 4.259505 5.312231 5.292659 44 H 9.750782 8.196503 10.477621 9.042419 10.155641 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322578 3.301125 0.000000 34 H 9.925578 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501238 4.743044 4.520135 1.775669 37 H 9.049728 2.483912 4.905945 4.855760 1.774302 38 H 8.613344 4.033232 2.566553 3.473929 3.486813 39 H 10.381136 4.310106 4.507686 4.621382 3.490810 40 H 13.895149 4.521076 6.126002 4.662603 6.452905 41 H 12.859393 5.808305 6.570000 6.159630 5.525929 42 H 11.905208 4.726795 3.641129 2.544267 6.711842 43 H 6.626691 5.172364 4.590701 5.262708 5.934194 44 H 11.147127 6.857669 4.779879 5.184206 7.047446 45 H 4.583094 6.842698 5.943337 7.047368 6.647503 46 H 4.597680 5.562930 4.412258 5.915277 3.817432 47 H 2.673674 8.957275 7.720332 9.090131 8.141657 48 H 2.673386 8.041525 6.636351 8.266550 6.066344 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821820 0.000000 39 H 3.133480 4.671955 2.394814 0.000000 40 H 4.961519 6.181007 6.006831 4.954202 0.000000 41 H 4.504958 6.274166 4.731747 2.501128 4.303173 42 H 6.195789 7.016025 4.496749 5.225010 4.233952 43 H 6.849212 5.674947 6.556665 8.261190 9.375901 44 H 7.091613 8.242638 3.648086 4.460355 6.723907 45 H 7.970108 6.712354 7.409525 9.223189 11.207067 46 H 5.513596 4.974489 4.242501 5.853899 9.416099 47 H 9.700369 8.515583 8.757378 10.637756 13.290268 48 H 7.821803 7.237732 6.324351 7.910289 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989926 0.000000 43 H 10.432902 7.586887 0.000000 44 H 5.409533 4.166842 9.274830 0.000000 45 H 11.589670 9.337595 2.281336 10.236725 0.000000 46 H 8.334577 7.935186 4.777527 7.400662 4.298856 47 H 13.105022 11.246241 4.716265 11.429154 2.459480 48 H 10.351815 10.135776 6.332067 8.995468 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938114803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395517807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3484. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1386 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3484. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2810 2470. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 4 cycles NFock= 4 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 0.000001110 -0.000001706 -0.000001441 2 9 0.000000682 -0.000001222 0.000000960 3 9 -0.000000789 0.000000869 0.000002643 4 8 -0.000000530 0.000000636 0.000000390 5 7 0.000000449 -0.000000582 0.000002427 6 7 0.000000239 -0.000000137 -0.000001243 7 7 -0.000000348 0.000000146 0.000002821 8 7 0.000000385 -0.000000222 0.000003885 9 7 -0.000000811 0.000001236 -0.000003396 10 6 -0.000000001 0.000000009 0.000000730 11 6 0.000000191 -0.000000271 -0.000000676 12 6 0.000000616 -0.000000527 0.000001260 13 6 -0.000000211 0.000000207 0.000000887 14 6 -0.000000432 0.000000479 -0.000001215 15 6 0.000000465 -0.000000645 -0.000001016 16 6 0.000000224 -0.000000374 0.000001553 17 6 -0.000000781 0.000001120 0.000001463 18 6 0.000000386 -0.000000713 -0.000001871 19 6 0.000000153 -0.000000183 0.000001967 20 6 -0.000001019 0.000001347 0.000001985 21 6 0.000000765 -0.000001172 0.000003005 22 6 0.000001222 -0.000001581 -0.000001976 23 6 -0.000000361 0.000000723 0.000002094 24 6 0.000000226 -0.000000264 -0.000002176 25 6 -0.000000414 0.000000364 0.000003721 26 6 0.000000745 -0.000000763 -0.000002751 27 6 -0.000000403 0.000000633 -0.000002106 28 6 0.000000235 -0.000000479 -0.000002899 29 6 -0.000000821 0.000000949 -0.000002159 30 6 -0.000000248 0.000000531 -0.000002887 31 6 -0.000000572 0.000000873 -0.000003095 32 1 0.000000611 -0.000000714 -0.000000598 33 1 0.000000523 -0.000000821 0.000000917 34 1 0.000000913 -0.000001365 0.000001054 35 1 -0.000000689 0.000001121 -0.000001345 36 1 -0.000000571 0.000000845 -0.000000872 37 1 -0.000000236 0.000000387 -0.000002084 38 1 -0.000000633 0.000000825 0.000001300 39 1 -0.000001143 0.000001596 0.000001369 40 1 0.000000441 -0.000000686 0.000002023 41 1 -0.000001472 0.000002000 0.000002251 42 1 0.000000962 -0.000001461 0.000003119 43 1 0.000001581 -0.000002107 -0.000002227 44 1 -0.000000583 0.000000712 0.000004237 45 1 0.000001067 -0.000001457 -0.000003060 46 1 -0.000000565 0.000000943 -0.000001412 47 1 0.000000605 -0.000000760 -0.000003537 48 1 -0.000001163 0.000001659 -0.000002026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000066 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= -2.77D-11 DEPred=-2.42D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.63671687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50219 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -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 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.315630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633127 2.627139 2 9 0 -3.562615 -1.017877 1.751506 3 9 0 -6.953658 -0.906181 -1.480694 4 8 0 -0.769906 0.275547 -1.203635 5 7 0 -2.138740 1.986181 0.763985 6 7 0 1.556313 -1.068445 0.257638 7 7 0 -1.855250 2.696682 -0.349377 8 7 0 -3.726374 3.486137 0.631527 9 7 0 8.613565 0.928115 -1.745826 10 6 0 -1.497814 -0.216167 -0.101792 11 6 0 -0.873094 -1.582565 0.305073 12 6 0 -1.381771 0.793729 1.068035 13 6 0 -2.971744 -0.418645 -0.466322 14 6 0 -0.802280 -2.536252 -0.888864 15 6 0 0.489297 -1.406005 0.914284 16 6 0 -3.934333 -0.803303 0.467793 17 6 0 -3.417792 -0.208307 -1.772192 18 6 0 2.655889 -0.964239 1.077973 19 6 0 -5.274497 -0.973791 0.158921 20 6 0 -4.752360 -0.368218 -2.134176 21 6 0 -3.260866 2.458885 1.325292 22 6 0 2.411826 -1.233735 2.402343 23 6 0 -5.660374 -0.748567 -1.155942 24 6 0 3.943020 -0.572128 0.491626 25 6 0 -2.836137 3.584629 -0.383383 26 6 0 5.139556 -0.645154 1.221754 27 6 0 3.982840 -0.109121 -0.832827 28 6 0 6.342450 -0.258849 0.652494 29 6 0 5.180354 0.278345 -1.413929 30 6 0 6.367809 0.206444 -0.671247 31 6 0 7.605530 0.604015 -1.263509 32 1 0 -1.531105 -2.008901 1.069152 33 1 0 -0.331250 1.063730 1.198438 34 1 0 -1.765290 0.383518 2.000833 35 1 0 -0.133753 -2.135251 -1.652105 36 1 0 -1.794010 -2.674822 -1.327433 37 1 0 -0.424515 -3.511294 -0.570388 38 1 0 -0.985364 1.225214 -1.278107 39 1 0 -2.686367 0.082946 -2.517842 40 1 0 -5.988727 -1.269216 0.918754 41 1 0 -5.088824 -0.202984 -3.151949 42 1 0 -3.686944 2.036012 2.224012 43 1 0 3.095119 -1.209385 3.239905 44 1 0 -2.900645 4.328059 -1.165799 45 1 0 5.137218 -1.017718 2.241085 46 1 0 3.057363 -0.055737 -1.396080 47 1 0 7.264108 -0.319672 1.222204 48 1 0 5.203988 0.638289 -2.437570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454818 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545750 4.266736 6.301748 0.000000 5 N 4.998358 3.467994 6.048783 2.944741 0.000000 6 N 2.562173 5.332694 8.687216 3.058255 4.820845 7 N 5.869888 4.596385 6.344625 2.787405 1.350834 8 N 7.094546 4.644061 5.845451 4.734597 2.188148 9 N 9.345254 12.817082 15.677160 9.421748 11.091921 10 C 3.815818 2.888055 5.669544 1.409145 2.451671 11 C 2.840293 3.105571 6.373360 2.395711 3.814238 12 C 3.593761 2.916356 6.358588 2.409020 1.444781 13 C 4.998345 2.372124 4.137907 2.423556 2.826789 14 C 3.952733 4.110532 6.391153 2.829549 4.997043 15 C 1.749197 4.155668 7.834750 2.983084 4.293727 16 C 5.234939 1.353564 3.594928 3.737806 3.330631 17 C 6.233201 3.618401 3.615846 2.751122 3.589421 18 C 2.536747 6.255104 9.944523 4.298707 5.638442 19 C 6.554624 2.338548 2.347870 4.869163 4.354366 20 C 7.394291 4.115347 2.358422 4.140082 4.557800 21 C 5.883945 3.515762 5.730091 4.167411 1.340777 22 C 1.712541 6.013662 10.143843 5.040280 5.810312 23 C 7.505853 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623684 11.078773 5.079777 6.603554 25 C 7.016625 5.125289 6.190755 3.986496 2.087547 26 C 4.702805 8.726245 12.394239 6.453831 7.752875 27 C 4.966828 8.027360 10.984627 4.782684 6.664371 28 C 6.077176 9.994712 13.481692 7.369966 8.774006 29 C 6.285540 9.388274 12.191875 5.953976 7.824906 30 C 6.759531 10.294757 13.392334 7.157876 8.808447 31 C 8.184086 11.681109 14.638914 8.382088 10.048478 32 H 2.797448 2.361095 6.092764 3.311146 4.052534 33 H 3.241740 3.883387 7.410437 2.565853 2.075255 34 H 3.293183 2.292694 6.379930 3.357240 2.058589 35 H 4.400680 4.958850 6.931890 2.533331 5.181087 36 H 4.822414 3.918329 5.456514 3.125507 5.120333 37 H 3.893445 4.632062 7.088369 3.854928 5.911121 38 H 5.145237 4.566425 6.340695 0.976644 2.465661 39 H 6.426916 4.495215 4.501535 2.331750 3.833091 40 H 6.972801 2.577337 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762140 5.369355 42 H 5.780655 3.092726 5.749153 4.832920 2.128638 43 H 2.449417 6.824766 11.106480 6.073589 6.613252 44 H 7.958345 6.126002 6.627469 4.578682 3.128731 45 H 4.435367 8.713598 12.651219 6.959363 8.009044 46 H 4.893290 7.393046 10.047435 3.846398 5.986217 47 H 6.780830 10.862117 14.484285 8.413344 9.692289 48 H 7.109436 9.856195 12.292654 6.110776 8.122956 6 7 8 9 10 6 N 0.000000 7 N 5.116973 0.000000 8 N 6.985040 2.255330 0.000000 9 N 7.602955 10.708594 12.824561 0.000000 10 C 3.191121 2.945123 4.383069 10.307871 0.000000 11 C 2.483664 4.439020 5.825763 10.025288 1.556553 12 C 3.571662 2.419602 3.596771 10.384729 1.549791 13 C 4.631378 3.311419 4.125779 11.733298 1.531780 14 C 3.005309 5.365016 6.865208 10.069477 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529176 16 C 5.501060 4.152138 4.297598 12.858758 2.570172 17 C 5.440750 3.592339 4.418371 12.084937 2.544919 18 C 1.375819 5.982479 7.793487 6.859209 4.382317 19 C 6.832178 5.042022 4.744576 14.146504 3.860738 20 C 6.783100 4.579560 4.853639 13.434256 3.840023 21 C 6.065241 2.199277 1.324105 12.360304 3.507253 22 C 2.314948 6.420910 7.942951 7.768041 4.753043 23 C 7.360781 5.196081 4.986795 14.384178 4.326846 24 C 2.448970 6.709124 8.678058 5.391744 5.484663 25 C 6.430834 1.323535 1.353611 11.832540 4.039364 26 C 3.734746 7.909718 9.799012 4.832230 6.781628 27 C 2.827976 6.495349 8.631465 4.832498 5.530229 28 C 4.870161 8.771613 10.742745 3.509812 7.876580 29 C 4.212084 7.515408 9.685227 3.509885 6.823795 30 C 5.063464 8.597883 10.693275 2.592093 7.897525 31 C 6.457866 9.732484 11.845244 1.163531 9.213747 32 H 3.327937 4.925425 5.933478 10.929982 2.141521 33 H 2.999028 2.717506 4.209074 9.417897 2.165549 34 H 4.022434 3.298834 3.917536 11.047835 2.202770 35 H 2.764329 5.292281 7.051376 9.268687 2.819045 36 H 4.039500 5.460165 6.747515 11.021516 2.763134 37 H 3.252202 6.374545 7.830128 10.137894 3.497058 38 H 3.752266 1.945369 4.033808 9.614908 1.929741 39 H 5.198973 3.496371 4.752036 11.357763 2.709138 40 H 7.576609 5.867038 5.273910 15.005171 4.724270 41 H 7.518786 5.168992 5.457158 13.820710 4.711580 42 H 6.402814 3.227060 2.154165 12.972647 3.908192 43 H 3.358825 7.255788 8.682414 7.738195 5.766147 44 H 7.142331 2.102566 2.149661 12.019695 4.873401 45 H 4.093839 8.330778 10.071675 5.636197 7.082033 46 H 2.452246 5.727580 7.916764 5.653464 4.738202 47 H 5.836949 9.732982 11.645761 3.491018 8.861994 48 H 4.845887 7.643977 9.863111 3.491092 7.148433 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827974 4.486770 17 C 3.560773 3.635430 1.395885 3.611163 4.890498 18 C 3.665163 4.403776 5.861124 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851789 5.829125 20 C 4.740599 4.792197 2.440261 4.674859 6.151835 21 C 4.803709 2.523871 3.402007 5.991538 5.400928 22 C 3.912917 4.503594 6.154383 4.781116 2.437235 23 C 5.074266 5.062727 2.795202 5.183457 6.522002 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570226 3.465678 4.006429 6.469720 6.135868 26 C 6.153942 6.679949 8.288190 6.583037 4.722112 27 C 5.200572 5.762592 6.971110 5.365770 4.115720 28 C 7.344182 7.806675 9.382510 7.655686 5.970252 29 C 6.562179 7.034718 8.236532 6.632463 5.501239 30 C 7.522263 7.964044 9.362691 7.679839 6.298477 31 C 8.895428 9.286746 10.656456 8.982923 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114117 33 H 2.845096 1.092474 3.455585 4.187907 2.617944 34 H 2.745378 1.088793 2.861092 4.219336 3.076710 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745763 3.881456 2.131142 3.614354 4.907270 40 H 5.161830 5.049957 3.426965 5.636673 6.479469 41 H 5.623755 5.704731 3.426533 5.379605 7.006920 42 H 4.969324 2.862407 3.711435 6.238340 5.568110 43 H 4.949668 5.363956 7.153196 5.830697 3.498211 44 H 6.419494 4.448425 4.798491 7.183216 6.978390 45 H 6.339640 6.866920 8.569959 6.883325 4.849158 46 H 4.546825 5.147754 6.111161 4.615959 3.708904 47 H 8.285534 8.718638 10.374661 8.627656 6.868260 48 H 7.027461 7.462282 8.476174 6.967888 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620366 6.751628 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439583 4.090592 6.840097 4.147095 4.710094 22 C 6.648420 7.243113 1.373371 8.011246 8.523772 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709656 1.467740 9.232261 9.085486 25 C 4.602661 4.080867 7.279431 5.197970 4.728867 26 C 9.106533 9.076494 2.508204 10.473304 10.449352 27 C 8.053269 7.460670 2.478545 9.350375 8.835404 28 C 10.292853 10.057037 3.777478 11.649387 11.439943 29 C 9.369545 8.619356 3.758526 10.646390 9.979760 30 C 10.413988 9.856069 4.267156 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426614 32 H 2.755105 3.856807 4.315358 3.989104 4.830076 33 H 4.123331 4.468720 3.612502 5.446813 5.718654 34 H 2.909210 4.161338 4.713273 4.189207 5.156161 35 H 4.551095 3.809521 4.075132 5.572796 4.968534 36 H 3.362500 2.986332 5.339820 4.149283 3.837068 37 H 4.553006 4.616684 4.323595 5.522059 5.572666 38 H 3.982395 2.866323 4.858348 5.029646 4.178772 39 H 3.355127 1.084346 6.524277 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347718 4.591193 7.109602 3.980432 5.090112 43 H 7.567212 8.278966 2.219677 8.921795 9.548363 44 H 5.483430 4.605840 7.994873 5.958160 5.140196 45 H 9.245733 9.484183 2.740927 10.617963 10.833675 46 H 7.274387 6.487864 2.665989 8.525300 7.850746 47 H 11.234239 11.094223 4.655314 12.600597 12.476504 48 H 9.696816 8.688760 4.628169 10.915091 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853825 0.000000 23 C 4.711891 8.834998 0.000000 24 C 7.859899 2.536360 9.745296 0.000000 25 C 2.089800 7.649707 5.229699 8.000078 0.000000 26 C 8.956163 3.029972 11.059052 1.403609 9.169472 27 C 7.982694 3.768178 9.669792 1.403615 7.768156 28 C 10.003120 4.411596 12.148171 2.425137 10.004590 29 C 9.138506 4.951269 10.892314 2.425992 8.732564 30 C 10.088164 5.212569 12.075768 2.799652 9.808549 31 C 11.323470 6.617428 13.335114 4.228213 10.894360 32 H 4.797790 4.233791 4.856989 5.688928 5.924572 33 H 3.247337 3.775209 6.101400 4.630875 3.889929 34 H 2.645798 4.497223 5.139895 5.981285 4.132591 35 H 6.304746 4.871473 5.719495 4.864053 6.452098 36 H 5.961842 5.803190 4.323036 6.375250 6.415449 37 H 6.876156 4.697790 5.948929 5.370468 7.496868 38 H 3.671177 5.579699 5.076067 5.536367 3.129335 39 H 4.554648 7.206486 3.375042 7.309911 4.103673 40 H 4.637374 8.530626 2.164082 9.965338 5.932470 41 H 5.520206 9.390013 2.146713 9.746082 5.204380 42 H 1.080769 6.922286 4.803373 8.247418 3.149698 43 H 7.584226 1.081200 9.807878 2.945857 8.443375 44 H 3.135141 8.478652 5.778264 8.578732 1.081214 45 H 9.135275 2.738691 11.322554 2.164547 9.573078 46 H 7.324562 4.028947 8.748522 2.148134 7.000798 47 H 10.886049 5.076700 13.148451 3.409854 10.946982 48 H 9.440734 5.892826 11.027253 3.411061 8.805920 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810346 6.134353 8.076458 7.512714 8.386274 33 H 5.731540 4.910498 6.825360 6.149721 7.007714 34 H 7.024388 6.427544 8.244156 7.740390 8.562632 35 H 6.187668 4.660768 7.125536 5.841396 6.979680 36 H 7.661086 6.340304 8.715447 7.574327 8.680297 37 H 6.510408 5.573907 7.606948 6.818173 7.743863 38 H 6.874753 5.163504 7.721821 6.239478 7.448176 39 H 8.704009 6.881460 9.575354 7.946201 9.241389 40 H 11.149885 10.190486 12.375365 11.514544 12.545503 41 H 11.133038 9.363879 12.047860 10.426333 11.729278 42 H 9.279023 8.530618 10.407920 9.744382 10.622048 43 H 2.927629 4.311122 4.259504 5.312223 5.292654 44 H 9.750799 8.196450 10.477629 9.042361 10.155616 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322559 3.301125 0.000000 34 H 9.925564 2.578089 1.778482 0.000000 35 H 8.218946 3.061666 4.289298 4.727586 0.000000 36 H 9.955210 2.501238 4.743043 4.520135 1.775669 37 H 9.049741 2.483912 4.905944 4.855761 1.774303 38 H 8.613336 4.033232 2.566557 3.473929 3.486810 39 H 10.381137 4.310103 4.507688 4.621380 3.490808 40 H 13.895146 4.521077 6.126002 4.662600 6.452910 41 H 12.859396 5.808304 6.570003 6.159628 5.525932 42 H 11.905183 4.726803 3.641128 2.544268 6.711847 43 H 6.626686 5.172363 4.590713 5.262719 5.934189 44 H 11.147096 6.857675 4.779880 5.184206 7.047451 45 H 4.583095 6.842690 5.943373 7.047397 6.647476 46 H 4.597680 5.562937 4.412191 5.915230 3.817480 47 H 2.673675 8.957271 7.720351 9.090147 8.141641 48 H 2.673386 8.041530 6.636295 8.266509 6.066379 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133474 4.671950 2.394813 0.000000 40 H 4.961525 6.181012 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731746 2.501129 4.303173 42 H 6.195798 7.016033 4.496751 5.225017 4.233962 43 H 6.849209 5.674939 6.556679 8.261195 9.375903 44 H 7.091622 8.242645 3.648090 4.460372 6.723920 45 H 7.970083 6.712315 7.409552 9.223195 11.207071 46 H 5.513632 4.974547 4.242452 5.853890 9.416089 47 H 9.700354 8.515560 8.757397 10.637763 13.290272 48 H 7.821834 7.237780 6.324311 7.910282 11.839778 41 42 43 44 45 41 H 0.000000 42 H 5.989936 0.000000 43 H 10.432907 7.586897 0.000000 44 H 5.409554 4.166841 9.274842 0.000000 45 H 11.589673 9.337633 2.281348 10.236768 0.000000 46 H 8.334574 7.935122 4.777519 7.400578 4.298856 47 H 13.105028 11.246261 4.716267 11.429180 2.459481 48 H 10.351814 10.135712 6.332058 8.995381 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931877761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1389281395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3191 617. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001353 -0.000001757 -0.000001381 2 9 0.000000950 -0.000001181 0.000001055 3 9 -0.000000584 0.000000892 0.000002695 4 8 -0.000000555 0.000000879 0.000000697 5 7 0.000000230 -0.000000527 0.000002230 6 7 0.000000092 -0.000000158 -0.000001528 7 7 -0.000000022 0.000000237 0.000002578 8 7 0.000000148 -0.000000638 0.000004244 9 7 -0.000000815 0.000001205 -0.000003364 10 6 -0.000000081 0.000000042 0.000000486 11 6 0.000000097 -0.000000132 -0.000000547 12 6 0.000000410 -0.000000866 0.000001141 13 6 -0.000000237 0.000000311 0.000001313 14 6 -0.000000325 0.000000601 -0.000001324 15 6 0.000000445 -0.000000594 -0.000001168 16 6 0.000000244 -0.000000349 0.000001142 17 6 -0.000000806 0.000001097 0.000001557 18 6 0.000000550 -0.000000729 -0.000001865 19 6 0.000000103 -0.000000169 0.000001803 20 6 -0.000000949 0.000001329 0.000001992 21 6 0.000000535 -0.000000767 0.000003273 22 6 0.000001086 -0.000001536 -0.000001796 23 6 -0.000000666 0.000000671 0.000002220 24 6 0.000000322 -0.000000318 -0.000002161 25 6 -0.000000052 0.000000074 0.000003615 26 6 0.000000486 -0.000000756 -0.000002813 27 6 -0.000000355 0.000000542 -0.000001789 28 6 0.000000365 -0.000000299 -0.000003248 29 6 -0.000000476 0.000000968 -0.000002216 30 6 -0.000000348 0.000000474 -0.000002774 31 6 -0.000000642 0.000000883 -0.000003106 32 1 0.000000473 -0.000000745 -0.000000552 33 1 0.000000583 -0.000000789 0.000000856 34 1 0.000000959 -0.000001335 0.000001125 35 1 -0.000000779 0.000001022 -0.000001275 36 1 -0.000000579 0.000000834 -0.000000897 37 1 -0.000000209 0.000000336 -0.000002063 38 1 -0.000000565 0.000000791 0.000001292 39 1 -0.000001185 0.000001618 0.000001303 40 1 0.000000449 -0.000000672 0.000001948 41 1 -0.000001454 0.000002000 0.000002265 42 1 0.000001076 -0.000001521 0.000003020 43 1 0.000001498 -0.000002098 -0.000002192 44 1 -0.000000572 0.000000738 0.000004189 45 1 0.000001055 -0.000001407 -0.000003007 46 1 -0.000000702 0.000000915 -0.000001447 47 1 0.000000563 -0.000000725 -0.000003581 48 1 -0.000001114 0.000001611 -0.000001944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000056 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 1.59D-11 DEPred=-1.32D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-4.07315313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 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R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.335076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633117 2.627136 2 9 0 -3.562614 -1.017891 1.751498 3 9 0 -6.953653 -0.906175 -1.480706 4 8 0 -0.769903 0.275563 -1.203625 5 7 0 -2.138748 1.986176 0.764003 6 7 0 1.556316 -1.068446 0.257633 7 7 0 -1.855259 2.696686 -0.349354 8 7 0 -3.726392 3.486121 0.631548 9 7 0 8.613574 0.928085 -1.745836 10 6 0 -1.497813 -0.216162 -0.101789 11 6 0 -0.873092 -1.582562 0.305067 12 6 0 -1.381775 0.793725 1.068047 13 6 0 -2.971743 -0.418638 -0.466324 14 6 0 -0.802277 -2.536241 -0.888876 15 6 0 0.489298 -1.406003 0.914279 16 6 0 -3.934332 -0.803307 0.467786 17 6 0 -3.417789 -0.208289 -1.772192 18 6 0 2.655890 -0.964235 1.077971 19 6 0 -5.274495 -0.973796 0.158911 20 6 0 -4.752356 -0.368201 -2.134180 21 6 0 -3.260879 2.458870 1.325310 22 6 0 2.411824 -1.233724 2.402341 23 6 0 -5.660371 -0.748561 -1.155950 24 6 0 3.943023 -0.572129 0.491623 25 6 0 -2.836153 3.584625 -0.383358 26 6 0 5.139551 -0.645104 1.221769 27 6 0 3.982852 -0.109178 -0.832849 28 6 0 6.342446 -0.258806 0.652507 29 6 0 5.180368 0.278280 -1.413953 30 6 0 6.367815 0.206429 -0.671254 31 6 0 7.605537 0.603992 -1.263518 32 1 0 -1.531104 -2.008904 1.069143 33 1 0 -0.331255 1.063729 1.198451 34 1 0 -1.765293 0.383507 2.000841 35 1 0 -0.133750 -2.135235 -1.652115 36 1 0 -1.794006 -2.674810 -1.327446 37 1 0 -0.424510 -3.511285 -0.570405 38 1 0 -0.985363 1.225230 -1.278090 39 1 0 -2.686364 0.082972 -2.517839 40 1 0 -5.988725 -1.269230 0.918740 41 1 0 -5.088818 -0.202959 -3.151952 42 1 0 -3.686956 2.035987 2.224026 43 1 0 3.095114 -1.209372 3.239906 44 1 0 -2.900663 4.328059 -1.165771 45 1 0 5.137206 -1.017620 2.241117 46 1 0 3.057382 -0.055831 -1.396115 47 1 0 7.264097 -0.319589 1.222231 48 1 0 5.204009 0.638180 -2.437610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454813 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545739 4.266733 6.301750 0.000000 5 N 4.998343 3.467991 6.048779 2.944740 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820853 7 N 5.869873 4.596381 6.344619 2.787402 1.350834 8 N 7.094531 4.644054 5.845434 4.734593 2.188148 9 N 9.345255 12.817087 15.677160 9.421752 11.091946 10 C 3.815811 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105567 6.373359 2.395711 3.814236 12 C 3.593747 2.916354 6.358587 2.409018 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826786 14 C 3.952739 4.110526 6.391150 2.829551 4.997041 15 C 1.749197 4.155666 7.834749 2.983080 4.293726 16 C 5.234936 1.353564 3.594927 3.737805 3.330629 17 C 6.233198 3.618400 3.615846 2.751124 3.589416 18 C 2.536747 6.255103 9.944522 4.298702 5.638445 19 C 6.554622 2.338549 2.347869 4.869163 4.354363 20 C 7.394288 4.115347 2.358422 4.140084 4.557796 21 C 5.883931 3.515757 5.730082 4.167409 1.340777 22 C 1.712540 6.013659 10.143840 5.040270 5.810302 23 C 7.505851 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623685 11.078773 5.079775 6.603563 25 C 7.016609 5.125282 6.190741 3.986492 2.087547 26 C 4.702805 8.726240 12.394237 6.453821 7.752859 27 C 4.966829 8.027371 10.984629 4.782696 6.664415 28 C 6.077177 9.994710 13.481689 7.369958 8.773997 29 C 6.285542 9.388284 12.191877 5.953988 7.824951 30 C 6.759533 10.294762 13.392334 7.157878 8.808466 31 C 8.184087 11.681114 14.638913 8.382091 10.048500 32 H 2.797450 2.361091 6.092765 3.311147 4.052531 33 H 3.241725 3.883386 7.410436 2.565849 2.075255 34 H 3.293168 2.292695 6.379932 3.357239 2.058589 35 H 4.400685 4.958845 6.931886 2.533334 5.181088 36 H 4.822419 3.918323 5.456511 3.125511 5.120332 37 H 3.893455 4.632056 7.088367 3.854929 5.911119 38 H 5.145225 4.566423 6.340696 0.976644 2.465660 39 H 6.426913 4.495215 4.501535 2.331753 3.833087 40 H 6.972799 2.577338 2.611558 5.841825 5.044198 41 H 8.346996 5.199734 2.600997 4.762142 5.369351 42 H 5.780640 3.092720 5.749145 4.832916 2.128637 43 H 2.449416 6.824761 11.106476 6.073578 6.613239 44 H 7.958330 6.125995 6.627452 4.578678 3.128731 45 H 4.435366 8.713587 12.651216 6.959347 8.009005 46 H 4.893292 7.393062 10.047440 3.846424 5.986290 47 H 6.780830 10.862110 14.484281 8.413331 9.692266 48 H 7.109438 9.856211 12.292659 6.110797 8.123023 6 7 8 9 10 6 N 0.000000 7 N 5.116981 0.000000 8 N 6.985048 2.255330 0.000000 9 N 7.602955 10.708621 12.824596 0.000000 10 C 3.191125 2.945121 4.383063 10.307878 0.000000 11 C 2.483664 4.439018 5.825758 10.025287 1.556553 12 C 3.571670 2.419601 3.596770 10.384747 1.549791 13 C 4.631379 3.311414 4.125768 11.733302 1.531780 14 C 3.005306 5.365014 6.865201 10.069468 2.546772 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501061 4.152134 4.297587 12.858763 2.570171 17 C 5.440751 3.592332 4.418356 12.084938 2.544919 18 C 1.375819 5.982480 7.793490 6.859210 4.382317 19 C 6.832179 5.042018 4.744562 14.146507 3.860738 20 C 6.783100 4.579553 4.853622 13.434256 3.840023 21 C 6.065250 2.199277 1.324105 12.360334 3.507250 22 C 2.314948 6.420899 7.942942 7.768043 4.753037 23 C 7.360782 5.196076 4.986778 14.384179 4.326845 24 C 2.448970 6.709133 8.678070 5.391745 5.484665 25 C 6.430842 1.323535 1.353612 11.832573 4.039358 26 C 3.734749 7.909700 9.798996 4.832230 6.781622 27 C 2.827973 6.495397 8.631517 4.832498 5.530243 28 C 4.870163 8.771603 10.742738 3.509812 7.876576 29 C 4.212081 7.515458 9.685282 3.509885 6.823808 30 C 5.063464 8.597904 10.693301 2.592093 7.897530 31 C 6.457866 9.732508 11.845276 1.163531 9.213753 32 H 3.327937 4.925422 5.933471 10.929981 2.141521 33 H 2.999039 2.717505 4.209075 9.417919 2.165549 34 H 4.022440 3.298834 3.917536 11.047852 2.202771 35 H 2.764326 5.292281 7.051371 9.268678 2.819046 36 H 4.039497 5.460163 6.747506 11.021507 2.763135 37 H 3.252196 6.374543 7.830121 10.137880 3.497058 38 H 3.752269 1.945367 4.033806 9.614919 1.929741 39 H 5.198975 3.496364 4.752023 11.357764 2.709139 40 H 7.576610 5.867034 5.273897 15.005175 4.724269 41 H 7.518786 5.168985 5.457141 13.820708 4.711580 42 H 6.402820 3.227060 2.154165 12.972675 3.908188 43 H 3.358826 7.255774 8.682403 7.738200 5.766140 44 H 7.142339 2.102566 2.149662 12.019731 4.873395 45 H 4.093845 8.330737 10.071632 5.636195 7.082021 46 H 2.452238 5.727661 7.916845 5.653465 4.738226 47 H 5.836952 9.732957 11.645737 3.491017 8.861987 48 H 4.845882 7.644052 9.863193 3.491092 7.148453 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486769 17 C 3.560774 3.635429 1.395885 3.611164 4.890498 18 C 3.665164 4.403778 5.861124 4.277688 2.217222 19 C 4.445706 4.370804 2.449854 4.851785 5.829124 20 C 4.740600 4.792196 2.440261 4.674859 6.151834 21 C 4.803706 2.523871 3.402000 5.991533 5.400927 22 C 3.912917 4.503585 6.154379 4.781119 2.437235 23 C 5.074265 5.062726 2.795203 5.183455 6.522002 24 C 4.924504 5.527322 6.982492 5.318024 3.578016 25 C 5.570221 3.465677 4.006418 6.469714 6.135866 26 C 6.153946 6.679936 8.288186 6.583049 4.722115 27 C 5.200569 5.762626 6.971119 5.365747 4.115718 28 C 7.344184 7.806669 9.382507 7.655694 5.970254 29 C 6.562176 7.034751 8.236541 6.632442 5.501237 30 C 7.522262 7.964058 9.362694 7.679832 6.298477 31 C 8.895428 9.286763 10.656459 8.982915 7.708679 32 H 1.094787 2.806604 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187909 2.617945 34 H 2.745378 1.088794 2.861094 4.219335 3.076710 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728872 39 H 3.745765 3.881456 2.131143 3.614358 4.907271 40 H 5.161828 5.049957 3.426965 5.636669 6.479468 41 H 5.623756 5.704729 3.426533 5.379606 7.006920 42 H 4.969319 2.862406 3.711428 6.238333 5.568109 43 H 4.949667 5.363945 7.153191 5.830701 3.498211 44 H 6.419489 4.448424 4.798480 7.183210 6.978388 45 H 6.339648 6.866890 8.569951 6.883352 4.849164 46 H 4.546818 5.147810 6.111176 4.615917 3.708899 47 H 8.285539 8.718621 10.374654 8.627672 6.868263 48 H 7.027456 7.462330 8.476187 6.967855 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620367 6.751626 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439576 4.090584 6.840101 4.147087 4.710085 22 C 6.648417 7.243109 1.373371 8.011244 8.523768 23 C 2.370385 2.387640 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085485 25 C 4.602651 4.080853 7.279433 5.197959 4.728852 26 C 9.106529 9.076490 2.508205 10.473302 10.449349 27 C 8.053278 7.460676 2.478545 9.350381 8.835407 28 C 10.292851 10.057033 3.777479 11.649385 11.439940 29 C 9.369554 8.619361 3.758526 10.646396 9.979763 30 C 10.413991 9.856069 4.267157 11.731389 11.230697 31 C 11.753573 11.064911 5.695692 13.054039 12.426613 32 H 2.755104 3.856809 4.315360 3.989103 4.830078 33 H 4.123331 4.468718 3.612505 5.446812 5.718652 34 H 2.909212 4.161339 4.713275 4.189209 5.156162 35 H 4.551092 3.809521 4.075132 5.572792 4.968532 36 H 3.362495 2.986334 5.339820 4.149278 3.837069 37 H 4.553003 4.616685 4.323595 5.522056 5.572667 38 H 3.982395 2.866324 4.858344 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347711 4.591186 7.109605 3.980424 5.090104 43 H 7.567208 8.278961 2.219678 8.921792 9.548358 44 H 5.483420 4.605824 7.994876 5.958148 5.140178 45 H 9.245725 9.484177 2.740928 10.617957 10.833670 46 H 7.274401 6.487874 2.665988 8.525311 7.850752 47 H 11.234233 11.094217 4.655315 12.600592 12.476498 48 H 9.696829 8.688768 4.628170 10.915101 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853816 0.000000 23 C 4.711882 8.834996 0.000000 24 C 7.859910 2.536360 9.745296 0.000000 25 C 2.089800 7.649697 5.229686 8.000088 0.000000 26 C 8.956148 3.029970 11.059049 1.403609 9.169454 27 C 7.982741 3.768181 9.669797 1.403615 7.768208 28 C 10.003113 4.411596 12.148169 2.425137 10.004582 29 C 9.138555 4.951272 10.892318 2.425993 8.732620 30 C 10.088186 5.212571 12.075769 2.799652 9.808574 31 C 11.323497 6.617430 13.335115 4.228214 10.894390 32 H 4.797785 4.233792 4.856990 5.688929 5.924566 33 H 3.247338 3.775199 6.101399 4.630884 3.889929 34 H 2.645799 4.497215 5.139897 5.981292 4.132591 35 H 6.304743 4.871476 5.719491 4.864051 6.452095 36 H 5.961836 5.803193 4.323034 6.375248 6.415442 37 H 6.876152 4.697797 5.948928 5.370464 7.496862 38 H 3.671176 5.579687 5.076069 5.536368 3.129331 39 H 4.554641 7.206482 3.375042 7.309910 4.103659 40 H 4.637367 8.530624 2.164082 9.965340 5.932460 41 H 5.520196 9.390009 2.146713 9.746080 5.204364 42 H 1.080769 6.922277 4.803365 8.247428 3.149698 43 H 7.584215 1.081200 9.807875 2.945859 8.443363 44 H 3.135141 8.478642 5.778248 8.578743 1.081214 45 H 9.135235 2.738687 11.322550 2.164548 9.573034 46 H 7.324636 4.028951 8.748529 2.148133 7.000882 47 H 10.886027 5.076698 13.148447 3.409854 10.946957 48 H 9.440805 5.892830 11.027260 3.411061 8.806003 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134350 8.076461 7.512711 8.386274 33 H 5.731524 4.910541 6.825353 6.149762 7.007732 34 H 7.024376 6.427575 8.244150 7.740420 8.562646 35 H 6.187682 4.660743 7.125545 5.841372 6.979673 36 H 7.661098 6.340283 8.715455 7.574307 8.680291 37 H 6.510427 5.573873 7.606960 6.818140 7.743852 38 H 6.874737 5.163530 7.721810 6.239504 7.448183 39 H 8.704005 6.881465 9.575350 7.946206 9.241389 40 H 11.149883 10.190493 12.375364 11.514551 12.545506 41 H 11.133035 9.363880 12.047856 10.426333 11.729276 42 H 9.279008 8.530661 10.407913 9.744428 10.622069 43 H 2.927626 4.311129 4.259504 5.312231 5.292659 44 H 9.750781 8.196505 10.477620 9.042420 10.155642 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322579 3.301125 0.000000 34 H 9.925579 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501238 4.743044 4.520135 1.775669 37 H 9.049727 2.483912 4.905945 4.855760 1.774302 38 H 8.613345 4.033232 2.566553 3.473929 3.486813 39 H 10.381137 4.310106 4.507686 4.621381 3.490811 40 H 13.895149 4.521076 6.126002 4.662602 6.452905 41 H 12.859394 5.808306 6.570000 6.159630 5.525930 42 H 11.905208 4.726796 3.641129 2.544267 6.711843 43 H 6.626691 5.172364 4.590701 5.262708 5.934193 44 H 11.147128 6.857669 4.779879 5.184206 7.047446 45 H 4.583094 6.842698 5.943336 7.047367 6.647503 46 H 4.597680 5.562930 4.412261 5.915278 3.817431 47 H 2.673674 8.957275 7.720331 9.090130 8.141658 48 H 2.673386 8.041524 6.636353 8.266552 6.066342 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671955 2.394814 0.000000 40 H 4.961519 6.181007 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731747 2.501128 4.303173 42 H 6.195791 7.016026 4.496749 5.225011 4.233955 43 H 6.849212 5.674947 6.556666 8.261190 9.375901 44 H 7.091614 8.242639 3.648087 4.460355 6.723909 45 H 7.970109 6.712355 7.409524 9.223189 11.207066 46 H 5.513595 4.974487 4.242503 5.853900 9.416100 47 H 9.700369 8.515583 8.757378 10.637757 13.290268 48 H 7.821802 7.237730 6.324353 7.910290 11.839789 41 42 43 44 45 41 H 0.000000 42 H 5.989928 0.000000 43 H 10.432903 7.586886 0.000000 44 H 5.409534 4.166842 9.274830 0.000000 45 H 11.589670 9.337593 2.281335 10.236723 0.000000 46 H 8.334578 7.935189 4.777527 7.400665 4.298856 47 H 13.105022 11.246240 4.716264 11.429153 2.459480 48 H 10.351816 10.135777 6.332067 8.995471 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937346036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394749117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3408 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2621 2160. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001132 -0.000001693 -0.000001435 2 9 0.000000710 -0.000001219 0.000001001 3 9 -0.000000753 0.000000877 0.000002654 4 8 -0.000000550 0.000000635 0.000000411 5 7 0.000000442 -0.000000571 0.000002468 6 7 0.000000203 -0.000000170 -0.000001273 7 7 -0.000000317 0.000000158 0.000002725 8 7 0.000000400 -0.000000301 0.000003873 9 7 -0.000000826 0.000001224 -0.000003385 10 6 0.000000020 0.000000002 0.000000709 11 6 0.000000219 -0.000000286 -0.000000670 12 6 0.000000609 -0.000000576 0.000001248 13 6 -0.000000173 0.000000220 0.000000921 14 6 -0.000000427 0.000000498 -0.000001211 15 6 0.000000468 -0.000000636 -0.000001036 16 6 0.000000199 -0.000000380 0.000001520 17 6 -0.000000812 0.000001126 0.000001428 18 6 0.000000430 -0.000000670 -0.000001852 19 6 0.000000111 -0.000000177 0.000001914 20 6 -0.000001020 0.000001341 0.000002010 21 6 0.000000686 -0.000001074 0.000003016 22 6 0.000001203 -0.000001604 -0.000001961 23 6 -0.000000375 0.000000709 0.000002110 24 6 0.000000206 -0.000000267 -0.000002191 25 6 -0.000000402 0.000000373 0.000003782 26 6 0.000000717 -0.000000767 -0.000002750 27 6 -0.000000405 0.000000618 -0.000002064 28 6 0.000000253 -0.000000458 -0.000002934 29 6 -0.000000803 0.000000950 -0.000002168 30 6 -0.000000265 0.000000517 -0.000002860 31 6 -0.000000532 0.000000893 -0.000003121 32 1 0.000000597 -0.000000716 -0.000000598 33 1 0.000000530 -0.000000813 0.000000908 34 1 0.000000913 -0.000001356 0.000001068 35 1 -0.000000698 0.000001114 -0.000001338 36 1 -0.000000577 0.000000842 -0.000000878 37 1 -0.000000234 0.000000381 -0.000002086 38 1 -0.000000631 0.000000843 0.000001290 39 1 -0.000001138 0.000001600 0.000001368 40 1 0.000000449 -0.000000684 0.000002019 41 1 -0.000001464 0.000001999 0.000002260 42 1 0.000000974 -0.000001479 0.000003118 43 1 0.000001576 -0.000002110 -0.000002223 44 1 -0.000000578 0.000000701 0.000004240 45 1 0.000001067 -0.000001454 -0.000003053 46 1 -0.000000578 0.000000942 -0.000001416 47 1 0.000000603 -0.000000756 -0.000003542 48 1 -0.000001156 0.000001656 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001456 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 0.000000058 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= -1.82D-12 DEPred=-1.34D-11 R= 1.36D-01 Trust test= 1.36D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.61367678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935276D-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 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 -0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 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2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34132 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00000 0.00000 3.00614 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 D11 1.06825 0.00000 0.00000 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0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.262824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761750 -1.633124 2.627139 2 9 0 -3.562616 -1.017880 1.751504 3 9 0 -6.953656 -0.906182 -1.480698 4 8 0 -0.769906 0.275551 -1.203632 5 7 0 -2.138743 1.986180 0.763989 6 7 0 1.556314 -1.068445 0.257637 7 7 0 -1.855253 2.696684 -0.349371 8 7 0 -3.726379 3.486134 0.631532 9 7 0 8.613567 0.928107 -1.745829 10 6 0 -1.497814 -0.216166 -0.101791 11 6 0 -0.873093 -1.582564 0.305072 12 6 0 -1.381773 0.793729 1.068038 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802279 -2.536249 -0.888866 15 6 0 0.489297 -1.406003 0.914283 16 6 0 -3.934334 -0.803304 0.467791 17 6 0 -3.417791 -0.208303 -1.772192 18 6 0 2.655890 -0.964238 1.077973 19 6 0 -5.274496 -0.973793 0.158918 20 6 0 -4.752359 -0.368215 -2.134178 21 6 0 -3.260870 2.458882 1.325296 22 6 0 2.411826 -1.233732 2.402343 23 6 0 -5.660373 -0.748567 -1.155945 24 6 0 3.943021 -0.572128 0.491625 25 6 0 -2.836141 3.584630 -0.383376 26 6 0 5.139555 -0.645144 1.221757 27 6 0 3.982843 -0.109132 -0.832831 28 6 0 6.342450 -0.258841 0.652496 29 6 0 5.180358 0.278331 -1.413934 30 6 0 6.367811 0.206440 -0.671249 31 6 0 7.605532 0.604009 -1.263512 32 1 0 -1.531104 -2.008901 1.069151 33 1 0 -0.331253 1.063731 1.198442 34 1 0 -1.765292 0.383516 2.000835 35 1 0 -0.133752 -2.135247 -1.652107 36 1 0 -1.794008 -2.674819 -1.327435 37 1 0 -0.424513 -3.511291 -0.570391 38 1 0 -0.985364 1.225218 -1.278103 39 1 0 -2.686366 0.082952 -2.517842 40 1 0 -5.988727 -1.269220 0.918750 41 1 0 -5.088822 -0.202980 -3.151951 42 1 0 -3.686949 2.036007 2.224015 43 1 0 3.095118 -1.209382 3.239905 44 1 0 -2.900649 4.328061 -1.165792 45 1 0 5.137216 -1.017699 2.241091 46 1 0 3.057367 -0.055756 -1.396087 47 1 0 7.264106 -0.319656 1.222209 48 1 0 5.203993 0.638266 -2.437579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454819 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545747 4.266736 6.301748 0.000000 5 N 4.998355 3.467994 6.048782 2.944741 0.000000 6 N 2.562173 5.332695 8.687216 3.058256 4.820847 7 N 5.869885 4.596385 6.344624 2.787405 1.350834 8 N 7.094543 4.644061 5.845449 4.734597 2.188148 9 N 9.345254 12.817084 15.677160 9.421750 11.091929 10 C 3.815817 2.888055 5.669543 1.409145 2.451671 11 C 2.840293 3.105570 6.373360 2.395711 3.814238 12 C 3.593758 2.916356 6.358588 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826789 14 C 3.952735 4.110531 6.391152 2.829549 4.997043 15 C 1.749197 4.155669 7.834750 2.983083 4.293727 16 C 5.234939 1.353564 3.594928 3.737806 3.330631 17 C 6.233201 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255105 9.944523 4.298706 5.638444 19 C 6.554625 2.338548 2.347870 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140082 4.557799 21 C 5.883943 3.515761 5.730090 4.167411 1.340777 22 C 1.712541 6.013663 10.143843 5.040278 5.810311 23 C 7.505853 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623686 11.078774 5.079777 6.603558 25 C 7.016621 5.125288 6.190754 3.986496 2.087547 26 C 4.702805 8.726245 12.394239 6.453830 7.752873 27 C 4.966828 8.027364 10.984627 4.782687 6.664382 28 C 6.077176 9.994714 13.481692 7.369965 8.774006 29 C 6.285540 9.388278 12.191875 5.953979 7.824917 30 C 6.759532 10.294760 13.392334 7.157877 8.808453 31 C 8.184086 11.681112 14.638914 8.382089 10.048485 32 H 2.797449 2.361095 6.092765 3.311146 4.052533 33 H 3.241736 3.883387 7.410437 2.565853 2.075255 34 H 3.293180 2.292695 6.379930 3.357240 2.058589 35 H 4.400681 4.958849 6.931888 2.533331 5.181088 36 H 4.822415 3.918327 5.456513 3.125508 5.120333 37 H 3.893447 4.632061 7.088368 3.854928 5.911121 38 H 5.145235 4.566425 6.340695 0.976644 2.465662 39 H 6.426915 4.495215 4.501535 2.331750 3.833090 40 H 6.972801 2.577337 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762140 5.369355 42 H 5.780653 3.092725 5.749152 4.832919 2.128638 43 H 2.449417 6.824767 11.106480 6.073587 6.613250 44 H 7.958342 6.126002 6.627467 4.578682 3.128731 45 H 4.435367 8.713597 12.651219 6.959360 8.009038 46 H 4.893290 7.393051 10.047436 3.846404 5.986234 47 H 6.780830 10.862117 14.484284 8.413342 9.692287 48 H 7.109437 9.856200 12.292655 6.110781 8.122972 6 7 8 9 10 6 N 0.000000 7 N 5.116976 0.000000 8 N 6.985043 2.255330 0.000000 9 N 7.602955 10.708602 12.824571 0.000000 10 C 3.191122 2.945123 4.383068 10.307873 0.000000 11 C 2.483664 4.439020 5.825763 10.025288 1.556553 12 C 3.571665 2.419602 3.596771 10.384735 1.549791 13 C 4.631378 3.311419 4.125778 11.733299 1.531780 14 C 3.005308 5.365016 6.865207 10.069474 2.546771 15 C 1.297557 4.891398 6.464122 8.861604 2.529176 16 C 5.501061 4.152138 4.297597 12.858760 2.570172 17 C 5.440750 3.592338 4.418369 12.084937 2.544919 18 C 1.375819 5.982480 7.793489 6.859209 4.382318 19 C 6.832179 5.042022 4.744574 14.146505 3.860738 20 C 6.783100 4.579559 4.853637 13.434256 3.840023 21 C 6.065244 2.199277 1.324105 12.360313 3.507253 22 C 2.314948 6.420908 7.942950 7.768042 4.753042 23 C 7.360782 5.196081 4.986793 14.384178 4.326846 24 C 2.448970 6.709127 8.678062 5.391744 5.484664 25 C 6.430837 1.323535 1.353611 11.832549 4.039363 26 C 3.734747 7.909716 9.799011 4.832230 6.781627 27 C 2.827976 6.495360 8.631477 4.832498 5.530233 28 C 4.870162 8.771613 10.742746 3.509812 7.876580 29 C 4.212084 7.515420 9.685241 3.509885 6.823798 30 C 5.063464 8.597890 10.693283 2.592093 7.897527 31 C 6.457866 9.732492 11.845254 1.163531 9.213750 32 H 3.327937 4.925425 5.933477 10.929981 2.141521 33 H 2.999032 2.717506 4.209074 9.417905 2.165549 34 H 4.022436 3.298834 3.917536 11.047841 2.202770 35 H 2.764328 5.292281 7.051376 9.268684 2.819045 36 H 4.039499 5.460165 6.747514 11.021513 2.763134 37 H 3.252200 6.374545 7.830128 10.137889 3.497058 38 H 3.752268 1.945370 4.033808 9.614912 1.929741 39 H 5.198973 3.496371 4.752035 11.357763 2.709138 40 H 7.576610 5.867038 5.273908 15.005173 4.724270 41 H 7.518786 5.168991 5.457156 13.820709 4.711580 42 H 6.402817 3.227060 2.154165 12.972656 3.908192 43 H 3.358825 7.255786 8.682413 7.738196 5.766146 44 H 7.142334 2.102566 2.149661 12.019705 4.873401 45 H 4.093840 8.330771 10.071668 5.636196 7.082032 46 H 2.452245 5.727598 7.916782 5.653465 4.738207 47 H 5.836950 9.732979 11.645759 3.491018 8.861994 48 H 4.845886 7.643994 9.863130 3.491092 7.148438 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827974 4.486771 17 C 3.560773 3.635429 1.395885 3.611163 4.890498 18 C 3.665163 4.403778 5.861125 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829125 20 C 4.740600 4.792197 2.440261 4.674859 6.151835 21 C 4.803709 2.523871 3.402006 5.991537 5.400928 22 C 3.912917 4.503593 6.154383 4.781116 2.437235 23 C 5.074266 5.062727 2.795202 5.183456 6.522002 24 C 4.924504 5.527318 6.982492 5.318026 3.578016 25 C 5.570225 3.465678 4.006428 6.469720 6.135868 26 C 6.153943 6.679948 8.288190 6.583039 4.722113 27 C 5.200571 5.762601 6.971112 5.365764 4.115719 28 C 7.344182 7.806676 9.382510 7.655687 5.970252 29 C 6.562178 7.034726 8.236534 6.632458 5.501238 30 C 7.522262 7.964049 9.362692 7.679837 6.298477 31 C 8.895428 9.286752 10.656458 8.982920 7.708679 32 H 1.094787 2.806606 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455585 4.187908 2.617944 34 H 2.745378 1.088793 2.861093 4.219336 3.076710 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745763 3.881456 2.131143 3.614355 4.907270 40 H 5.161830 5.049957 3.426965 5.636672 6.479469 41 H 5.623756 5.704730 3.426533 5.379605 7.006920 42 H 4.969324 2.862407 3.711434 6.238339 5.568111 43 H 4.949668 5.363955 7.153196 5.830697 3.498211 44 H 6.419494 4.448425 4.798491 7.183216 6.978390 45 H 6.339642 6.866916 8.569958 6.883329 4.849160 46 H 4.546824 5.147767 6.111165 4.615950 3.708903 47 H 8.285535 8.718636 10.374660 8.627659 6.868261 48 H 7.027460 7.462294 8.476177 6.967880 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751627 0.000000 19 C 1.385823 2.786129 7.983469 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439582 4.090591 6.840100 4.147094 4.710093 22 C 6.648421 7.243112 1.373371 8.011246 8.523771 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880782 7.709656 1.467740 9.232262 9.085485 25 C 4.602660 4.080866 7.279433 5.197969 4.728866 26 C 9.106533 9.076494 2.508205 10.473305 10.449352 27 C 8.053271 7.460671 2.478545 9.350376 8.835404 28 C 10.292854 10.057036 3.777478 11.649387 11.439943 29 C 9.369548 8.619357 3.758526 10.646392 9.979761 30 C 10.413990 9.856069 4.267157 11.731387 11.230697 31 C 11.753571 11.064911 5.695692 13.054037 12.426614 32 H 2.755106 3.856808 4.315358 3.989105 4.830077 33 H 4.123331 4.468719 3.612504 5.446813 5.718654 34 H 2.909210 4.161338 4.713275 4.189207 5.156161 35 H 4.551094 3.809520 4.075132 5.572795 4.968533 36 H 3.362499 2.986332 5.339819 4.149281 3.837068 37 H 4.553005 4.616684 4.323594 5.522058 5.572666 38 H 3.982395 2.866323 4.858347 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347717 4.591192 7.109604 3.980430 5.090110 43 H 7.567213 8.278965 2.219677 8.921795 9.548362 44 H 5.483430 4.605839 7.994875 5.958159 5.140195 45 H 9.245732 9.484182 2.740927 10.617962 10.833674 46 H 7.274390 6.487866 2.665989 8.525303 7.850747 47 H 11.234239 11.094222 4.655314 12.600597 12.476503 48 H 9.696819 8.688761 4.628169 10.915094 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853824 0.000000 23 C 4.711889 8.834998 0.000000 24 C 7.859903 2.536360 9.745296 0.000000 25 C 2.089800 7.649706 5.229698 8.000081 0.000000 26 C 8.956163 3.029971 11.059051 1.403609 9.169470 27 C 7.982706 3.768179 9.669793 1.403615 7.768168 28 C 10.003121 4.411596 12.148171 2.425137 10.004591 29 C 9.138518 4.951270 10.892315 2.425992 8.732578 30 C 10.088171 5.212569 12.075769 2.799652 9.808556 31 C 11.323479 6.617429 13.335114 4.228213 10.894369 32 H 4.797790 4.233791 4.856990 5.688928 5.924571 33 H 3.247337 3.775207 6.101400 4.630879 3.889929 34 H 2.645798 4.497223 5.139895 5.981288 4.132591 35 H 6.304745 4.871473 5.719493 4.864052 6.452098 36 H 5.961841 5.803190 4.323035 6.375249 6.415449 37 H 6.876156 4.697791 5.948929 5.370466 7.496867 38 H 3.671177 5.579697 5.076067 5.536368 3.129335 39 H 4.554647 7.206485 3.375042 7.309910 4.103672 40 H 4.637373 8.530626 2.164082 9.965339 5.932469 41 H 5.520204 9.390013 2.146713 9.746081 5.204379 42 H 1.080769 6.922286 4.803372 8.247423 3.149698 43 H 7.584225 1.081200 9.807878 2.945857 8.443373 44 H 3.135141 8.478650 5.778263 8.578735 1.081214 45 H 9.135269 2.738690 11.322553 2.164548 9.573071 46 H 7.324579 4.028948 8.748523 2.148134 7.000817 47 H 10.886048 5.076699 13.148451 3.409854 10.946979 48 H 9.440751 5.892827 11.027255 3.411061 8.805939 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512714 8.386274 33 H 5.731539 4.910509 6.825361 6.149732 7.007720 34 H 7.024388 6.427552 8.244157 7.740398 8.562638 35 H 6.187670 4.660762 7.125537 5.841390 6.979677 36 H 7.661088 6.340299 8.715448 7.574322 8.680295 37 H 6.510411 5.573899 7.606949 6.818165 7.743859 38 H 6.874750 5.163511 7.721820 6.239485 7.448179 39 H 8.704008 6.881461 9.575353 7.946202 9.241389 40 H 11.149885 10.190488 12.375366 11.514546 12.545505 41 H 11.133038 9.363879 12.047859 10.426332 11.729277 42 H 9.279023 8.530629 10.407922 9.744394 10.622055 43 H 2.927629 4.311124 4.259504 5.312225 5.292655 44 H 9.750797 8.196463 10.477629 9.042375 10.155623 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322566 3.301125 0.000000 34 H 9.925569 2.578088 1.778482 0.000000 35 H 8.218944 3.061666 4.289299 4.727586 0.000000 36 H 9.955207 2.501238 4.743043 4.520135 1.775669 37 H 9.049736 2.483912 4.905944 4.855761 1.774303 38 H 8.613339 4.033232 2.566557 3.473929 3.486810 39 H 10.381137 4.310103 4.507687 4.621380 3.490808 40 H 13.895147 4.521078 6.126002 4.662600 6.452909 41 H 12.859395 5.808305 6.570002 6.159628 5.525930 42 H 11.905191 4.726802 3.641129 2.544268 6.711846 43 H 6.626687 5.172363 4.590711 5.262719 5.934190 44 H 11.147105 6.857675 4.779879 5.184206 7.047451 45 H 4.583095 6.842691 5.943367 7.047393 6.647481 46 H 4.597680 5.562935 4.412207 5.915242 3.817469 47 H 2.673675 8.957271 7.720350 9.090146 8.141644 48 H 2.673386 8.041528 6.636310 8.266520 6.066371 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671951 2.394813 0.000000 40 H 4.961523 6.181011 6.006831 4.954202 0.000000 41 H 4.504957 6.274166 4.731746 2.501129 4.303173 42 H 6.195797 7.016032 4.496751 5.225016 4.233961 43 H 6.849209 5.674940 6.556677 8.261194 9.375904 44 H 7.091622 8.242644 3.648090 4.460370 6.723919 45 H 7.970088 6.712322 7.409547 9.223194 11.207071 46 H 5.513624 4.974534 4.242463 5.853891 9.416092 47 H 9.700357 8.515563 8.757395 10.637761 13.290272 48 H 7.821826 7.237768 6.324321 7.910283 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432907 7.586897 0.000000 44 H 5.409552 4.166841 9.274840 0.000000 45 H 11.589673 9.337628 2.281345 10.236760 0.000000 46 H 8.334575 7.935138 4.777520 7.400597 4.298856 47 H 13.105027 11.246260 4.716267 11.429176 2.459481 48 H 10.351814 10.135728 6.332059 8.995401 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931278008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388681626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3529. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2267 83. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001341 -0.000001767 -0.000001395 2 9 0.000000937 -0.000001179 0.000001023 3 9 -0.000000601 0.000000888 0.000002691 4 8 -0.000000553 0.000000881 0.000000681 5 7 0.000000256 -0.000000556 0.000002219 6 7 0.000000107 -0.000000141 -0.000001515 7 7 -0.000000036 0.000000245 0.000002609 8 7 0.000000173 -0.000000588 0.000004215 9 7 -0.000000796 0.000001215 -0.000003374 10 6 -0.000000070 0.000000045 0.000000497 11 6 0.000000106 -0.000000132 -0.000000538 12 6 0.000000414 -0.000000849 0.000001144 13 6 -0.000000244 0.000000305 0.000001305 14 6 -0.000000330 0.000000593 -0.000001319 15 6 0.000000433 -0.000000596 -0.000001146 16 6 0.000000250 -0.000000354 0.000001193 17 6 -0.000000813 0.000001097 0.000001542 18 6 0.000000556 -0.000000750 -0.000001861 19 6 0.000000116 -0.000000170 0.000001817 20 6 -0.000000950 0.000001330 0.000001990 21 6 0.000000548 -0.000000788 0.000003264 22 6 0.000001094 -0.000001516 -0.000001820 23 6 -0.000000654 0.000000679 0.000002205 24 6 0.000000314 -0.000000321 -0.000002164 25 6 -0.000000093 0.000000063 0.000003614 26 6 0.000000495 -0.000000756 -0.000002817 27 6 -0.000000354 0.000000547 -0.000001794 28 6 0.000000357 -0.000000313 -0.000003228 29 6 -0.000000499 0.000000970 -0.000002216 30 6 -0.000000333 0.000000481 -0.000002783 31 6 -0.000000671 0.000000870 -0.000003091 32 1 0.000000473 -0.000000743 -0.000000555 33 1 0.000000578 -0.000000790 0.000000858 34 1 0.000000956 -0.000001340 0.000001121 35 1 -0.000000773 0.000001027 -0.000001282 36 1 -0.000000581 0.000000835 -0.000000896 37 1 -0.000000210 0.000000337 -0.000002063 38 1 -0.000000565 0.000000785 0.000001298 39 1 -0.000001182 0.000001615 0.000001307 40 1 0.000000447 -0.000000672 0.000001954 41 1 -0.000001453 0.000002000 0.000002264 42 1 0.000001068 -0.000001525 0.000003034 43 1 0.000001499 -0.000002096 -0.000002194 44 1 -0.000000570 0.000000738 0.000004189 45 1 0.000001056 -0.000001410 -0.000003012 46 1 -0.000000693 0.000000919 -0.000001445 47 1 0.000000563 -0.000000728 -0.000003582 48 1 -0.000001116 0.000001615 -0.000001945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000050 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= 2.36D-11 DEPred=-9.26D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.06504711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.336394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633118 2.627136 2 9 0 -3.562614 -1.017891 1.751498 3 9 0 -6.953654 -0.906175 -1.480705 4 8 0 -0.769903 0.275562 -1.203626 5 7 0 -2.138747 1.986176 0.764002 6 7 0 1.556315 -1.068446 0.257633 7 7 0 -1.855258 2.696685 -0.349355 8 7 0 -3.726390 3.486123 0.631548 9 7 0 8.613573 0.928088 -1.745835 10 6 0 -1.497813 -0.216162 -0.101789 11 6 0 -0.873092 -1.582562 0.305067 12 6 0 -1.381775 0.793725 1.068046 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802277 -2.536242 -0.888875 15 6 0 0.489298 -1.406003 0.914279 16 6 0 -3.934332 -0.803307 0.467787 17 6 0 -3.417789 -0.208290 -1.772192 18 6 0 2.655890 -0.964236 1.077971 19 6 0 -5.274495 -0.973796 0.158912 20 6 0 -4.752356 -0.368201 -2.134180 21 6 0 -3.260877 2.458871 1.325309 22 6 0 2.411824 -1.233725 2.402341 23 6 0 -5.660371 -0.748561 -1.155950 24 6 0 3.943022 -0.572129 0.491623 25 6 0 -2.836151 3.584626 -0.383359 26 6 0 5.139551 -0.645105 1.221769 27 6 0 3.982852 -0.109176 -0.832848 28 6 0 6.342446 -0.258807 0.652507 29 6 0 5.180367 0.278283 -1.413952 30 6 0 6.367814 0.206430 -0.671254 31 6 0 7.605536 0.603994 -1.263518 32 1 0 -1.531104 -2.008904 1.069144 33 1 0 -0.331255 1.063729 1.198450 34 1 0 -1.765293 0.383507 2.000841 35 1 0 -0.133750 -2.135236 -1.652114 36 1 0 -1.794007 -2.674810 -1.327446 37 1 0 -0.424511 -3.511285 -0.570405 38 1 0 -0.985363 1.225229 -1.278091 39 1 0 -2.686364 0.082971 -2.517839 40 1 0 -5.988725 -1.269229 0.918741 41 1 0 -5.088819 -0.202960 -3.151951 42 1 0 -3.686955 2.035990 2.224026 43 1 0 3.095114 -1.209373 3.239906 44 1 0 -2.900661 4.328059 -1.165772 45 1 0 5.137206 -1.017623 2.241116 46 1 0 3.057381 -0.055828 -1.396114 47 1 0 7.264097 -0.319591 1.222231 48 1 0 5.204008 0.638184 -2.437608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454814 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545740 4.266734 6.301750 0.000000 5 N 4.998344 3.467992 6.048779 2.944740 0.000000 6 N 2.562173 5.332694 8.687216 3.058256 4.820852 7 N 5.869874 4.596382 6.344619 2.787402 1.350834 8 N 7.094532 4.644055 5.845436 4.734593 2.188148 9 N 9.345255 12.817087 15.677160 9.421752 11.091944 10 C 3.815811 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105567 6.373359 2.395711 3.814236 12 C 3.593748 2.916354 6.358587 2.409019 1.444781 13 C 4.998341 2.372123 4.137907 2.423557 2.826786 14 C 3.952739 4.110526 6.391151 2.829551 4.997041 15 C 1.749197 4.155666 7.834750 2.983080 4.293726 16 C 5.234936 1.353564 3.594927 3.737806 3.330629 17 C 6.233198 3.618400 3.615846 2.751124 3.589416 18 C 2.536747 6.255103 9.944522 4.298702 5.638444 19 C 6.554622 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140084 4.557796 21 C 5.883931 3.515758 5.730083 4.167409 1.340777 22 C 1.712540 6.013659 10.143840 5.040271 5.810302 23 C 7.505851 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623685 11.078773 5.079775 6.603563 25 C 7.016610 5.125283 6.190742 3.986492 2.087547 26 C 4.702805 8.726240 12.394237 6.453821 7.752858 27 C 4.966829 8.027370 10.984629 4.782696 6.664413 28 C 6.077177 9.994709 13.481689 7.369959 8.773997 29 C 6.285542 9.388284 12.191877 5.953987 7.824949 30 C 6.759533 10.294761 13.392334 7.157878 8.808465 31 C 8.184087 11.681114 14.638914 8.382090 10.048498 32 H 2.797450 2.361091 6.092765 3.311147 4.052531 33 H 3.241725 3.883386 7.410436 2.565850 2.075255 34 H 3.293169 2.292695 6.379931 3.357239 2.058589 35 H 4.400684 4.958846 6.931887 2.533334 5.181088 36 H 4.822419 3.918323 5.456511 3.125511 5.120332 37 H 3.893454 4.632056 7.088367 3.854929 5.911119 38 H 5.145225 4.566424 6.340696 0.976644 2.465660 39 H 6.426913 4.495215 4.501535 2.331753 3.833087 40 H 6.972799 2.577338 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762142 5.369351 42 H 5.780641 3.092722 5.749146 4.832917 2.128638 43 H 2.449416 6.824761 11.106477 6.073579 6.613240 44 H 7.958331 6.125996 6.627453 4.578678 3.128731 45 H 4.435366 8.713587 12.651216 6.959347 8.009006 46 H 4.893292 7.393062 10.047440 3.846423 5.986287 47 H 6.780830 10.862110 14.484281 8.413332 9.692266 48 H 7.109438 9.856210 12.292659 6.110796 8.123020 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985047 2.255330 0.000000 9 N 7.602955 10.708619 12.824593 0.000000 10 C 3.191124 2.945121 4.383064 10.307877 0.000000 11 C 2.483664 4.439018 5.825759 10.025287 1.556553 12 C 3.571669 2.419601 3.596770 10.384746 1.549791 13 C 4.631379 3.311414 4.125770 11.733301 1.531780 14 C 3.005306 5.365014 6.865202 10.069468 2.546772 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501061 4.152134 4.297589 12.858763 2.570171 17 C 5.440751 3.592332 4.418358 12.084938 2.544919 18 C 1.375819 5.982480 7.793490 6.859210 4.382317 19 C 6.832179 5.042018 4.744564 14.146507 3.860738 20 C 6.783100 4.579553 4.853624 13.434256 3.840023 21 C 6.065249 2.199277 1.324105 12.360332 3.507251 22 C 2.314948 6.420899 7.942942 7.768043 4.753037 23 C 7.360782 5.196076 4.986780 14.384179 4.326846 24 C 2.448970 6.709132 8.678068 5.391745 5.484665 25 C 6.430841 1.323535 1.353612 11.832570 4.039359 26 C 3.734749 7.909700 9.798995 4.832230 6.781622 27 C 2.827973 6.495395 8.631514 4.832498 5.530243 28 C 4.870163 8.771603 10.742737 3.509812 7.876576 29 C 4.212082 7.515455 9.685279 3.509885 6.823807 30 C 5.063464 8.597902 10.693299 2.592093 7.897530 31 C 6.457866 9.732507 11.845273 1.163531 9.213753 32 H 3.327937 4.925422 5.933472 10.929981 2.141521 33 H 2.999038 2.717505 4.209075 9.417917 2.165549 34 H 4.022440 3.298834 3.917536 11.047851 2.202771 35 H 2.764326 5.292281 7.051372 9.268678 2.819046 36 H 4.039497 5.460163 6.747507 11.021508 2.763135 37 H 3.252196 6.374543 7.830122 10.137881 3.497058 38 H 3.752269 1.945367 4.033806 9.614918 1.929741 39 H 5.198975 3.496364 4.752024 11.357764 2.709139 40 H 7.576610 5.867034 5.273899 15.005175 4.724269 41 H 7.518786 5.168985 5.457143 13.820708 4.711580 42 H 6.402820 3.227060 2.154165 12.972672 3.908189 43 H 3.358826 7.255775 8.682403 7.738200 5.766140 44 H 7.142338 2.102566 2.149662 12.019728 4.873396 45 H 4.093845 8.330738 10.071632 5.636195 7.082022 46 H 2.452238 5.727657 7.916841 5.653465 4.738225 47 H 5.836952 9.732957 11.645736 3.491017 8.861987 48 H 4.845883 7.644048 9.863189 3.491092 7.148452 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486769 17 C 3.560774 3.635428 1.395885 3.611165 4.890498 18 C 3.665164 4.403778 5.861124 4.277688 2.217222 19 C 4.445706 4.370804 2.449854 4.851786 5.829124 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803706 2.523871 3.402001 5.991534 5.400927 22 C 3.912917 4.503586 6.154380 4.781119 2.437235 23 C 5.074265 5.062726 2.795203 5.183455 6.522002 24 C 4.924504 5.527322 6.982492 5.318025 3.578016 25 C 5.570221 3.465677 4.006419 6.469715 6.135866 26 C 6.153945 6.679936 8.288186 6.583049 4.722115 27 C 5.200569 5.762625 6.971119 5.365748 4.115718 28 C 7.344184 7.806669 9.382507 7.655694 5.970254 29 C 6.562176 7.034750 8.236540 6.632442 5.501237 30 C 7.522262 7.964057 9.362694 7.679832 6.298477 31 C 8.895427 9.286762 10.656459 8.982915 7.708679 32 H 1.094787 2.806604 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088794 2.861094 4.219335 3.076710 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728873 39 H 3.745765 3.881456 2.131143 3.614358 4.907271 40 H 5.161828 5.049957 3.426965 5.636669 6.479468 41 H 5.623756 5.704729 3.426533 5.379606 7.006920 42 H 4.969320 2.862406 3.711429 6.238335 5.568109 43 H 4.949667 5.363945 7.153191 5.830701 3.498211 44 H 6.419490 4.448424 4.798481 7.183211 6.978388 45 H 6.339648 6.866891 8.569951 6.883351 4.849164 46 H 4.546818 5.147808 6.111176 4.615918 3.708899 47 H 8.285538 8.718621 10.374654 8.627671 6.868263 48 H 7.027456 7.462328 8.476187 6.967856 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090585 6.840100 4.147088 4.710086 22 C 6.648417 7.243109 1.373371 8.011244 8.523768 23 C 2.370385 2.387640 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085485 25 C 4.602652 4.080854 7.279433 5.197960 4.728853 26 C 9.106529 9.076490 2.508205 10.473302 10.449349 27 C 8.053277 7.460676 2.478545 9.350381 8.835407 28 C 10.292851 10.057033 3.777479 11.649385 11.439940 29 C 9.369553 8.619361 3.758526 10.646396 9.979763 30 C 10.413991 9.856069 4.267157 11.731388 11.230697 31 C 11.753573 11.064911 5.695692 13.054039 12.426613 32 H 2.755104 3.856809 4.315359 3.989103 4.830078 33 H 4.123331 4.468718 3.612505 5.446812 5.718652 34 H 2.909212 4.161339 4.713275 4.189208 5.156162 35 H 4.551092 3.809521 4.075132 5.572792 4.968533 36 H 3.362496 2.986334 5.339820 4.149278 3.837069 37 H 4.553003 4.616686 4.323595 5.522056 5.572667 38 H 3.982395 2.866324 4.858344 5.029646 4.178773 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347712 4.591187 7.109604 3.980425 5.090105 43 H 7.567209 8.278961 2.219678 8.921792 9.548359 44 H 5.483421 4.605826 7.994875 5.958149 5.140179 45 H 9.245726 9.484177 2.740928 10.617957 10.833670 46 H 7.274400 6.487874 2.665988 8.525311 7.850752 47 H 11.234233 11.094217 4.655315 12.600592 12.476499 48 H 9.696829 8.688768 4.628170 10.915101 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853816 0.000000 23 C 4.711883 8.834996 0.000000 24 C 7.859909 2.536360 9.745296 0.000000 25 C 2.089800 7.649697 5.229687 8.000087 0.000000 26 C 8.956148 3.029970 11.059049 1.403609 9.169454 27 C 7.982739 3.768181 9.669797 1.403615 7.768205 28 C 10.003112 4.411596 12.148169 2.425137 10.004581 29 C 9.138552 4.951272 10.892318 2.425993 8.732617 30 C 10.088184 5.212571 12.075769 2.799652 9.808572 31 C 11.323495 6.617430 13.335115 4.228214 10.894388 32 H 4.797786 4.233792 4.856990 5.688929 5.924566 33 H 3.247338 3.775199 6.101399 4.630884 3.889929 34 H 2.645799 4.497215 5.139897 5.981291 4.132591 35 H 6.304744 4.871476 5.719492 4.864051 6.452095 36 H 5.961837 5.803193 4.323034 6.375248 6.415443 37 H 6.876152 4.697796 5.948928 5.370464 7.496863 38 H 3.671176 5.579687 5.076069 5.536367 3.129332 39 H 4.554641 7.206482 3.375042 7.309910 4.103660 40 H 4.637368 8.530624 2.164082 9.965339 5.932461 41 H 5.520197 9.390010 2.146713 9.746080 5.204365 42 H 1.080769 6.922278 4.803366 8.247427 3.149698 43 H 7.584215 1.081200 9.807875 2.945859 8.443363 44 H 3.135141 8.478642 5.778250 8.578741 1.081214 45 H 9.135235 2.738687 11.322550 2.164548 9.573035 46 H 7.324632 4.028951 8.748529 2.148133 7.000878 47 H 10.886026 5.076698 13.148447 3.409854 10.946956 48 H 9.440802 5.892830 11.027260 3.411061 8.805999 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810350 6.134350 8.076461 7.512711 8.386274 33 H 5.731524 4.910539 6.825353 6.149761 7.007730 34 H 7.024377 6.427573 8.244150 7.740419 8.562645 35 H 6.187681 4.660744 7.125545 5.841373 6.979673 36 H 7.661097 6.340284 8.715455 7.574307 8.680291 37 H 6.510426 5.573874 7.606960 6.818142 7.743853 38 H 6.874737 5.163529 7.721810 6.239503 7.448182 39 H 8.704005 6.881465 9.575350 7.946206 9.241389 40 H 11.149882 10.190492 12.375363 11.514551 12.545506 41 H 11.133035 9.363880 12.047856 10.426333 11.729276 42 H 9.279008 8.530659 10.407913 9.744425 10.622067 43 H 2.927626 4.311129 4.259504 5.312231 5.292658 44 H 9.750781 8.196502 10.477619 9.042417 10.155640 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322578 3.301125 0.000000 34 H 9.925578 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501238 4.743044 4.520135 1.775669 37 H 9.049728 2.483912 4.905945 4.855760 1.774302 38 H 8.613344 4.033232 2.566553 3.473929 3.486812 39 H 10.381137 4.310106 4.507686 4.621381 3.490811 40 H 13.895149 4.521076 6.126002 4.662602 6.452906 41 H 12.859394 5.808306 6.570001 6.159629 5.525931 42 H 11.905206 4.726797 3.641129 2.544267 6.711844 43 H 6.626691 5.172364 4.590701 5.262709 5.934193 44 H 11.147125 6.857670 4.779880 5.184206 7.047447 45 H 4.583094 6.842698 5.943336 7.047368 6.647502 46 H 4.597680 5.562930 4.412258 5.915277 3.817432 47 H 2.673674 8.957275 7.720332 9.090131 8.141657 48 H 2.673386 8.041525 6.636351 8.266550 6.066344 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671955 2.394814 0.000000 40 H 4.961519 6.181007 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731747 2.501128 4.303173 42 H 6.195792 7.016027 4.496749 5.225012 4.233956 43 H 6.849212 5.674947 6.556666 8.261191 9.375901 44 H 7.091615 8.242639 3.648087 4.460356 6.723910 45 H 7.970108 6.712354 7.409525 9.223190 11.207066 46 H 5.513596 4.974489 4.242501 5.853900 9.416099 47 H 9.700369 8.515583 8.757378 10.637757 13.290268 48 H 7.821803 7.237732 6.324351 7.910290 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432903 7.586887 0.000000 44 H 5.409535 4.166842 9.274830 0.000000 45 H 11.589670 9.337594 2.281335 10.236724 0.000000 46 H 8.334578 7.935186 4.777527 7.400661 4.298856 47 H 13.105023 11.246239 4.716264 11.429153 2.459480 48 H 10.351817 10.135774 6.332066 8.995466 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1936847601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1394250751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001147 -0.000001683 -0.000001449 2 9 0.000000740 -0.000001218 0.000001046 3 9 -0.000000708 0.000000884 0.000002667 4 8 -0.000000566 0.000000640 0.000000438 5 7 0.000000417 -0.000000544 0.000002471 6 7 0.000000137 -0.000000197 -0.000001303 7 7 -0.000000293 0.000000138 0.000002689 8 7 0.000000370 -0.000000355 0.000003899 9 7 -0.000000764 0.000001239 -0.000003411 10 6 0.000000047 0.000000022 0.000000689 11 6 0.000000252 -0.000000298 -0.000000661 12 6 0.000000592 -0.000000602 0.000001237 13 6 -0.000000135 0.000000232 0.000000948 14 6 -0.000000416 0.000000521 -0.000001215 15 6 0.000000447 -0.000000632 -0.000001052 16 6 0.000000176 -0.000000381 0.000001490 17 6 -0.000000852 0.000001128 0.000001388 18 6 0.000000496 -0.000000636 -0.000001840 19 6 0.000000062 -0.000000172 0.000001861 20 6 -0.000001019 0.000001333 0.000002039 21 6 0.000000662 -0.000001030 0.000003026 22 6 0.000001181 -0.000001627 -0.000001929 23 6 -0.000000391 0.000000700 0.000002117 24 6 0.000000203 -0.000000262 -0.000002211 25 6 -0.000000358 0.000000376 0.000003793 26 6 0.000000715 -0.000000769 -0.000002749 27 6 -0.000000377 0.000000617 -0.000002048 28 6 0.000000291 -0.000000390 -0.000003109 29 6 -0.000000651 0.000000954 -0.000002103 30 6 -0.000000170 0.000000546 -0.000002900 31 6 -0.000000822 0.000000804 -0.000002986 32 1 0.000000581 -0.000000719 -0.000000594 33 1 0.000000531 -0.000000814 0.000000901 34 1 0.000000917 -0.000001349 0.000001075 35 1 -0.000000709 0.000001103 -0.000001329 36 1 -0.000000583 0.000000839 -0.000000881 37 1 -0.000000233 0.000000376 -0.000002086 38 1 -0.000000629 0.000000842 0.000001287 39 1 -0.000001136 0.000001600 0.000001365 40 1 0.000000457 -0.000000681 0.000002017 41 1 -0.000001456 0.000001997 0.000002269 42 1 0.000000985 -0.000001486 0.000003114 43 1 0.000001577 -0.000002114 -0.000002214 44 1 -0.000000578 0.000000703 0.000004233 45 1 0.000001065 -0.000001470 -0.000003043 46 1 -0.000000604 0.000000951 -0.000001417 47 1 0.000000576 -0.000000773 -0.000003544 48 1 -0.000001173 0.000001656 -0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004233 RMS 0.000001457 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 0.000000057 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -2.27D-12 DEPred=-8.34D-12 R= 2.73D-01 Trust test= 2.73D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.03440316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 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0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 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0.02247 D103 0.00784 -0.00000 0.00000 0.00000 0.00000 0.00785 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13960 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.893058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633129 2.627140 2 9 0 -3.562616 -1.017873 1.751508 3 9 0 -6.953658 -0.906183 -1.480693 4 8 0 -0.769906 0.275544 -1.203637 5 7 0 -2.138739 1.986182 0.763981 6 7 0 1.556312 -1.068445 0.257639 7 7 0 -1.855249 2.696682 -0.349382 8 7 0 -3.726371 3.486139 0.631523 9 7 0 8.613563 0.928120 -1.745824 10 6 0 -1.497813 -0.216168 -0.101793 11 6 0 -0.873094 -1.582566 0.305075 12 6 0 -1.381770 0.793730 1.068033 13 6 0 -2.971744 -0.418646 -0.466322 14 6 0 -0.802281 -2.536255 -0.888860 15 6 0 0.489296 -1.406005 0.914285 16 6 0 -3.934334 -0.803302 0.467794 17 6 0 -3.417792 -0.208310 -1.772192 18 6 0 2.655889 -0.964240 1.077974 19 6 0 -5.274497 -0.973790 0.158923 20 6 0 -4.752360 -0.368221 -2.134176 21 6 0 -3.260864 2.458888 1.325289 22 6 0 2.411826 -1.233737 2.402343 23 6 0 -5.660375 -0.748569 -1.155941 24 6 0 3.943020 -0.572128 0.491626 25 6 0 -2.836135 3.584630 -0.383388 26 6 0 5.139557 -0.645166 1.221750 27 6 0 3.982837 -0.109107 -0.832822 28 6 0 6.342451 -0.258860 0.652490 29 6 0 5.180351 0.278360 -1.413923 30 6 0 6.367808 0.206447 -0.671246 31 6 0 7.605528 0.604019 -1.263508 32 1 0 -1.531106 -2.008900 1.069155 33 1 0 -0.331249 1.063730 1.198435 34 1 0 -1.765290 0.383520 2.000831 35 1 0 -0.133753 -2.135256 -1.652102 36 1 0 -1.794010 -2.674825 -1.327430 37 1 0 -0.424516 -3.511297 -0.570382 38 1 0 -0.985363 1.225210 -1.278110 39 1 0 -2.686367 0.082941 -2.517843 40 1 0 -5.988727 -1.269213 0.918756 41 1 0 -5.088824 -0.202990 -3.151949 42 1 0 -3.686942 2.036016 2.224009 43 1 0 3.095120 -1.209387 3.239905 44 1 0 -2.900642 4.328058 -1.165805 45 1 0 5.137221 -1.017743 2.241076 46 1 0 3.057359 -0.055713 -1.396071 47 1 0 7.264110 -0.319693 1.222197 48 1 0 5.203983 0.638315 -2.437561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545751 4.266736 6.301748 0.000000 5 N 4.998361 3.467994 6.048783 2.944742 0.000000 6 N 2.562173 5.332694 8.687216 3.058255 4.820843 7 N 5.869891 4.596385 6.344625 2.787405 1.350834 8 N 7.094549 4.644061 5.845454 4.734598 2.188148 9 N 9.345253 12.817080 15.677159 9.421746 11.091916 10 C 3.815820 2.888055 5.669544 1.409145 2.451672 11 C 2.840293 3.105572 6.373360 2.395711 3.814238 12 C 3.593763 2.916356 6.358588 2.409020 1.444781 13 C 4.998346 2.372124 4.137907 2.423556 2.826789 14 C 3.952732 4.110533 6.391153 2.829549 4.997043 15 C 1.749197 4.155669 7.834750 2.983084 4.293727 16 C 5.234940 1.353564 3.594927 3.737806 3.330631 17 C 6.233202 3.618401 3.615846 2.751122 3.589421 18 C 2.536747 6.255104 9.944523 4.298707 5.638442 19 C 6.554625 2.338548 2.347869 4.869163 4.354366 20 C 7.394291 4.115347 2.358422 4.140082 4.557801 21 C 5.883948 3.515762 5.730092 4.167412 1.340777 22 C 1.712541 6.013663 10.143843 5.040282 5.810314 23 C 7.505854 3.595327 1.342717 4.996776 4.854573 24 C 3.975753 7.623684 11.078773 5.079777 6.603552 25 C 7.016628 5.125289 6.190757 3.986497 2.087547 26 C 4.702805 8.726246 12.394240 6.453833 7.752879 27 C 4.966827 8.027358 10.984625 4.782680 6.664361 28 C 6.077176 9.994714 13.481692 7.369968 8.774008 29 C 6.285540 9.388272 12.191873 5.953972 7.824896 30 C 6.759531 10.294757 13.392334 7.157875 8.808443 31 C 8.184085 11.681108 14.638913 8.382086 10.048473 32 H 2.797448 2.361096 6.092764 3.311147 4.052534 33 H 3.241743 3.883387 7.410437 2.565854 2.075255 34 H 3.293185 2.292694 6.379930 3.357240 2.058588 35 H 4.400678 4.958852 6.931891 2.533331 5.181088 36 H 4.822413 3.918330 5.456514 3.125506 5.120334 37 H 3.893442 4.632063 7.088369 3.854928 5.911121 38 H 5.145240 4.566425 6.340695 0.976645 2.465662 39 H 6.426917 4.495215 4.501535 2.331750 3.833092 40 H 6.972802 2.577336 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762139 5.369356 42 H 5.780658 3.092726 5.749155 4.832920 2.128638 43 H 2.449418 6.824767 11.106481 6.073591 6.613254 44 H 7.958348 6.126002 6.627471 4.578683 3.128731 45 H 4.435367 8.713601 12.651220 6.959367 8.009055 46 H 4.893290 7.393042 10.047433 3.846390 5.986200 47 H 6.780830 10.862119 14.484285 8.413346 9.692295 48 H 7.109436 9.856192 12.292653 6.110771 8.122941 6 7 8 9 10 6 N 0.000000 7 N 5.116971 0.000000 8 N 6.985038 2.255330 0.000000 9 N 7.602955 10.708589 12.824554 0.000000 10 C 3.191120 2.945124 4.383069 10.307869 0.000000 11 C 2.483664 4.439020 5.825764 10.025287 1.556553 12 C 3.571660 2.419602 3.596771 10.384725 1.549791 13 C 4.631377 3.311420 4.125781 11.733296 1.531780 14 C 3.005310 5.365017 6.865209 10.069478 2.546771 15 C 1.297557 4.891399 6.464122 8.861604 2.529176 16 C 5.501060 4.152138 4.297599 12.858757 2.570172 17 C 5.440750 3.592340 4.418373 12.084935 2.544919 18 C 1.375819 5.982479 7.793486 6.859209 4.382317 19 C 6.832178 5.042023 4.744577 14.146502 3.860739 20 C 6.783099 4.579561 4.853642 13.434255 3.840023 21 C 6.065240 2.199277 1.324105 12.360299 3.507254 22 C 2.314948 6.420912 7.942953 7.768041 4.753044 23 C 7.360781 5.196082 4.986797 14.384176 4.326846 24 C 2.448970 6.709122 8.678055 5.391744 5.484662 25 C 6.430833 1.323535 1.353611 11.832533 4.039364 26 C 3.734745 7.909723 9.799017 4.832229 6.781629 27 C 2.827978 6.495338 8.631453 4.832497 5.530226 28 C 4.870161 8.771617 10.742748 3.509812 7.876580 29 C 4.212085 7.515397 9.685215 3.509884 6.823791 30 C 5.063464 8.597879 10.693270 2.592093 7.897524 31 C 6.457866 9.732479 11.845238 1.163531 9.213746 32 H 3.327937 4.925425 5.933478 10.929981 2.141521 33 H 2.999026 2.717506 4.209074 9.417893 2.165549 34 H 4.022432 3.298834 3.917536 11.047832 2.202770 35 H 2.764329 5.292282 7.051378 9.268688 2.819046 36 H 4.039500 5.460165 6.747517 11.021517 2.763134 37 H 3.252203 6.374545 7.830129 10.137897 3.497058 38 H 3.752265 1.945370 4.033809 9.614905 1.929741 39 H 5.198972 3.496373 4.752039 11.357762 2.709137 40 H 7.576609 5.867038 5.273911 15.005170 4.724270 41 H 7.518786 5.168993 5.457162 13.820709 4.711580 42 H 6.402812 3.227060 2.154164 12.972641 3.908193 43 H 3.358825 7.255791 8.682416 7.738194 5.766148 44 H 7.142330 2.102566 2.149661 12.019688 4.873402 45 H 4.093837 8.330789 10.071686 5.636197 7.082036 46 H 2.452249 5.727561 7.916744 5.653464 4.738196 47 H 5.836948 9.732990 11.645769 3.491018 8.861996 48 H 4.845888 7.643960 9.863092 3.491091 7.148429 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489371 0.000000 16 C 3.163055 3.070241 1.395390 3.827975 4.486770 17 C 3.560773 3.635430 1.395885 3.611163 4.890498 18 C 3.665163 4.403776 5.861124 4.277687 2.217222 19 C 4.445708 4.370805 2.449854 4.851790 5.829125 20 C 4.740599 4.792197 2.440261 4.674859 6.151835 21 C 4.803710 2.523871 3.402008 5.991539 5.400927 22 C 3.912917 4.503596 6.154384 4.781115 2.437235 23 C 5.074266 5.062727 2.795202 5.183457 6.522002 24 C 4.924504 5.527313 6.982491 5.318027 3.578016 25 C 5.570226 3.465678 4.006430 6.469721 6.135868 26 C 6.153941 6.679952 8.288191 6.583034 4.722112 27 C 5.200573 5.762584 6.971108 5.365775 4.115720 28 C 7.344181 7.806677 9.382511 7.655684 5.970251 29 C 6.562180 7.034710 8.236530 6.632468 5.501239 30 C 7.522263 7.964041 9.362690 7.679840 6.298477 31 C 8.895428 9.286743 10.656455 8.982924 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114117 33 H 2.845096 1.092474 3.455585 4.187907 2.617944 34 H 2.745377 1.088793 2.861092 4.219335 3.076709 35 H 2.163939 4.187557 3.522360 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745762 3.881456 2.131142 3.614354 4.907270 40 H 5.161831 5.049958 3.426965 5.636674 6.479469 41 H 5.623755 5.704731 3.426533 5.379605 7.006920 42 H 4.969324 2.862407 3.711436 6.238340 5.568110 43 H 4.949668 5.363958 7.153197 5.830696 3.498211 44 H 6.419495 4.448425 4.798493 7.183218 6.978391 45 H 6.339638 6.866928 8.569961 6.883318 4.849157 46 H 4.546827 5.147740 6.111157 4.615969 3.708905 47 H 8.285533 8.718642 10.374662 8.627652 6.868260 48 H 7.027463 7.462271 8.476170 6.967896 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751628 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439584 4.090594 6.840097 4.147096 4.710096 22 C 6.648421 7.243114 1.373371 8.011247 8.523772 23 C 2.370386 2.387639 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602661 4.080869 7.279431 5.197971 4.728870 26 C 9.106534 9.076495 2.508204 10.473305 10.449353 27 C 8.053267 7.460668 2.478545 9.350373 8.835403 28 C 10.292854 10.057037 3.777478 11.649387 11.439944 29 C 9.369543 8.619355 3.758526 10.646388 9.979759 30 C 10.413987 9.856068 4.267156 11.731386 11.230697 31 C 11.753568 11.064909 5.695691 13.054035 12.426613 32 H 2.755106 3.856807 4.315358 3.989104 4.830076 33 H 4.123331 4.468720 3.612501 5.446813 5.718654 34 H 2.909210 4.161338 4.713273 4.189207 5.156161 35 H 4.551096 3.809522 4.075131 5.572797 4.968535 36 H 3.362501 2.986331 5.339819 4.149283 3.837068 37 H 4.553006 4.616683 4.323595 5.522059 5.572666 38 H 3.982395 2.866323 4.858348 5.029645 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347718 4.591194 7.109601 3.980433 5.090113 43 H 7.567214 8.278967 2.219677 8.921796 9.548364 44 H 5.483431 4.605843 7.994873 5.958161 5.140199 45 H 9.245735 9.484184 2.740927 10.617964 10.833675 46 H 7.274383 6.487861 2.665989 8.525298 7.850744 47 H 11.234240 11.094224 4.655314 12.600598 12.476504 48 H 9.696813 8.688757 4.628169 10.915089 10.011690 21 22 23 24 25 21 C 0.000000 22 C 6.853826 0.000000 23 C 4.711892 8.834999 0.000000 24 C 7.859897 2.536360 9.745296 0.000000 25 C 2.089800 7.649709 5.229701 8.000076 0.000000 26 C 8.956168 3.029972 11.059052 1.403609 9.169477 27 C 7.982684 3.768177 9.669791 1.403615 7.768144 28 C 10.003123 4.411597 12.148172 2.425137 10.004594 29 C 9.138495 4.951268 10.892313 2.425992 8.732552 30 C 10.088159 5.212569 12.075768 2.799651 9.808545 31 C 11.323465 6.617427 13.335113 4.228213 10.894355 32 H 4.797791 4.233791 4.856989 5.688928 5.924572 33 H 3.247337 3.775211 6.101401 4.630873 3.889929 34 H 2.645798 4.497225 5.139895 5.981284 4.132591 35 H 6.304747 4.871472 5.719495 4.864053 6.452100 36 H 5.961843 5.803189 4.323036 6.375250 6.415451 37 H 6.876157 4.697788 5.948929 5.370470 7.496869 38 H 3.671178 5.579701 5.076067 5.536366 3.129336 39 H 4.554649 7.206487 3.375042 7.309910 4.103676 40 H 4.637374 8.530627 2.164082 9.965338 5.932470 41 H 5.520208 9.390014 2.146713 9.746081 5.204383 42 H 1.080769 6.922287 4.803375 8.247416 3.149698 43 H 7.584228 1.081200 9.807879 2.945857 8.443378 44 H 3.135141 8.478654 5.778266 8.578730 1.081214 45 H 9.135286 2.738692 11.322555 2.164547 9.573090 46 H 7.324545 4.028946 8.748519 2.148134 7.000778 47 H 10.886056 5.076700 13.148452 3.409854 10.946990 48 H 9.440718 5.892825 11.027251 3.411061 8.805901 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411903 2.411175 1.403364 1.402425 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810345 6.134354 8.076457 7.512715 8.386274 33 H 5.731544 4.910488 6.825363 6.149712 7.007711 34 H 7.024392 6.427537 8.244158 7.740383 8.562630 35 H 6.187664 4.660774 7.125534 5.841402 6.979681 36 H 7.661083 6.340309 8.715445 7.574332 8.680298 37 H 6.510404 5.573916 7.606945 6.818182 7.743866 38 H 6.874756 5.163497 7.721823 6.239472 7.448174 39 H 8.704010 6.881458 9.575354 7.946199 9.241388 40 H 11.149886 10.190484 12.375366 11.514542 12.545503 41 H 11.133039 9.363878 12.047860 10.426332 11.729277 42 H 9.279028 8.530608 10.407923 9.744372 10.622044 43 H 2.927630 4.311121 4.259505 5.312222 5.292653 44 H 9.750805 8.196438 10.477633 9.042349 10.155611 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322555 3.301125 0.000000 34 H 9.925560 2.578088 1.778482 0.000000 35 H 8.218947 3.061666 4.289298 4.727586 0.000000 36 H 9.955211 2.501238 4.743043 4.520135 1.775669 37 H 9.049743 2.483911 4.905944 4.855760 1.774303 38 H 8.613333 4.033232 2.566558 3.473929 3.486810 39 H 10.381136 4.310102 4.507688 4.621380 3.490808 40 H 13.895144 4.521078 6.126002 4.662600 6.452911 41 H 12.859395 5.808303 6.570003 6.159628 5.525932 42 H 11.905178 4.726803 3.641128 2.544268 6.711848 43 H 6.626684 5.172363 4.590715 5.262721 5.934188 44 H 11.147090 6.857676 4.779880 5.184206 7.047453 45 H 4.583095 6.842688 5.943382 7.047404 6.647468 46 H 4.597680 5.562939 4.412174 5.915219 3.817492 47 H 2.673675 8.957269 7.720357 9.090151 8.141636 48 H 2.673386 8.041531 6.636282 8.266499 6.066388 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133473 4.671950 2.394813 0.000000 40 H 4.961526 6.181012 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731746 2.501129 4.303173 42 H 6.195799 7.016033 4.496751 5.225018 4.233963 43 H 6.849208 5.674938 6.556681 8.261196 9.375905 44 H 7.091624 8.242646 3.648091 4.460375 6.723921 45 H 7.970077 6.712304 7.409558 9.223196 11.207073 46 H 5.513641 4.974563 4.242439 5.853886 9.416086 47 H 9.700350 8.515554 8.757402 10.637764 13.290273 48 H 7.821841 7.237792 6.324301 7.910279 11.839776 41 42 43 44 45 41 H 0.000000 42 H 5.989938 0.000000 43 H 10.432908 7.586900 0.000000 44 H 5.409557 4.166841 9.274845 0.000000 45 H 11.589674 9.337643 2.281351 10.236780 0.000000 46 H 8.334572 7.935106 4.777517 7.400558 4.298857 47 H 13.105028 11.246268 4.716268 11.429188 2.459481 48 H 10.351813 10.135697 6.332055 8.995361 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1931394032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388797728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3192 643. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2622 2161. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001408 -0.000001776 -0.000001310 2 9 0.000000969 -0.000001165 0.000000987 3 9 -0.000000637 0.000000891 0.000002674 4 8 -0.000000563 0.000000941 0.000000748 5 7 0.000000245 -0.000000469 0.000002124 6 7 0.000000141 -0.000000156 -0.000001528 7 7 -0.000000069 0.000000256 0.000002597 8 7 0.000000100 -0.000000622 0.000004219 9 7 -0.000000815 0.000001203 -0.000003353 10 6 -0.000000164 0.000000066 0.000000439 11 6 0.000000063 -0.000000147 -0.000000535 12 6 0.000000359 -0.000000906 0.000001124 13 6 -0.000000294 0.000000285 0.000001411 14 6 -0.000000333 0.000000632 -0.000001306 15 6 0.000000461 -0.000000576 -0.000001242 16 6 0.000000358 -0.000000320 0.000001098 17 6 -0.000000746 0.000001093 0.000001626 18 6 0.000000580 -0.000000731 -0.000001793 19 6 0.000000112 -0.000000171 0.000001817 20 6 -0.000000913 0.000001347 0.000001935 21 6 0.000000528 -0.000000762 0.000003350 22 6 0.000001082 -0.000001504 -0.000001899 23 6 -0.000000693 0.000000647 0.000002272 24 6 0.000000249 -0.000000352 -0.000002160 25 6 0.000000087 -0.000000023 0.000003590 26 6 0.000000449 -0.000000764 -0.000002820 27 6 -0.000000377 0.000000515 -0.000001707 28 6 0.000000374 -0.000000318 -0.000003199 29 6 -0.000000568 0.000000984 -0.000002295 30 6 -0.000000375 0.000000435 -0.000002689 31 6 -0.000000479 0.000000942 -0.000003202 32 1 0.000000451 -0.000000748 -0.000000553 33 1 0.000000595 -0.000000791 0.000000845 34 1 0.000000973 -0.000001327 0.000001145 35 1 -0.000000777 0.000001017 -0.000001282 36 1 -0.000000585 0.000000831 -0.000000903 37 1 -0.000000199 0.000000318 -0.000002063 38 1 -0.000000550 0.000000776 0.000001284 39 1 -0.000001205 0.000001620 0.000001287 40 1 0.000000443 -0.000000671 0.000001945 41 1 -0.000001454 0.000002002 0.000002264 42 1 0.000001070 -0.000001556 0.000003054 43 1 0.000001464 -0.000002100 -0.000002199 44 1 -0.000000581 0.000000736 0.000004200 45 1 0.000001056 -0.000001388 -0.000003015 46 1 -0.000000701 0.000000910 -0.000001446 47 1 0.000000560 -0.000000713 -0.000003593 48 1 -0.000001097 0.000001607 -0.000001941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004219 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000073 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= 7.73D-12 DEPred=-1.89D-11 R=-4.08D-01 Trust test=-4.08D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.60416309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 -0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 -0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 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0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.147767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633119 2.627135 2 9 0 -3.562614 -1.017891 1.751498 3 9 0 -6.953654 -0.906174 -1.480704 4 8 0 -0.769903 0.275563 -1.203625 5 7 0 -2.138747 1.986176 0.764002 6 7 0 1.556315 -1.068447 0.257633 7 7 0 -1.855258 2.696685 -0.349354 8 7 0 -3.726390 3.486121 0.631548 9 7 0 8.613573 0.928088 -1.745835 10 6 0 -1.497813 -0.216162 -0.101789 11 6 0 -0.873093 -1.582563 0.305067 12 6 0 -1.381774 0.793724 1.068046 13 6 0 -2.971743 -0.418638 -0.466324 14 6 0 -0.802278 -2.536242 -0.888876 15 6 0 0.489298 -1.406004 0.914278 16 6 0 -3.934332 -0.803307 0.467787 17 6 0 -3.417789 -0.208289 -1.772192 18 6 0 2.655890 -0.964236 1.077971 19 6 0 -5.274495 -0.973795 0.158912 20 6 0 -4.752356 -0.368200 -2.134179 21 6 0 -3.260877 2.458870 1.325310 22 6 0 2.411823 -1.233725 2.402341 23 6 0 -5.660372 -0.748560 -1.155949 24 6 0 3.943022 -0.572129 0.491623 25 6 0 -2.836151 3.584625 -0.383359 26 6 0 5.139550 -0.645102 1.221770 27 6 0 3.982852 -0.109179 -0.832849 28 6 0 6.342445 -0.258803 0.652508 29 6 0 5.180368 0.278280 -1.413953 30 6 0 6.367814 0.206430 -0.671254 31 6 0 7.605536 0.603994 -1.263517 32 1 0 -1.531104 -2.008904 1.069143 33 1 0 -0.331254 1.063728 1.198450 34 1 0 -1.765292 0.383506 2.000841 35 1 0 -0.133751 -2.135236 -1.652115 36 1 0 -1.794007 -2.674810 -1.327447 37 1 0 -0.424511 -3.511285 -0.570406 38 1 0 -0.985362 1.225229 -1.278091 39 1 0 -2.686365 0.082972 -2.517839 40 1 0 -5.988725 -1.269229 0.918741 41 1 0 -5.088819 -0.202958 -3.151951 42 1 0 -3.686954 2.035988 2.224026 43 1 0 3.095113 -1.209373 3.239905 44 1 0 -2.900662 4.328058 -1.165772 45 1 0 5.137205 -1.017617 2.241118 46 1 0 3.057381 -0.055834 -1.396115 47 1 0 7.264096 -0.319585 1.222233 48 1 0 5.204009 0.638179 -2.437610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545739 4.266733 6.301750 0.000000 5 N 4.998343 3.467991 6.048779 2.944739 0.000000 6 N 2.562173 5.332694 8.687216 3.058256 4.820852 7 N 5.869873 4.596381 6.344619 2.787401 1.350834 8 N 7.094531 4.644054 5.845434 4.734592 2.188148 9 N 9.345255 12.817086 15.677160 9.421751 11.091943 10 C 3.815811 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395711 3.814236 12 C 3.593747 2.916353 6.358587 2.409018 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826785 14 C 3.952739 4.110526 6.391151 2.829551 4.997041 15 C 1.749197 4.155665 7.834749 2.983080 4.293726 16 C 5.234935 1.353564 3.594927 3.737805 3.330629 17 C 6.233198 3.618400 3.615846 2.751124 3.589416 18 C 2.536747 6.255102 9.944522 4.298702 5.638443 19 C 6.554621 2.338549 2.347869 4.869163 4.354363 20 C 7.394288 4.115346 2.358422 4.140084 4.557796 21 C 5.883930 3.515757 5.730082 4.167409 1.340777 22 C 1.712540 6.013657 10.143840 5.040270 5.810301 23 C 7.505851 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623684 11.078773 5.079775 6.603562 25 C 7.016609 5.125282 6.190741 3.986491 2.087546 26 C 4.702805 8.726238 12.394237 6.453821 7.752856 27 C 4.966829 8.027370 10.984629 4.782696 6.664414 28 C 6.077177 9.994708 13.481689 7.369958 8.773995 29 C 6.285542 9.388283 12.191877 5.953988 7.824950 30 C 6.759533 10.294760 13.392334 7.157877 8.808464 31 C 8.184087 11.681113 14.638913 8.382090 10.048498 32 H 2.797450 2.361090 6.092764 3.311147 4.052531 33 H 3.241725 3.883385 7.410436 2.565849 2.075255 34 H 3.293168 2.292695 6.379932 3.357239 2.058589 35 H 4.400684 4.958845 6.931887 2.533334 5.181088 36 H 4.822419 3.918323 5.456511 3.125511 5.120332 37 H 3.893455 4.632056 7.088367 3.854930 5.911119 38 H 5.145225 4.566423 6.340697 0.976644 2.465660 39 H 6.426913 4.495215 4.501535 2.331754 3.833087 40 H 6.972798 2.577338 2.611558 5.841825 5.044198 41 H 8.346996 5.199734 2.600997 4.762142 5.369351 42 H 5.780640 3.092721 5.749145 4.832916 2.128637 43 H 2.449416 6.824760 11.106476 6.073578 6.613238 44 H 7.958330 6.125995 6.627452 4.578677 3.128730 45 H 4.435366 8.713586 12.651216 6.959346 8.009002 46 H 4.893292 7.393062 10.047441 3.846425 5.986289 47 H 6.780829 10.862109 14.484280 8.413331 9.692263 48 H 7.109438 9.856210 12.292659 6.110796 8.123022 6 7 8 9 10 6 N 0.000000 7 N 5.116980 0.000000 8 N 6.985047 2.255330 0.000000 9 N 7.602955 10.708619 12.824593 0.000000 10 C 3.191124 2.945120 4.383063 10.307877 0.000000 11 C 2.483664 4.439017 5.825758 10.025287 1.556553 12 C 3.571669 2.419601 3.596770 10.384746 1.549791 13 C 4.631379 3.311413 4.125768 11.733301 1.531780 14 C 3.005306 5.365014 6.865201 10.069469 2.546772 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501061 4.152133 4.297587 12.858762 2.570171 17 C 5.440751 3.592331 4.418356 12.084938 2.544919 18 C 1.375819 5.982479 7.793489 6.859209 4.382316 19 C 6.832179 5.042018 4.744562 14.146506 3.860738 20 C 6.783100 4.579552 4.853622 13.434256 3.840023 21 C 6.065249 2.199277 1.324105 12.360331 3.507250 22 C 2.314948 6.420898 7.942941 7.768043 4.753037 23 C 7.360782 5.196075 4.986779 14.384179 4.326845 24 C 2.448970 6.709131 8.678068 5.391745 5.484664 25 C 6.430841 1.323535 1.353612 11.832570 4.039358 26 C 3.734749 7.909697 9.798993 4.832229 6.781621 27 C 2.827972 6.495396 8.631515 4.832498 5.530243 28 C 4.870163 8.771601 10.742735 3.509812 7.876575 29 C 4.212081 7.515456 9.685281 3.509885 6.823808 30 C 5.063464 8.597901 10.693299 2.592093 7.897530 31 C 6.457866 9.732506 11.845273 1.163531 9.213753 32 H 3.327937 4.925422 5.933471 10.929981 2.141521 33 H 2.999038 2.717505 4.209075 9.417916 2.165548 34 H 4.022439 3.298834 3.917536 11.047850 2.202771 35 H 2.764326 5.292281 7.051371 9.268679 2.819046 36 H 4.039497 5.460163 6.747506 11.021508 2.763135 37 H 3.252196 6.374543 7.830121 10.137881 3.497058 38 H 3.752269 1.945367 4.033806 9.614917 1.929741 39 H 5.198975 3.496364 4.752023 11.357764 2.709139 40 H 7.576609 5.867034 5.273898 15.005175 4.724269 41 H 7.518786 5.168984 5.457141 13.820708 4.711580 42 H 6.402819 3.227060 2.154165 12.972672 3.908188 43 H 3.358826 7.255773 8.682402 7.738200 5.766139 44 H 7.142338 2.102566 2.149662 12.019728 4.873395 45 H 4.093846 8.330734 10.071628 5.636195 7.082021 46 H 2.452237 5.727660 7.916844 5.653465 4.738226 47 H 5.836952 9.732954 11.645733 3.491017 8.861986 48 H 4.845882 7.644051 9.863191 3.491092 7.148453 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486769 17 C 3.560774 3.635428 1.395885 3.611165 4.890498 18 C 3.665164 4.403777 5.861123 4.277688 2.217222 19 C 4.445706 4.370804 2.449854 4.851786 5.829124 20 C 4.740600 4.792196 2.440261 4.674859 6.151835 21 C 4.803706 2.523870 3.402000 5.991534 5.400926 22 C 3.912917 4.503584 6.154379 4.781120 2.437235 23 C 5.074265 5.062726 2.795203 5.183455 6.522001 24 C 4.924504 5.527321 6.982492 5.318025 3.578016 25 C 5.570221 3.465677 4.006418 6.469714 6.135866 26 C 6.153946 6.679934 8.288185 6.583050 4.722115 27 C 5.200569 5.762625 6.971119 5.365747 4.115718 28 C 7.344184 7.806667 9.382507 7.655695 5.970254 29 C 6.562176 7.034750 8.236541 6.632442 5.501237 30 C 7.522262 7.964057 9.362694 7.679833 6.298477 31 C 8.895427 9.286761 10.656459 8.982915 7.708679 32 H 1.094787 2.806604 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617945 34 H 2.745378 1.088794 2.861094 4.219336 3.076709 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728872 39 H 3.745766 3.881456 2.131143 3.614359 4.907271 40 H 5.161828 5.049957 3.426965 5.636669 6.479468 41 H 5.623756 5.704729 3.426533 5.379606 7.006920 42 H 4.969319 2.862405 3.711428 6.238334 5.568108 43 H 4.949667 5.363944 7.153190 5.830701 3.498211 44 H 6.419489 4.448424 4.798479 7.183210 6.978388 45 H 6.339648 6.866888 8.569951 6.883353 4.849164 46 H 4.546817 5.147809 6.111176 4.615917 3.708899 47 H 8.285539 8.718618 10.374653 8.627673 6.868263 48 H 7.027456 7.462329 8.476187 6.967855 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620366 6.751626 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439577 4.090584 6.840099 4.147087 4.710085 22 C 6.648417 7.243109 1.373371 8.011243 8.523768 23 C 2.370385 2.387640 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232261 9.085485 25 C 4.602651 4.080852 7.279432 5.197959 4.728852 26 C 9.106528 9.076490 2.508205 10.473301 10.449349 27 C 8.053277 7.460676 2.478545 9.350381 8.835407 28 C 10.292850 10.057032 3.777479 11.649384 11.439940 29 C 9.369553 8.619361 3.758526 10.646396 9.979763 30 C 10.413991 9.856069 4.267157 11.731388 11.230697 31 C 11.753572 11.064911 5.695692 13.054038 12.426613 32 H 2.755104 3.856809 4.315360 3.989103 4.830078 33 H 4.123331 4.468717 3.612504 5.446812 5.718652 34 H 2.909212 4.161339 4.713274 4.189209 5.156162 35 H 4.551092 3.809521 4.075133 5.572792 4.968533 36 H 3.362496 2.986334 5.339820 4.149278 3.837069 37 H 4.553002 4.616686 4.323595 5.522056 5.572667 38 H 3.982395 2.866324 4.858343 5.029646 4.178774 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347711 4.591186 7.109603 3.980424 5.090104 43 H 7.567208 8.278960 2.219678 8.921791 9.548358 44 H 5.483420 4.605824 7.994874 5.958147 5.140177 45 H 9.245724 9.484176 2.740928 10.617956 10.833670 46 H 7.274401 6.487874 2.665988 8.525311 7.850753 47 H 11.234232 11.094217 4.655315 12.600591 12.476498 48 H 9.696829 8.688768 4.628169 10.915101 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853815 0.000000 23 C 4.711882 8.834995 0.000000 24 C 7.859908 2.536360 9.745296 0.000000 25 C 2.089800 7.649696 5.229686 8.000087 0.000000 26 C 8.956145 3.029970 11.059049 1.403609 9.169451 27 C 7.982740 3.768181 9.669797 1.403615 7.768207 28 C 10.003110 4.411596 12.148168 2.425137 10.004579 29 C 9.138553 4.951273 10.892318 2.425993 8.732618 30 C 10.088184 5.212571 12.075769 2.799652 9.808571 31 C 11.323494 6.617430 13.335114 4.228214 10.894387 32 H 4.797785 4.233792 4.856990 5.688929 5.924566 33 H 3.247338 3.775198 6.101399 4.630883 3.889929 34 H 2.645799 4.497214 5.139897 5.981290 4.132591 35 H 6.304743 4.871476 5.719492 4.864051 6.452094 36 H 5.961837 5.803193 4.323034 6.375248 6.415442 37 H 6.876152 4.697797 5.948928 5.370465 7.496862 38 H 3.671176 5.579686 5.076069 5.536367 3.129331 39 H 4.554641 7.206482 3.375042 7.309911 4.103659 40 H 4.637367 8.530623 2.164082 9.965339 5.932460 41 H 5.520196 9.390009 2.146713 9.746080 5.204364 42 H 1.080769 6.922276 4.803365 8.247426 3.149698 43 H 7.584213 1.081200 9.807874 2.945859 8.443362 44 H 3.135141 8.478641 5.778248 8.578741 1.081214 45 H 9.135231 2.738686 11.322549 2.164548 9.573031 46 H 7.324635 4.028951 8.748529 2.148133 7.000881 47 H 10.886023 5.076698 13.148446 3.409854 10.946953 48 H 9.440804 5.892830 11.027260 3.411061 8.806002 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810351 6.134350 8.076461 7.512711 8.386274 33 H 5.731522 4.910540 6.825351 6.149761 7.007730 34 H 7.024374 6.427573 8.244148 7.740419 8.562644 35 H 6.187682 4.660743 7.125546 5.841373 6.979673 36 H 7.661099 6.340283 8.715456 7.574307 8.680292 37 H 6.510428 5.573873 7.606961 6.818141 7.743853 38 H 6.874736 5.163530 7.721809 6.239503 7.448182 39 H 8.704005 6.881466 9.575350 7.946206 9.241390 40 H 11.149882 10.190492 12.375363 11.514551 12.545506 41 H 11.133035 9.363880 12.047856 10.426334 11.729276 42 H 9.279005 8.530660 10.407910 9.744426 10.622067 43 H 2.927626 4.311129 4.259504 5.312231 5.292659 44 H 9.750778 8.196503 10.477617 9.042419 10.155639 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322576 3.301125 0.000000 34 H 9.925577 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501238 4.743044 4.520135 1.775669 37 H 9.049728 2.483912 4.905945 4.855760 1.774302 38 H 8.613343 4.033232 2.566552 3.473929 3.486813 39 H 10.381137 4.310106 4.507686 4.621381 3.490812 40 H 13.895148 4.521075 6.126002 4.662602 6.452906 41 H 12.859394 5.808305 6.570000 6.159630 5.525931 42 H 11.905205 4.726796 3.641129 2.544267 6.711843 43 H 6.626691 5.172364 4.590700 5.262707 5.934193 44 H 11.147125 6.857669 4.779879 5.184206 7.047446 45 H 4.583094 6.842699 5.943333 7.047365 6.647505 46 H 4.597680 5.562929 4.412260 5.915278 3.817430 47 H 2.673674 8.957276 7.720329 9.090128 8.141659 48 H 2.673386 8.041524 6.636352 8.266551 6.066342 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821820 0.000000 39 H 3.133481 4.671955 2.394815 0.000000 40 H 4.961519 6.181007 6.006832 4.954202 0.000000 41 H 4.504959 6.274167 4.731747 2.501128 4.303173 42 H 6.195791 7.016027 4.496749 5.225011 4.233955 43 H 6.849212 5.674948 6.556665 8.261190 9.375900 44 H 7.091614 8.242638 3.648086 4.460354 6.723909 45 H 7.970110 6.712357 7.409523 9.223189 11.207065 46 H 5.513594 4.974487 4.242503 5.853901 9.416099 47 H 9.700370 8.515585 8.757376 10.637757 13.290267 48 H 7.821802 7.237731 6.324352 7.910290 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989928 0.000000 43 H 10.432902 7.586884 0.000000 44 H 5.409533 4.166842 9.274829 0.000000 45 H 11.589670 9.337590 2.281334 10.236720 0.000000 46 H 8.334578 7.935188 4.777527 7.400665 4.298856 47 H 13.105022 11.246236 4.716264 11.429149 2.459480 48 H 10.351817 10.135776 6.332067 8.995469 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938358985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395762042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3064 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2414 761. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001105 -0.000001679 -0.000001431 2 9 0.000000692 -0.000001234 0.000001037 3 9 -0.000000742 0.000000878 0.000002657 4 8 -0.000000540 0.000000598 0.000000395 5 7 0.000000439 -0.000000550 0.000002502 6 7 0.000000176 -0.000000183 -0.000001253 7 7 -0.000000336 0.000000129 0.000002746 8 7 0.000000410 -0.000000305 0.000003879 9 7 -0.000000834 0.000001222 -0.000003384 10 6 0.000000036 0.000000015 0.000000721 11 6 0.000000242 -0.000000325 -0.000000689 12 6 0.000000638 -0.000000549 0.000001261 13 6 -0.000000139 0.000000213 0.000000869 14 6 -0.000000440 0.000000494 -0.000001196 15 6 0.000000460 -0.000000632 -0.000001040 16 6 0.000000167 -0.000000380 0.000001534 17 6 -0.000000825 0.000001130 0.000001397 18 6 0.000000442 -0.000000648 -0.000001861 19 6 0.000000083 -0.000000176 0.000001896 20 6 -0.000001036 0.000001336 0.000002032 21 6 0.000000691 -0.000001108 0.000002986 22 6 0.000001199 -0.000001627 -0.000001953 23 6 -0.000000339 0.000000713 0.000002108 24 6 0.000000205 -0.000000251 -0.000002199 25 6 -0.000000418 0.000000424 0.000003777 26 6 0.000000737 -0.000000764 -0.000002748 27 6 -0.000000388 0.000000625 -0.000002097 28 6 0.000000251 -0.000000443 -0.000002982 29 6 -0.000000765 0.000000947 -0.000002121 30 6 -0.000000249 0.000000526 -0.000002884 31 6 -0.000000599 0.000000871 -0.000003084 32 1 0.000000616 -0.000000714 -0.000000600 33 1 0.000000526 -0.000000821 0.000000914 34 1 0.000000910 -0.000001354 0.000001063 35 1 -0.000000690 0.000001123 -0.000001344 36 1 -0.000000575 0.000000844 -0.000000874 37 1 -0.000000239 0.000000390 -0.000002090 38 1 -0.000000645 0.000000848 0.000001287 39 1 -0.000001136 0.000001597 0.000001376 40 1 0.000000454 -0.000000685 0.000002026 41 1 -0.000001463 0.000001999 0.000002263 42 1 0.000000976 -0.000001463 0.000003108 43 1 0.000001590 -0.000002116 -0.000002219 44 1 -0.000000584 0.000000710 0.000004235 45 1 0.000001070 -0.000001463 -0.000003050 46 1 -0.000000574 0.000000942 -0.000001418 47 1 0.000000607 -0.000000762 -0.000003531 48 1 -0.000001165 0.000001655 -0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000069 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= -1.55D-11 DEPred=-2.15D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.98683198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -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 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.172456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633123 2.627139 2 9 0 -3.562617 -1.017879 1.751505 3 9 0 -6.953656 -0.906183 -1.480699 4 8 0 -0.769906 0.275551 -1.203633 5 7 0 -2.138743 1.986181 0.763988 6 7 0 1.556314 -1.068444 0.257637 7 7 0 -1.855253 2.696684 -0.349371 8 7 0 -3.726379 3.486134 0.631532 9 7 0 8.613567 0.928106 -1.745830 10 6 0 -1.497814 -0.216165 -0.101791 11 6 0 -0.873093 -1.582564 0.305073 12 6 0 -1.381773 0.793729 1.068038 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802279 -2.536249 -0.888865 15 6 0 0.489297 -1.406002 0.914284 16 6 0 -3.934334 -0.803304 0.467791 17 6 0 -3.417791 -0.208304 -1.772192 18 6 0 2.655890 -0.964237 1.077973 19 6 0 -5.274497 -0.973793 0.158918 20 6 0 -4.752358 -0.368216 -2.134178 21 6 0 -3.260871 2.458882 1.325295 22 6 0 2.411826 -1.233732 2.402343 23 6 0 -5.660373 -0.748568 -1.155945 24 6 0 3.943021 -0.572128 0.491625 25 6 0 -2.836141 3.584630 -0.383377 26 6 0 5.139556 -0.645147 1.221756 27 6 0 3.982843 -0.109129 -0.832830 28 6 0 6.342451 -0.258844 0.652495 29 6 0 5.180357 0.278334 -1.413933 30 6 0 6.367811 0.206439 -0.671249 31 6 0 7.605532 0.604008 -1.263512 32 1 0 -1.531104 -2.008901 1.069151 33 1 0 -0.331253 1.063731 1.198441 34 1 0 -1.765293 0.383517 2.000835 35 1 0 -0.133752 -2.135247 -1.652106 36 1 0 -1.794008 -2.674819 -1.327434 37 1 0 -0.424512 -3.511291 -0.570390 38 1 0 -0.985365 1.225218 -1.278104 39 1 0 -2.686366 0.082951 -2.517842 40 1 0 -5.988727 -1.269220 0.918750 41 1 0 -5.088822 -0.202982 -3.151951 42 1 0 -3.686950 2.036007 2.224014 43 1 0 3.095119 -1.209381 3.239905 44 1 0 -2.900649 4.328061 -1.165792 45 1 0 5.137217 -1.017705 2.241089 46 1 0 3.057367 -0.055750 -1.396085 47 1 0 7.264107 -0.319662 1.222207 48 1 0 5.203992 0.638271 -2.437577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454819 0.000000 3 F 8.770990 4.686018 0.000000 4 O 4.545748 4.266736 6.301748 0.000000 5 N 4.998355 3.467994 6.048783 2.944742 0.000000 6 N 2.562173 5.332696 8.687216 3.058256 4.820848 7 N 5.869886 4.596385 6.344625 2.787405 1.350834 8 N 7.094544 4.644061 5.845450 4.734597 2.188148 9 N 9.345254 12.817085 15.677160 9.421750 11.091929 10 C 3.815817 2.888055 5.669543 1.409145 2.451672 11 C 2.840293 3.105571 6.373360 2.395711 3.814238 12 C 3.593759 2.916356 6.358588 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826789 14 C 3.952735 4.110531 6.391152 2.829549 4.997043 15 C 1.749197 4.155669 7.834750 2.983083 4.293727 16 C 5.234939 1.353564 3.594928 3.737806 3.330631 17 C 6.233201 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255105 9.944523 4.298706 5.638445 19 C 6.554625 2.338548 2.347870 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140082 4.557800 21 C 5.883943 3.515761 5.730090 4.167411 1.340777 22 C 1.712541 6.013664 10.143843 5.040279 5.810312 23 C 7.505854 3.595327 1.342717 4.996776 4.854572 24 C 3.975753 7.623686 11.078774 5.079777 6.603559 25 C 7.016622 5.125288 6.190755 3.986496 2.087547 26 C 4.702805 8.726246 12.394240 6.453831 7.752876 27 C 4.966828 8.027364 10.984627 4.782687 6.664381 28 C 6.077177 9.994715 13.481692 7.369966 8.774008 29 C 6.285540 9.388278 12.191875 5.953979 7.824917 30 C 6.759532 10.294760 13.392335 7.157878 8.808454 31 C 8.184086 11.681112 14.638914 8.382089 10.048485 32 H 2.797449 2.361096 6.092765 3.311146 4.052533 33 H 3.241737 3.883387 7.410437 2.565853 2.075255 34 H 3.293181 2.292695 6.379930 3.357240 2.058589 35 H 4.400681 4.958850 6.931888 2.533331 5.181088 36 H 4.822415 3.918328 5.456513 3.125508 5.120333 37 H 3.893447 4.632062 7.088368 3.854928 5.911121 38 H 5.145235 4.566425 6.340695 0.976644 2.465662 39 H 6.426915 4.495215 4.501535 2.331750 3.833091 40 H 6.972802 2.577336 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762139 5.369355 42 H 5.780654 3.092725 5.749152 4.832919 2.128638 43 H 2.449417 6.824768 11.106480 6.073588 6.613252 44 H 7.958342 6.126002 6.627469 4.578683 3.128731 45 H 4.435367 8.713599 12.651219 6.959362 8.009042 46 H 4.893290 7.393050 10.047436 3.846403 5.986231 47 H 6.780830 10.862118 14.484285 8.413343 9.692290 48 H 7.109436 9.856199 12.292655 6.110781 8.122970 6 7 8 9 10 6 N 0.000000 7 N 5.116976 0.000000 8 N 6.985043 2.255330 0.000000 9 N 7.602955 10.708602 12.824571 0.000000 10 C 3.191123 2.945124 4.383068 10.307873 0.000000 11 C 2.483664 4.439020 5.825763 10.025287 1.556553 12 C 3.571665 2.419602 3.596771 10.384736 1.549791 13 C 4.631378 3.311419 4.125779 11.733299 1.531780 14 C 3.005308 5.365017 6.865207 10.069474 2.546771 15 C 1.297557 4.891399 6.464122 8.861604 2.529176 16 C 5.501061 4.152138 4.297597 12.858760 2.570172 17 C 5.440750 3.592339 4.418370 12.084937 2.544919 18 C 1.375819 5.982480 7.793489 6.859209 4.382318 19 C 6.832179 5.042022 4.744575 14.146505 3.860738 20 C 6.783100 4.579560 4.853638 13.434256 3.840023 21 C 6.065245 2.199277 1.324105 12.360314 3.507253 22 C 2.314948 6.420909 7.942951 7.768042 4.753042 23 C 7.360782 5.196082 4.986794 14.384178 4.326846 24 C 2.448970 6.709128 8.678062 5.391744 5.484664 25 C 6.430837 1.323535 1.353611 11.832549 4.039364 26 C 3.734746 7.909718 9.799013 4.832230 6.781628 27 C 2.827976 6.495359 8.631476 4.832498 5.530233 28 C 4.870161 8.771615 10.742748 3.509812 7.876580 29 C 4.212084 7.515419 9.685239 3.509884 6.823798 30 C 5.063464 8.597890 10.693284 2.592093 7.897527 31 C 6.457866 9.732492 11.845254 1.163531 9.213750 32 H 3.327937 4.925425 5.933478 10.929981 2.141521 33 H 2.999032 2.717506 4.209074 9.417905 2.165549 34 H 4.022437 3.298834 3.917536 11.047842 2.202770 35 H 2.764328 5.292282 7.051376 9.268684 2.819045 36 H 4.039499 5.460166 6.747515 11.021513 2.763134 37 H 3.252200 6.374545 7.830128 10.137889 3.497058 38 H 3.752268 1.945370 4.033809 9.614912 1.929741 39 H 5.198973 3.496372 4.752035 11.357763 2.709138 40 H 7.576610 5.867038 5.273909 15.005173 4.724270 41 H 7.518786 5.168992 5.457157 13.820709 4.711580 42 H 6.402817 3.227060 2.154165 12.972656 3.908192 43 H 3.358825 7.255787 8.682414 7.738196 5.766146 44 H 7.142334 2.102566 2.149661 12.019705 4.873401 45 H 4.093840 8.330775 10.071672 5.636196 7.082033 46 H 2.452245 5.727595 7.916779 5.653464 4.738207 47 H 5.836949 9.732982 11.645762 3.491018 8.861995 48 H 4.845886 7.643992 9.863127 3.491092 7.148438 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854835 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827974 4.486771 17 C 3.560773 3.635429 1.395885 3.611163 4.890498 18 C 3.665163 4.403778 5.861125 4.277687 2.217222 19 C 4.445707 4.370804 2.449854 4.851788 5.829125 20 C 4.740599 4.792197 2.440261 4.674858 6.151835 21 C 4.803709 2.523871 3.402006 5.991537 5.400928 22 C 3.912917 4.503594 6.154384 4.781116 2.437235 23 C 5.074266 5.062727 2.795202 5.183456 6.522002 24 C 4.924504 5.527319 6.982492 5.318026 3.578016 25 C 5.570226 3.465678 4.006429 6.469720 6.135868 26 C 6.153942 6.679950 8.288190 6.583038 4.722113 27 C 5.200572 5.762600 6.971112 5.365765 4.115719 28 C 7.344182 7.806678 9.382511 7.655686 5.970252 29 C 6.562178 7.034726 8.236534 6.632459 5.501239 30 C 7.522262 7.964049 9.362693 7.679836 6.298477 31 C 8.895428 9.286752 10.656458 8.982920 7.708679 32 H 1.094787 2.806606 2.638568 2.154788 2.114117 33 H 2.845097 1.092474 3.455585 4.187908 2.617944 34 H 2.745378 1.088793 2.861093 4.219336 3.076711 35 H 2.163939 4.187558 3.522358 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418202 2.703141 3.785982 3.728875 39 H 3.745763 3.881456 2.131143 3.614354 4.907270 40 H 5.161830 5.049958 3.426965 5.636672 6.479470 41 H 5.623755 5.704730 3.426533 5.379604 7.006920 42 H 4.969324 2.862407 3.711434 6.238338 5.568111 43 H 4.949668 5.363956 7.153196 5.830697 3.498211 44 H 6.419495 4.448425 4.798491 7.183217 6.978391 45 H 6.339641 6.866919 8.569959 6.883328 4.849159 46 H 4.546824 5.147765 6.111164 4.615952 3.708903 47 H 8.285535 8.718638 10.374661 8.627657 6.868261 48 H 7.027460 7.462292 8.476177 6.967882 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751628 0.000000 19 C 1.385823 2.786130 7.983469 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439582 4.090591 6.840100 4.147094 4.710093 22 C 6.648421 7.243112 1.373371 8.011247 8.523771 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880782 7.709656 1.467740 9.232262 9.085485 25 C 4.602661 4.080867 7.279433 5.197970 4.728867 26 C 9.106534 9.076494 2.508205 10.473305 10.449352 27 C 8.053271 7.460671 2.478545 9.350376 8.835404 28 C 10.292854 10.057036 3.777478 11.649388 11.439943 29 C 9.369548 8.619357 3.758526 10.646392 9.979761 30 C 10.413990 9.856069 4.267157 11.731388 11.230697 31 C 11.753571 11.064911 5.695692 13.054037 12.426614 32 H 2.755106 3.856808 4.315358 3.989105 4.830077 33 H 4.123331 4.468719 3.612505 5.446813 5.718654 34 H 2.909210 4.161338 4.713276 4.189207 5.156161 35 H 4.551094 3.809520 4.075131 5.572795 4.968533 36 H 3.362499 2.986331 5.339819 4.149281 3.837068 37 H 4.553005 4.616683 4.323594 5.522058 5.572666 38 H 3.982395 2.866323 4.858348 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347716 4.591192 7.109605 3.980430 5.090110 43 H 7.567213 8.278965 2.219677 8.921796 9.548363 44 H 5.483430 4.605840 7.994875 5.958160 5.140196 45 H 9.245733 9.484182 2.740927 10.617963 10.833674 46 H 7.274390 6.487865 2.665989 8.525303 7.850747 47 H 11.234239 11.094223 4.655314 12.600598 12.476503 48 H 9.696819 8.688761 4.628169 10.915093 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853825 0.000000 23 C 4.711890 8.834998 0.000000 24 C 7.859904 2.536360 9.745296 0.000000 25 C 2.089800 7.649707 5.229699 8.000082 0.000000 26 C 8.956165 3.029972 11.059052 1.403609 9.169472 27 C 7.982705 3.768179 9.669793 1.403615 7.768167 28 C 10.003124 4.411597 12.148171 2.425137 10.004593 29 C 9.138517 4.951270 10.892315 2.425992 8.732577 30 C 10.088172 5.212569 12.075769 2.799652 9.808557 31 C 11.323479 6.617428 13.335114 4.228213 10.894369 32 H 4.797790 4.233791 4.856990 5.688928 5.924572 33 H 3.247337 3.775208 6.101400 4.630879 3.889929 34 H 2.645798 4.497224 5.139895 5.981289 4.132591 35 H 6.304745 4.871473 5.719493 4.864052 6.452099 36 H 5.961841 5.803190 4.323035 6.375248 6.415450 37 H 6.876156 4.697790 5.948928 5.370466 7.496868 38 H 3.671177 5.579697 5.076067 5.536368 3.129335 39 H 4.554647 7.206485 3.375042 7.309910 4.103673 40 H 4.637373 8.530627 2.164082 9.965339 5.932470 41 H 5.520205 9.390013 2.146713 9.746081 5.204380 42 H 1.080769 6.922287 4.803372 8.247423 3.149698 43 H 7.584227 1.081200 9.807879 2.945857 8.443374 44 H 3.135141 8.478651 5.778264 8.578736 1.081214 45 H 9.135273 2.738691 11.322554 2.164548 9.573074 46 H 7.324576 4.028948 8.748523 2.148134 7.000813 47 H 10.886051 5.076699 13.148451 3.409854 10.946982 48 H 9.440749 5.892827 11.027254 3.411061 8.805936 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512714 8.386274 33 H 5.731541 4.910508 6.825363 6.149732 7.007721 34 H 7.024390 6.427552 8.244159 7.740398 8.562638 35 H 6.187669 4.660763 7.125536 5.841391 6.979677 36 H 7.661087 6.340300 8.715447 7.574323 8.680295 37 H 6.510409 5.573900 7.606947 6.818166 7.743859 38 H 6.874752 5.163510 7.721821 6.239484 7.448179 39 H 8.704009 6.881460 9.575353 7.946201 9.241389 40 H 11.149886 10.190488 12.375366 11.514546 12.545505 41 H 11.133038 9.363879 12.047859 10.426332 11.729277 42 H 9.279025 8.530628 10.407924 9.744394 10.622056 43 H 2.927629 4.311123 4.259505 5.312225 5.292655 44 H 9.750799 8.196461 10.477632 9.042374 10.155624 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322566 3.301125 0.000000 34 H 9.925569 2.578088 1.778482 0.000000 35 H 8.218943 3.061666 4.289299 4.727586 0.000000 36 H 9.955207 2.501238 4.743043 4.520135 1.775669 37 H 9.049736 2.483912 4.905944 4.855761 1.774303 38 H 8.613339 4.033232 2.566557 3.473929 3.486810 39 H 10.381136 4.310103 4.507687 4.621380 3.490807 40 H 13.895147 4.521078 6.126002 4.662600 6.452909 41 H 12.859395 5.808304 6.570003 6.159629 5.525930 42 H 11.905192 4.726802 3.641129 2.544268 6.711846 43 H 6.626687 5.172363 4.590712 5.262720 5.934190 44 H 11.147105 6.857675 4.779879 5.184206 7.047451 45 H 4.583095 6.842691 5.943370 7.047396 6.647479 46 H 4.597680 5.562936 4.412205 5.915240 3.817472 47 H 2.673675 8.957271 7.720352 9.090148 8.141642 48 H 2.673386 8.041529 6.636308 8.266518 6.066372 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671950 2.394813 0.000000 40 H 4.961523 6.181011 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731746 2.501129 4.303173 42 H 6.195797 7.016032 4.496751 5.225016 4.233960 43 H 6.849209 5.674940 6.556678 8.261194 9.375905 44 H 7.091623 8.242645 3.648091 4.460372 6.723920 45 H 7.970086 6.712319 7.409549 9.223194 11.207072 46 H 5.513626 4.974537 4.242461 5.853891 9.416091 47 H 9.700355 8.515561 8.757397 10.637762 13.290273 48 H 7.821828 7.237770 6.324320 7.910282 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432907 7.586899 0.000000 44 H 5.409554 4.166841 9.274841 0.000000 45 H 11.589673 9.337631 2.281346 10.236764 0.000000 46 H 8.334574 7.935135 4.777520 7.400594 4.298857 47 H 13.105027 11.246263 4.716267 11.429180 2.459481 48 H 10.351814 10.135726 6.332059 8.995398 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1930689809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1388093463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3192 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001351 -0.000001779 -0.000001410 2 9 0.000000954 -0.000001172 0.000001003 3 9 -0.000000590 0.000000888 0.000002695 4 8 -0.000000542 0.000000904 0.000000697 5 7 0.000000292 -0.000000600 0.000002184 6 7 0.000000092 -0.000000131 -0.000001517 7 7 -0.000000021 0.000000275 0.000002601 8 7 0.000000185 -0.000000581 0.000004200 9 7 -0.000000802 0.000001213 -0.000003370 10 6 -0.000000064 0.000000047 0.000000482 11 6 0.000000115 -0.000000109 -0.000000513 12 6 0.000000401 -0.000000875 0.000001138 13 6 -0.000000249 0.000000317 0.000001346 14 6 -0.000000318 0.000000596 -0.000001330 15 6 0.000000429 -0.000000596 -0.000001151 16 6 0.000000248 -0.000000365 0.000001216 17 6 -0.000000833 0.000001097 0.000001522 18 6 0.000000582 -0.000000770 -0.000001861 19 6 0.000000121 -0.000000168 0.000001811 20 6 -0.000000951 0.000001327 0.000001989 21 6 0.000000518 -0.000000745 0.000003281 22 6 0.000001094 -0.000001494 -0.000001825 23 6 -0.000000674 0.000000683 0.000002196 24 6 0.000000319 -0.000000329 -0.000002161 25 6 -0.000000113 0.000000030 0.000003623 26 6 0.000000460 -0.000000756 -0.000002825 27 6 -0.000000363 0.000000537 -0.000001760 28 6 0.000000351 -0.000000339 -0.000003150 29 6 -0.000000570 0.000000971 -0.000002265 30 6 -0.000000363 0.000000471 -0.000002763 31 6 -0.000000561 0.000000906 -0.000003145 32 1 0.000000456 -0.000000743 -0.000000553 33 1 0.000000579 -0.000000785 0.000000854 34 1 0.000000954 -0.000001344 0.000001127 35 1 -0.000000780 0.000001020 -0.000001278 36 1 -0.000000585 0.000000834 -0.000000899 37 1 -0.000000209 0.000000334 -0.000002061 38 1 -0.000000562 0.000000780 0.000001304 39 1 -0.000001180 0.000001616 0.000001303 40 1 0.000000447 -0.000000672 0.000001951 41 1 -0.000001451 0.000001999 0.000002267 42 1 0.000001069 -0.000001538 0.000003045 43 1 0.000001494 -0.000002092 -0.000002191 44 1 -0.000000565 0.000000729 0.000004196 45 1 0.000001058 -0.000001404 -0.000003015 46 1 -0.000000690 0.000000920 -0.000001446 47 1 0.000000571 -0.000000724 -0.000003587 48 1 -0.000001104 0.000001619 -0.000001951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004200 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000056 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= 2.73D-12 DEPred=-1.17D-11 R=-2.33D-01 Trust test=-2.33D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.97182084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 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-0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 -0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00000 -0.00000 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.018549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633120 2.627135 2 9 0 -3.562614 -1.017891 1.751498 3 9 0 -6.953654 -0.906174 -1.480704 4 8 0 -0.769903 0.275562 -1.203626 5 7 0 -2.138746 1.986176 0.764001 6 7 0 1.556315 -1.068447 0.257633 7 7 0 -1.855258 2.696685 -0.349356 8 7 0 -3.726389 3.486123 0.631547 9 7 0 8.613572 0.928090 -1.745835 10 6 0 -1.497813 -0.216163 -0.101789 11 6 0 -0.873093 -1.582563 0.305067 12 6 0 -1.381774 0.793724 1.068046 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802278 -2.536243 -0.888876 15 6 0 0.489298 -1.406004 0.914278 16 6 0 -3.934332 -0.803307 0.467787 17 6 0 -3.417789 -0.208290 -1.772192 18 6 0 2.655890 -0.964236 1.077971 19 6 0 -5.274495 -0.973795 0.158912 20 6 0 -4.752357 -0.368201 -2.134179 21 6 0 -3.260876 2.458871 1.325309 22 6 0 2.411823 -1.233726 2.402341 23 6 0 -5.660372 -0.748561 -1.155949 24 6 0 3.943022 -0.572129 0.491623 25 6 0 -2.836150 3.584625 -0.383360 26 6 0 5.139550 -0.645105 1.221769 27 6 0 3.982852 -0.109176 -0.832848 28 6 0 6.342446 -0.258805 0.652507 29 6 0 5.180367 0.278283 -1.413952 30 6 0 6.367814 0.206431 -0.671253 31 6 0 7.605535 0.603995 -1.263517 32 1 0 -1.531104 -2.008904 1.069143 33 1 0 -0.331254 1.063728 1.198449 34 1 0 -1.765293 0.383507 2.000840 35 1 0 -0.133751 -2.135237 -1.652115 36 1 0 -1.794007 -2.674811 -1.327446 37 1 0 -0.424511 -3.511286 -0.570405 38 1 0 -0.985362 1.225228 -1.278091 39 1 0 -2.686365 0.082971 -2.517840 40 1 0 -5.988725 -1.269228 0.918741 41 1 0 -5.088820 -0.202959 -3.151951 42 1 0 -3.686953 2.035990 2.224026 43 1 0 3.095114 -1.209374 3.239905 44 1 0 -2.900660 4.328058 -1.165773 45 1 0 5.137206 -1.017622 2.241117 46 1 0 3.057380 -0.055829 -1.396114 47 1 0 7.264097 -0.319589 1.222231 48 1 0 5.204008 0.638184 -2.437608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454813 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545740 4.266733 6.301750 0.000000 5 N 4.998344 3.467992 6.048779 2.944739 0.000000 6 N 2.562173 5.332694 8.687216 3.058256 4.820851 7 N 5.869874 4.596382 6.344619 2.787402 1.350834 8 N 7.094532 4.644055 5.845436 4.734593 2.188148 9 N 9.345255 12.817086 15.677160 9.421751 11.091942 10 C 3.815812 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395711 3.814236 12 C 3.593748 2.916354 6.358587 2.409018 1.444781 13 C 4.998341 2.372123 4.137907 2.423557 2.826786 14 C 3.952738 4.110526 6.391151 2.829551 4.997041 15 C 1.749197 4.155666 7.834749 2.983080 4.293726 16 C 5.234935 1.353564 3.594927 3.737806 3.330629 17 C 6.233198 3.618400 3.615846 2.751124 3.589416 18 C 2.536747 6.255102 9.944522 4.298702 5.638443 19 C 6.554622 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140084 4.557796 21 C 5.883932 3.515758 5.730083 4.167409 1.340777 22 C 1.712540 6.013658 10.143840 5.040271 5.810302 23 C 7.505851 3.595327 1.342716 4.996777 4.854569 24 C 3.975753 7.623684 11.078773 5.079775 6.603561 25 C 7.016610 5.125283 6.190742 3.986492 2.087547 26 C 4.702805 8.726239 12.394237 6.453821 7.752857 27 C 4.966829 8.027369 10.984629 4.782695 6.664412 28 C 6.077176 9.994708 13.481689 7.369958 8.773995 29 C 6.285542 9.388283 12.191877 5.953987 7.824947 30 C 6.759533 10.294760 13.392334 7.157877 8.808463 31 C 8.184087 11.681113 14.638913 8.382089 10.048496 32 H 2.797450 2.361090 6.092765 3.311147 4.052531 33 H 3.241726 3.883386 7.410436 2.565850 2.075255 34 H 3.293169 2.292695 6.379931 3.357239 2.058589 35 H 4.400684 4.958845 6.931887 2.533334 5.181088 36 H 4.822419 3.918323 5.456512 3.125511 5.120332 37 H 3.893454 4.632056 7.088368 3.854929 5.911119 38 H 5.145226 4.566424 6.340697 0.976644 2.465660 39 H 6.426914 4.495215 4.501535 2.331754 3.833087 40 H 6.972799 2.577338 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762142 5.369351 42 H 5.780641 3.092722 5.749146 4.832917 2.128637 43 H 2.449416 6.824761 11.106476 6.073579 6.613239 44 H 7.958331 6.125996 6.627453 4.578677 3.128731 45 H 4.435366 8.713586 12.651216 6.959347 8.009004 46 H 4.893292 7.393061 10.047440 3.846423 5.986286 47 H 6.780829 10.862109 14.484280 8.413331 9.692264 48 H 7.109438 9.856209 12.292658 6.110795 8.123018 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985046 2.255330 0.000000 9 N 7.602955 10.708617 12.824590 0.000000 10 C 3.191124 2.945121 4.383064 10.307876 0.000000 11 C 2.483664 4.439018 5.825759 10.025287 1.556553 12 C 3.571669 2.419601 3.596770 10.384745 1.549791 13 C 4.631379 3.311414 4.125769 11.733301 1.531780 14 C 3.005306 5.365014 6.865202 10.069469 2.546772 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501061 4.152134 4.297588 12.858762 2.570171 17 C 5.440751 3.592332 4.418357 12.084937 2.544919 18 C 1.375819 5.982479 7.793489 6.859209 4.382316 19 C 6.832179 5.042018 4.744564 14.146506 3.860738 20 C 6.783100 4.579552 4.853624 13.434256 3.840023 21 C 6.065248 2.199277 1.324105 12.360329 3.507251 22 C 2.314948 6.420899 7.942942 7.768043 4.753037 23 C 7.360782 5.196076 4.986780 14.384179 4.326846 24 C 2.448970 6.709131 8.678067 5.391745 5.484664 25 C 6.430840 1.323535 1.353612 11.832568 4.039359 26 C 3.734749 7.909698 9.798994 4.832229 6.781622 27 C 2.827973 6.495393 8.631513 4.832498 5.530242 28 C 4.870163 8.771601 10.742735 3.509812 7.876575 29 C 4.212082 7.515454 9.685278 3.509885 6.823807 30 C 5.063464 8.597900 10.693297 2.592093 7.897529 31 C 6.457866 9.732504 11.845270 1.163531 9.213752 32 H 3.327937 4.925422 5.933471 10.929981 2.141521 33 H 2.999037 2.717505 4.209075 9.417915 2.165549 34 H 4.022439 3.298834 3.917536 11.047849 2.202771 35 H 2.764326 5.292281 7.051372 9.268679 2.819046 36 H 4.039497 5.460163 6.747507 11.021508 2.763135 37 H 3.252197 6.374543 7.830122 10.137882 3.497058 38 H 3.752269 1.945367 4.033806 9.614916 1.929741 39 H 5.198975 3.496364 4.752024 11.357763 2.709139 40 H 7.576609 5.867034 5.273899 15.005174 4.724269 41 H 7.518786 5.168984 5.457142 13.820708 4.711580 42 H 6.402819 3.227060 2.154165 12.972670 3.908189 43 H 3.358826 7.255774 8.682403 7.738200 5.766140 44 H 7.142337 2.102566 2.149662 12.019726 4.873396 45 H 4.093845 8.330736 10.071630 5.636195 7.082021 46 H 2.452238 5.727656 7.916840 5.653465 4.738225 47 H 5.836952 9.732955 11.645734 3.491017 8.861986 48 H 4.845883 7.644047 9.863187 3.491092 7.148452 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486769 17 C 3.560774 3.635428 1.395885 3.611165 4.890498 18 C 3.665164 4.403777 5.861124 4.277688 2.217222 19 C 4.445706 4.370804 2.449854 4.851786 5.829124 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803706 2.523871 3.402001 5.991534 5.400927 22 C 3.912917 4.503585 6.154379 4.781119 2.437235 23 C 5.074265 5.062726 2.795203 5.183456 6.522002 24 C 4.924504 5.527320 6.982492 5.318025 3.578016 25 C 5.570221 3.465677 4.006419 6.469715 6.135866 26 C 6.153946 6.679935 8.288185 6.583050 4.722115 27 C 5.200569 5.762624 6.971118 5.365748 4.115718 28 C 7.344184 7.806668 9.382507 7.655694 5.970254 29 C 6.562176 7.034749 8.236540 6.632443 5.501237 30 C 7.522262 7.964056 9.362693 7.679833 6.298477 31 C 8.895427 9.286760 10.656459 8.982916 7.708679 32 H 1.094787 2.806604 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745377 1.088794 2.861094 4.219335 3.076709 35 H 2.163940 4.187559 3.522359 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728872 39 H 3.745766 3.881456 2.131143 3.614359 4.907271 40 H 5.161828 5.049957 3.426965 5.636669 6.479468 41 H 5.623756 5.704729 3.426533 5.379606 7.006920 42 H 4.969320 2.862406 3.711429 6.238335 5.568108 43 H 4.949667 5.363945 7.153191 5.830701 3.498211 44 H 6.419489 4.448424 4.798480 7.183210 6.978388 45 H 6.339648 6.866889 8.569951 6.883351 4.849164 46 H 4.546818 5.147807 6.111176 4.615919 3.708899 47 H 8.285538 8.718619 10.374654 8.627672 6.868263 48 H 7.027456 7.462327 8.476186 6.967857 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090585 6.840099 4.147088 4.710086 22 C 6.648417 7.243109 1.373371 8.011243 8.523768 23 C 2.370386 2.387640 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232261 9.085485 25 C 4.602652 4.080853 7.279432 5.197959 4.728853 26 C 9.106528 9.076490 2.508205 10.473301 10.449349 27 C 8.053277 7.460675 2.478545 9.350381 8.835407 28 C 10.292850 10.057033 3.777479 11.649384 11.439940 29 C 9.369553 8.619361 3.758526 10.646396 9.979763 30 C 10.413990 9.856069 4.267157 11.731388 11.230697 31 C 11.753572 11.064911 5.695692 13.054038 12.426613 32 H 2.755104 3.856809 4.315360 3.989103 4.830078 33 H 4.123331 4.468718 3.612504 5.446812 5.718652 34 H 2.909212 4.161339 4.713274 4.189208 5.156162 35 H 4.551092 3.809522 4.075132 5.572793 4.968534 36 H 3.362496 2.986334 5.339820 4.149278 3.837069 37 H 4.553003 4.616686 4.323595 5.522056 5.572667 38 H 3.982395 2.866324 4.858343 5.029646 4.178774 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347713 4.591187 7.109603 3.980426 5.090105 43 H 7.567208 8.278961 2.219678 8.921791 9.548358 44 H 5.483421 4.605825 7.994874 5.958148 5.140179 45 H 9.245725 9.484177 2.740928 10.617957 10.833670 46 H 7.274400 6.487874 2.665988 8.525310 7.850752 47 H 11.234232 11.094217 4.655315 12.600592 12.476498 48 H 9.696828 8.688768 4.628169 10.915100 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853816 0.000000 23 C 4.711883 8.834995 0.000000 24 C 7.859907 2.536360 9.745296 0.000000 25 C 2.089800 7.649697 5.229686 8.000086 0.000000 26 C 8.956146 3.029970 11.059049 1.403609 9.169452 27 C 7.982737 3.768181 9.669796 1.403615 7.768204 28 C 10.003110 4.411596 12.148168 2.425137 10.004579 29 C 9.138550 4.951272 10.892318 2.425993 8.732615 30 C 10.088182 5.212571 12.075769 2.799652 9.808570 31 C 11.323493 6.617430 13.335114 4.228213 10.894385 32 H 4.797786 4.233792 4.856990 5.688929 5.924566 33 H 3.247338 3.775198 6.101399 4.630882 3.889929 34 H 2.645799 4.497215 5.139897 5.981290 4.132591 35 H 6.304744 4.871476 5.719492 4.864051 6.452095 36 H 5.961837 5.803193 4.323034 6.375248 6.415442 37 H 6.876152 4.697797 5.948928 5.370465 7.496862 38 H 3.671176 5.579687 5.076069 5.536367 3.129331 39 H 4.554641 7.206482 3.375042 7.309910 4.103659 40 H 4.637368 8.530624 2.164082 9.965339 5.932461 41 H 5.520197 9.390010 2.146713 9.746080 5.204364 42 H 1.080769 6.922277 4.803366 8.247426 3.149698 43 H 7.584214 1.081200 9.807875 2.945859 8.443363 44 H 3.135141 8.478642 5.778249 8.578740 1.081214 45 H 9.135233 2.738687 11.322550 2.164548 9.573033 46 H 7.324631 4.028951 8.748529 2.148133 7.000877 47 H 10.886024 5.076698 13.148446 3.409854 10.946954 48 H 9.440800 5.892830 11.027260 3.411061 8.805997 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810351 6.134350 8.076461 7.512711 8.386274 33 H 5.731523 4.910538 6.825351 6.149759 7.007729 34 H 7.024375 6.427572 8.244149 7.740418 8.562643 35 H 6.187681 4.660744 7.125545 5.841374 6.979673 36 H 7.661098 6.340284 8.715455 7.574308 8.680292 37 H 6.510427 5.573875 7.606961 6.818143 7.743854 38 H 6.874737 5.163528 7.721809 6.239502 7.448181 39 H 8.704006 6.881465 9.575350 7.946206 9.241389 40 H 11.149882 10.190492 12.375363 11.514550 12.545506 41 H 11.133035 9.363880 12.047856 10.426333 11.729276 42 H 9.279006 8.530658 10.407911 9.744423 10.622065 43 H 2.927626 4.311129 4.259504 5.312231 5.292659 44 H 9.750779 8.196500 10.477617 9.042415 10.155638 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322576 3.301125 0.000000 34 H 9.925576 2.578087 1.778482 0.000000 35 H 8.218938 3.061666 4.289301 4.727587 0.000000 36 H 9.955202 2.501238 4.743044 4.520135 1.775669 37 H 9.049729 2.483912 4.905945 4.855760 1.774302 38 H 8.613342 4.033232 2.566553 3.473929 3.486813 39 H 10.381137 4.310106 4.507686 4.621381 3.490812 40 H 13.895148 4.521076 6.126002 4.662602 6.452906 41 H 12.859394 5.808306 6.570001 6.159629 5.525931 42 H 11.905203 4.726797 3.641128 2.544267 6.711844 43 H 6.626691 5.172364 4.590701 5.262708 5.934193 44 H 11.147123 6.857669 4.779880 5.184206 7.047446 45 H 4.583094 6.842698 5.943335 7.047367 6.647503 46 H 4.597680 5.562930 4.412257 5.915276 3.817433 47 H 2.673674 8.957275 7.720330 9.090129 8.141658 48 H 2.673386 8.041524 6.636349 8.266549 6.066344 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133480 4.671955 2.394814 0.000000 40 H 4.961520 6.181007 6.006832 4.954202 0.000000 41 H 4.504959 6.274168 4.731747 2.501128 4.303173 42 H 6.195792 7.016027 4.496749 5.225012 4.233957 43 H 6.849212 5.674947 6.556666 8.261191 9.375901 44 H 7.091614 8.242639 3.648086 4.460355 6.723910 45 H 7.970108 6.712355 7.409524 9.223190 11.207066 46 H 5.513596 4.974490 4.242500 5.853900 9.416099 47 H 9.700369 8.515584 8.757377 10.637757 13.290267 48 H 7.821803 7.237733 6.324350 7.910289 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432903 7.586886 0.000000 44 H 5.409534 4.166842 9.274830 0.000000 45 H 11.589670 9.337592 2.281335 10.236723 0.000000 46 H 8.334578 7.935185 4.777527 7.400660 4.298856 47 H 13.105023 11.246237 4.716264 11.429150 2.459480 48 H 10.351817 10.135772 6.332066 8.995464 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1937699933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395103051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3653 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001123 -0.000001679 -0.000001406 2 9 0.000000726 -0.000001224 0.000001068 3 9 -0.000000718 0.000000884 0.000002665 4 8 -0.000000573 0.000000617 0.000000425 5 7 0.000000391 -0.000000509 0.000002506 6 7 0.000000203 -0.000000201 -0.000001261 7 7 -0.000000304 0.000000085 0.000002724 8 7 0.000000371 -0.000000351 0.000003885 9 7 -0.000000881 0.000001201 -0.000003357 10 6 0.000000049 0.000000029 0.000000696 11 6 0.000000248 -0.000000328 -0.000000687 12 6 0.000000590 -0.000000551 0.000001243 13 6 -0.000000125 0.000000220 0.000000910 14 6 -0.000000428 0.000000518 -0.000001204 15 6 0.000000462 -0.000000628 -0.000001066 16 6 0.000000173 -0.000000377 0.000001480 17 6 -0.000000853 0.000001129 0.000001387 18 6 0.000000489 -0.000000608 -0.000001867 19 6 0.000000046 -0.000000173 0.000001856 20 6 -0.000001020 0.000001333 0.000002051 21 6 0.000000716 -0.000001083 0.000002998 22 6 0.000001203 -0.000001631 -0.000001983 23 6 -0.000000359 0.000000700 0.000002118 24 6 0.000000184 -0.000000255 -0.000002212 25 6 -0.000000376 0.000000432 0.000003795 26 6 0.000000610 -0.000000781 -0.000002769 27 6 -0.000000417 0.000000578 -0.000001961 28 6 0.000000269 -0.000000491 -0.000002835 29 6 -0.000000924 0.000000958 -0.000002230 30 6 -0.000000365 0.000000483 -0.000002809 31 6 -0.000000267 0.000000982 -0.000003249 32 1 0.000000590 -0.000000720 -0.000000594 33 1 0.000000530 -0.000000822 0.000000905 34 1 0.000000918 -0.000001349 0.000001072 35 1 -0.000000703 0.000001112 -0.000001333 36 1 -0.000000582 0.000000841 -0.000000879 37 1 -0.000000234 0.000000377 -0.000002087 38 1 -0.000000633 0.000000845 0.000001279 39 1 -0.000001135 0.000001599 0.000001372 40 1 0.000000459 -0.000000682 0.000002023 41 1 -0.000001455 0.000001997 0.000002270 42 1 0.000000982 -0.000001477 0.000003111 43 1 0.000001572 -0.000002119 -0.000002219 44 1 -0.000000580 0.000000708 0.000004229 45 1 0.000001086 -0.000001463 -0.000003063 46 1 -0.000000566 0.000000957 -0.000001418 47 1 0.000000640 -0.000000763 -0.000003549 48 1 -0.000001132 0.000001678 -0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000069 Search for a local minimum. Step number 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= -1.14D-11 DEPred=-1.02D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-6.56782845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 -0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 -0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00001 -0.00001 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.85307 -0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00001 0.00001 3.00614 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 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-0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.158893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633126 2.627141 2 9 0 -3.562617 -1.017873 1.751508 3 9 0 -6.953658 -0.906185 -1.480694 4 8 0 -0.769906 0.275545 -1.203637 5 7 0 -2.138740 1.986182 0.763981 6 7 0 1.556312 -1.068444 0.257639 7 7 0 -1.855250 2.696682 -0.349381 8 7 0 -3.726372 3.486139 0.631522 9 7 0 8.613564 0.928118 -1.745825 10 6 0 -1.497814 -0.216168 -0.101792 11 6 0 -0.873094 -1.582565 0.305075 12 6 0 -1.381771 0.793731 1.068033 13 6 0 -2.971744 -0.418646 -0.466322 14 6 0 -0.802280 -2.536254 -0.888860 15 6 0 0.489297 -1.406003 0.914286 16 6 0 -3.934334 -0.803302 0.467794 17 6 0 -3.417792 -0.208311 -1.772192 18 6 0 2.655889 -0.964239 1.077974 19 6 0 -5.274497 -0.973791 0.158923 20 6 0 -4.752360 -0.368223 -2.134177 21 6 0 -3.260865 2.458888 1.325288 22 6 0 2.411827 -1.233735 2.402344 23 6 0 -5.660374 -0.748570 -1.155941 24 6 0 3.943020 -0.572127 0.491626 25 6 0 -2.836136 3.584630 -0.383388 26 6 0 5.139558 -0.645170 1.221749 27 6 0 3.982837 -0.109104 -0.832821 28 6 0 6.342452 -0.258864 0.652489 29 6 0 5.180351 0.278362 -1.413923 30 6 0 6.367809 0.206446 -0.671246 31 6 0 7.605529 0.604017 -1.263508 32 1 0 -1.531105 -2.008899 1.069155 33 1 0 -0.331250 1.063732 1.198436 34 1 0 -1.765291 0.383521 2.000831 35 1 0 -0.133753 -2.135255 -1.652102 36 1 0 -1.794010 -2.674824 -1.327429 37 1 0 -0.424515 -3.511296 -0.570381 38 1 0 -0.985364 1.225211 -1.278110 39 1 0 -2.686367 0.082940 -2.517843 40 1 0 -5.988727 -1.269214 0.918755 41 1 0 -5.088824 -0.202992 -3.151950 42 1 0 -3.686944 2.036016 2.224008 43 1 0 3.095120 -1.209385 3.239905 44 1 0 -2.900643 4.328059 -1.165805 45 1 0 5.137222 -1.017748 2.241074 46 1 0 3.057359 -0.055708 -1.396070 47 1 0 7.264112 -0.319700 1.222195 48 1 0 5.203983 0.638319 -2.437559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454821 0.000000 3 F 8.770991 4.686017 0.000000 4 O 4.545751 4.266736 6.301748 0.000000 5 N 4.998361 3.467994 6.048784 2.944742 0.000000 6 N 2.562173 5.332695 8.687216 3.058255 4.820844 7 N 5.869891 4.596385 6.344626 2.787406 1.350834 8 N 7.094549 4.644062 5.845455 4.734598 2.188148 9 N 9.345254 12.817082 15.677160 9.421748 11.091919 10 C 3.815820 2.888055 5.669544 1.409145 2.451672 11 C 2.840293 3.105572 6.373360 2.395711 3.814238 12 C 3.593763 2.916356 6.358588 2.409020 1.444781 13 C 4.998346 2.372124 4.137907 2.423556 2.826790 14 C 3.952732 4.110533 6.391153 2.829549 4.997043 15 C 1.749197 4.155669 7.834750 2.983084 4.293727 16 C 5.234941 1.353564 3.594927 3.737806 3.330632 17 C 6.233202 3.618401 3.615846 2.751122 3.589422 18 C 2.536747 6.255105 9.944523 4.298707 5.638443 19 C 6.554626 2.338548 2.347869 4.869163 4.354367 20 C 7.394291 4.115347 2.358422 4.140082 4.557801 21 C 5.883948 3.515762 5.730093 4.167412 1.340777 22 C 1.712541 6.013664 10.143844 5.040282 5.810315 23 C 7.505854 3.595327 1.342717 4.996775 4.854573 24 C 3.975753 7.623685 11.078773 5.079777 6.603554 25 C 7.016627 5.125289 6.190758 3.986498 2.087547 26 C 4.702805 8.726248 12.394240 6.453834 7.752882 27 C 4.966827 8.027359 10.984625 4.782680 6.664361 28 C 6.077176 9.994715 13.481693 7.369969 8.774012 29 C 6.285539 9.388273 12.191874 5.953973 7.824897 30 C 6.759531 10.294758 13.392334 7.157876 8.808445 31 C 8.184086 11.681110 14.638914 8.382088 10.048476 32 H 2.797448 2.361097 6.092765 3.311146 4.052534 33 H 3.241742 3.883387 7.410437 2.565854 2.075255 34 H 3.293186 2.292694 6.379930 3.357240 2.058588 35 H 4.400679 4.958852 6.931890 2.533331 5.181088 36 H 4.822413 3.918330 5.456514 3.125506 5.120334 37 H 3.893443 4.632063 7.088369 3.854927 5.911121 38 H 5.145239 4.566425 6.340695 0.976645 2.465662 39 H 6.426917 4.495215 4.501535 2.331750 3.833092 40 H 6.972802 2.577336 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762139 5.369357 42 H 5.780658 3.092725 5.749155 4.832920 2.128638 43 H 2.449418 6.824768 11.106481 6.073591 6.613255 44 H 7.958348 6.126003 6.627473 4.578684 3.128731 45 H 4.435367 8.713602 12.651220 6.959368 8.009059 46 H 4.893289 7.393043 10.047433 3.846390 5.986199 47 H 6.780830 10.862121 14.484286 8.413348 9.692300 48 H 7.109436 9.856192 12.292653 6.110771 8.122941 6 7 8 9 10 6 N 0.000000 7 N 5.116972 0.000000 8 N 6.985039 2.255330 0.000000 9 N 7.602955 10.708592 12.824558 0.000000 10 C 3.191121 2.945124 4.383070 10.307870 0.000000 11 C 2.483664 4.439020 5.825764 10.025288 1.556553 12 C 3.571661 2.419602 3.596771 10.384728 1.549791 13 C 4.631377 3.311420 4.125782 11.733298 1.531780 14 C 3.005310 5.365017 6.865209 10.069478 2.546771 15 C 1.297557 4.891399 6.464123 8.861604 2.529176 16 C 5.501060 4.152139 4.297600 12.858758 2.570172 17 C 5.440750 3.592341 4.418374 12.084936 2.544919 18 C 1.375819 5.982480 7.793487 6.859209 4.382317 19 C 6.832179 5.042023 4.744578 14.146504 3.860739 20 C 6.783099 4.579562 4.853643 13.434256 3.840023 21 C 6.065241 2.199277 1.324105 12.360302 3.507254 22 C 2.314948 6.420912 7.942954 7.768041 4.753044 23 C 7.360781 5.196083 4.986798 14.384177 4.326846 24 C 2.448970 6.709124 8.678057 5.391744 5.484663 25 C 6.430833 1.323535 1.353611 11.832537 4.039365 26 C 3.734745 7.909726 9.799021 4.832230 6.781630 27 C 2.827978 6.495338 8.631453 4.832498 5.530226 28 C 4.870161 8.771620 10.742752 3.509813 7.876582 29 C 4.212085 7.515398 9.685216 3.509885 6.823792 30 C 5.063464 8.597882 10.693273 2.592093 7.897525 31 C 6.457866 9.732482 11.845242 1.163531 9.213747 32 H 3.327937 4.925425 5.933479 10.929982 2.141521 33 H 2.999027 2.717506 4.209074 9.417896 2.165550 34 H 4.022433 3.298834 3.917536 11.047835 2.202770 35 H 2.764329 5.292282 7.051377 9.268688 2.819045 36 H 4.039500 5.460166 6.747517 11.021517 2.763134 37 H 3.252202 6.374546 7.830129 10.137896 3.497058 38 H 3.752266 1.945371 4.033810 9.614907 1.929741 39 H 5.198972 3.496374 4.752039 11.357762 2.709137 40 H 7.576609 5.867039 5.273911 15.005171 4.724270 41 H 7.518786 5.168994 5.457163 13.820710 4.711580 42 H 6.402813 3.227060 2.154164 12.972645 3.908193 43 H 3.358825 7.255791 8.682417 7.738194 5.766148 44 H 7.142331 2.102566 2.149661 12.019692 4.873402 45 H 4.093837 8.330793 10.071691 5.636197 7.082037 46 H 2.452249 5.727559 7.916743 5.653464 4.738195 47 H 5.836948 9.732994 11.645774 3.491019 8.861998 48 H 4.845889 7.643959 9.863092 3.491092 7.148429 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891948 3.854836 2.489371 0.000000 16 C 3.163055 3.070241 1.395390 3.827975 4.486771 17 C 3.560773 3.635430 1.395885 3.611163 4.890498 18 C 3.665163 4.403777 5.861125 4.277687 2.217222 19 C 4.445708 4.370805 2.449854 4.851790 5.829125 20 C 4.740599 4.792198 2.440261 4.674859 6.151835 21 C 4.803710 2.523871 3.402008 5.991539 5.400928 22 C 3.912917 4.503597 6.154385 4.781115 2.437235 23 C 5.074266 5.062727 2.795202 5.183457 6.522002 24 C 4.924504 5.527315 6.982491 5.318027 3.578016 25 C 5.570227 3.465678 4.006431 6.469722 6.135869 26 C 6.153941 6.679955 8.288192 6.583032 4.722111 27 C 5.200573 5.762584 6.971108 5.365776 4.115720 28 C 7.344181 7.806680 9.382512 7.655682 5.970251 29 C 6.562180 7.034711 8.236530 6.632469 5.501239 30 C 7.522263 7.964043 9.362691 7.679840 6.298477 31 C 8.895428 9.286745 10.656456 8.982924 7.708679 32 H 1.094787 2.806606 2.638567 2.154788 2.114117 33 H 2.845096 1.092474 3.455585 4.187908 2.617944 34 H 2.745378 1.088793 2.861092 4.219335 3.076710 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733412 38 H 3.225320 2.418203 2.703141 3.785982 3.728876 39 H 3.745762 3.881456 2.131142 3.614353 4.907270 40 H 5.161831 5.049958 3.426965 5.636674 6.479469 41 H 5.623755 5.704731 3.426533 5.379604 7.006920 42 H 4.969324 2.862407 3.711436 6.238340 5.568111 43 H 4.949668 5.363959 7.153198 5.830696 3.498211 44 H 6.419496 4.448425 4.798494 7.183218 6.978391 45 H 6.339638 6.866931 8.569962 6.883316 4.849157 46 H 4.546828 5.147739 6.111157 4.615971 3.708906 47 H 8.285533 8.718646 10.374663 8.627650 6.868259 48 H 7.027463 7.462271 8.476171 6.967897 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620367 6.751628 0.000000 19 C 1.385823 2.786130 7.983469 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439584 4.090594 6.840098 4.147096 4.710096 22 C 6.648422 7.243114 1.373371 8.011247 8.523772 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602662 4.080871 7.279432 5.197972 4.728871 26 C 9.106535 9.076495 2.508204 10.473306 10.449353 27 C 8.053267 7.460668 2.478545 9.350373 8.835402 28 C 10.292855 10.057038 3.777478 11.649388 11.439944 29 C 9.369543 8.619355 3.758526 10.646388 9.979759 30 C 10.413988 9.856069 4.267156 11.731386 11.230697 31 C 11.753569 11.064910 5.695692 13.054036 12.426614 32 H 2.755106 3.856807 4.315358 3.989105 4.830076 33 H 4.123332 4.468720 3.612503 5.446813 5.718654 34 H 2.909210 4.161338 4.713274 4.189207 5.156161 35 H 4.551096 3.809521 4.075131 5.572797 4.968534 36 H 3.362500 2.986331 5.339819 4.149283 3.837068 37 H 4.553006 4.616683 4.323594 5.522059 5.572666 38 H 3.982395 2.866323 4.858348 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154291 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347718 4.591194 7.109603 3.980433 5.090113 43 H 7.567214 8.278967 2.219677 8.921797 9.548364 44 H 5.483432 4.605844 7.994874 5.958163 5.140201 45 H 9.245736 9.484185 2.740926 10.617965 10.833676 46 H 7.274383 6.487860 2.665989 8.525298 7.850743 47 H 11.234242 11.094225 4.655314 12.600599 12.476505 48 H 9.696813 8.688757 4.628169 10.915089 10.011690 21 22 23 24 25 21 C 0.000000 22 C 6.853827 0.000000 23 C 4.711892 8.834999 0.000000 24 C 7.859899 2.536359 9.745296 0.000000 25 C 2.089800 7.649710 5.229703 8.000078 0.000000 26 C 8.956171 3.029972 11.059053 1.403609 9.169480 27 C 7.982684 3.768177 9.669791 1.403615 7.768144 28 C 10.003127 4.411597 12.148172 2.425137 10.004598 29 C 9.138496 4.951268 10.892313 2.425992 8.732553 30 C 10.088162 5.212568 12.075768 2.799652 9.808547 31 C 11.323468 6.617428 13.335114 4.228213 10.894358 32 H 4.797791 4.233791 4.856990 5.688928 5.924573 33 H 3.247337 3.775211 6.101401 4.630875 3.889929 34 H 2.645798 4.497226 5.139895 5.981285 4.132592 35 H 6.304746 4.871472 5.719495 4.864053 6.452100 36 H 5.961843 5.803189 4.323036 6.375249 6.415451 37 H 6.876157 4.697788 5.948929 5.370469 7.496869 38 H 3.671178 5.579701 5.076067 5.536367 3.129336 39 H 4.554650 7.206486 3.375042 7.309910 4.103677 40 H 4.637375 8.530627 2.164082 9.965338 5.932471 41 H 5.520208 9.390014 2.146713 9.746081 5.204385 42 H 1.080769 6.922289 4.803375 8.247418 3.149698 43 H 7.584229 1.081200 9.807880 2.945856 8.443378 44 H 3.135141 8.478654 5.778268 8.578731 1.081214 45 H 9.135290 2.738692 11.322555 2.164547 9.573094 46 H 7.324543 4.028946 8.748519 2.148134 7.000776 47 H 10.886061 5.076700 13.148453 3.409854 10.946995 48 H 9.440718 5.892825 11.027251 3.411061 8.805900 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411176 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451729 2.451563 1.428562 32 H 6.810345 6.134354 8.076456 7.512715 8.386274 33 H 5.731547 4.910488 6.825366 6.149713 7.007713 34 H 7.024394 6.427538 8.244161 7.740384 8.562632 35 H 6.187663 4.660775 7.125532 5.841402 6.979680 36 H 7.661082 6.340309 8.715444 7.574332 8.680298 37 H 6.510401 5.573916 7.606943 6.818181 7.743865 38 H 6.874758 5.163497 7.721825 6.239472 7.448175 39 H 8.704010 6.881458 9.575354 7.946199 9.241389 40 H 11.149887 10.190484 12.375367 11.514543 12.545504 41 H 11.133039 9.363878 12.047861 10.426332 11.729278 42 H 9.279031 8.530609 10.407927 9.744373 10.622047 43 H 2.927630 4.311120 4.259504 5.312221 5.292653 44 H 9.750808 8.196438 10.477637 9.042349 10.155613 45 H 1.085285 3.406915 2.133563 3.878243 3.390370 46 H 3.396468 1.084717 3.876817 2.149190 3.398996 47 H 2.149339 3.877397 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085339 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322558 3.301125 0.000000 34 H 9.925563 2.578088 1.778482 0.000000 35 H 8.218947 3.061666 4.289298 4.727586 0.000000 36 H 9.955211 2.501238 4.743043 4.520135 1.775669 37 H 9.049742 2.483911 4.905944 4.855760 1.774303 38 H 8.613335 4.033232 2.566558 3.473929 3.486810 39 H 10.381136 4.310102 4.507688 4.621379 3.490807 40 H 13.895146 4.521078 6.126002 4.662600 6.452911 41 H 12.859396 5.808303 6.570004 6.159628 5.525931 42 H 11.905181 4.726803 3.641128 2.544268 6.711848 43 H 6.626685 5.172363 4.590716 5.262723 5.934188 44 H 11.147093 6.857676 4.779879 5.184206 7.047453 45 H 4.583096 6.842687 5.943386 7.047407 6.647466 46 H 4.597680 5.562939 4.412173 5.915218 3.817494 47 H 2.673675 8.957269 7.720361 9.090154 8.141635 48 H 2.673387 8.041531 6.636282 8.266499 6.066389 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133473 4.671949 2.394813 0.000000 40 H 4.961526 6.181012 6.006831 4.954202 0.000000 41 H 4.504956 6.274165 4.731746 2.501129 4.303173 42 H 6.195799 7.016033 4.496751 5.225018 4.233963 43 H 6.849208 5.674937 6.556682 8.261196 9.375905 44 H 7.091624 8.242646 3.648092 4.460376 6.723922 45 H 7.970075 6.712301 7.409560 9.223196 11.207074 46 H 5.513643 4.974564 4.242437 5.853886 9.416086 47 H 9.700349 8.515551 8.757404 10.637764 13.290275 48 H 7.821842 7.237793 6.324301 7.910279 11.839776 41 42 43 44 45 41 H 0.000000 42 H 5.989937 0.000000 43 H 10.432908 7.586901 0.000000 44 H 5.409559 4.166841 9.274845 0.000000 45 H 11.589674 9.337648 2.281352 10.236784 0.000000 46 H 8.334572 7.935105 4.777516 7.400555 4.298857 47 H 13.105029 11.246273 4.716268 11.429193 2.459481 48 H 10.351813 10.135697 6.332055 8.995360 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307637 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865695 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1929990785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1387394522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3668 242. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001433 -0.000001785 -0.000001345 2 9 0.000000985 -0.000001160 0.000000961 3 9 -0.000000622 0.000000892 0.000002678 4 8 -0.000000563 0.000000959 0.000000770 5 7 0.000000281 -0.000000496 0.000002065 6 7 0.000000092 -0.000000156 -0.000001556 7 7 -0.000000051 0.000000320 0.000002547 8 7 0.000000101 -0.000000627 0.000004228 9 7 -0.000000768 0.000001219 -0.000003373 10 6 -0.000000161 0.000000056 0.000000421 11 6 0.000000058 -0.000000112 -0.000000503 12 6 0.000000356 -0.000000963 0.000001117 13 6 -0.000000300 0.000000302 0.000001455 14 6 -0.000000320 0.000000634 -0.000001320 15 6 0.000000436 -0.000000575 -0.000001241 16 6 0.000000357 -0.000000322 0.000001111 17 6 -0.000000742 0.000001092 0.000001628 18 6 0.000000577 -0.000000756 -0.000001778 19 6 0.000000135 -0.000000170 0.000001825 20 6 -0.000000912 0.000001347 0.000001921 21 6 0.000000448 -0.000000700 0.000003398 22 6 0.000001077 -0.000001493 -0.000001855 23 6 -0.000000738 0.000000644 0.000002270 24 6 0.000000291 -0.000000355 -0.000002154 25 6 0.000000110 -0.000000100 0.000003604 26 6 0.000000493 -0.000000747 -0.000002845 27 6 -0.000000333 0.000000531 -0.000001722 28 6 0.000000398 -0.000000252 -0.000003372 29 6 -0.000000381 0.000000989 -0.000002233 30 6 -0.000000332 0.000000447 -0.000002703 31 6 -0.000000780 0.000000845 -0.000003062 32 1 0.000000442 -0.000000748 -0.000000553 33 1 0.000000598 -0.000000783 0.000000841 34 1 0.000000970 -0.000001329 0.000001151 35 1 -0.000000784 0.000001008 -0.000001278 36 1 -0.000000585 0.000000830 -0.000000907 37 1 -0.000000198 0.000000316 -0.000002061 38 1 -0.000000550 0.000000777 0.000001293 39 1 -0.000001204 0.000001623 0.000001278 40 1 0.000000440 -0.000000670 0.000001937 41 1 -0.000001454 0.000002002 0.000002261 42 1 0.000001074 -0.000001569 0.000003062 43 1 0.000001461 -0.000002096 -0.000002193 44 1 -0.000000576 0.000000728 0.000004204 45 1 0.000001050 -0.000001390 -0.000003000 46 1 -0.000000729 0.000000907 -0.000001456 47 1 0.000000524 -0.000000711 -0.000003606 48 1 -0.000001104 0.000001593 -0.000001909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000087 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -2.68D-11 DEPred=-2.16D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-8.75018973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.561632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633120 2.627134 2 9 0 -3.562613 -1.017891 1.751498 3 9 0 -6.953654 -0.906173 -1.480703 4 8 0 -0.769903 0.275562 -1.203626 5 7 0 -2.138746 1.986175 0.764002 6 7 0 1.556315 -1.068448 0.257632 7 7 0 -1.855257 2.696684 -0.349355 8 7 0 -3.726389 3.486121 0.631549 9 7 0 8.613572 0.928089 -1.745834 10 6 0 -1.497813 -0.216163 -0.101790 11 6 0 -0.873093 -1.582563 0.305066 12 6 0 -1.381773 0.793724 1.068046 13 6 0 -2.971743 -0.418638 -0.466324 14 6 0 -0.802278 -2.536242 -0.888877 15 6 0 0.489297 -1.406005 0.914277 16 6 0 -3.934332 -0.803307 0.467787 17 6 0 -3.417790 -0.208288 -1.772192 18 6 0 2.655889 -0.964236 1.077971 19 6 0 -5.274495 -0.973795 0.158913 20 6 0 -4.752357 -0.368199 -2.134179 21 6 0 -3.260876 2.458870 1.325310 22 6 0 2.411823 -1.233726 2.402341 23 6 0 -5.660372 -0.748559 -1.155949 24 6 0 3.943022 -0.572129 0.491623 25 6 0 -2.836150 3.584624 -0.383359 26 6 0 5.139549 -0.645100 1.221771 27 6 0 3.982852 -0.109181 -0.832849 28 6 0 6.342445 -0.258801 0.652509 29 6 0 5.180368 0.278278 -1.413954 30 6 0 6.367814 0.206431 -0.671253 31 6 0 7.605536 0.603995 -1.263517 32 1 0 -1.531105 -2.008905 1.069142 33 1 0 -0.331254 1.063727 1.198449 34 1 0 -1.765291 0.383506 2.000841 35 1 0 -0.133751 -2.135237 -1.652116 36 1 0 -1.794007 -2.674810 -1.327448 37 1 0 -0.424512 -3.511286 -0.570407 38 1 0 -0.985362 1.225229 -1.278091 39 1 0 -2.686365 0.082973 -2.517839 40 1 0 -5.988725 -1.269228 0.918741 41 1 0 -5.088820 -0.202956 -3.151950 42 1 0 -3.686953 2.035988 2.224027 43 1 0 3.095112 -1.209374 3.239905 44 1 0 -2.900661 4.328057 -1.165772 45 1 0 5.137204 -1.017613 2.241120 46 1 0 3.057382 -0.055838 -1.396117 47 1 0 7.264095 -0.319580 1.222235 48 1 0 5.204010 0.638175 -2.437611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770987 4.686018 0.000000 4 O 4.545739 4.266733 6.301750 0.000000 5 N 4.998342 3.467991 6.048779 2.944739 0.000000 6 N 2.562173 5.332693 8.687216 3.058256 4.820851 7 N 5.869873 4.596381 6.344618 2.787401 1.350834 8 N 7.094531 4.644054 5.845433 4.734592 2.188148 9 N 9.345255 12.817085 15.677160 9.421751 11.091942 10 C 3.815811 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395711 3.814236 12 C 3.593746 2.916353 6.358587 2.409018 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826785 14 C 3.952739 4.110526 6.391151 2.829551 4.997041 15 C 1.749197 4.155665 7.834749 2.983080 4.293726 16 C 5.234935 1.353564 3.594927 3.737805 3.330628 17 C 6.233198 3.618400 3.615847 2.751124 3.589416 18 C 2.536747 6.255101 9.944522 4.298702 5.638442 19 C 6.554621 2.338549 2.347869 4.869163 4.354363 20 C 7.394287 4.115346 2.358422 4.140084 4.557795 21 C 5.883930 3.515757 5.730082 4.167409 1.340777 22 C 1.712540 6.013656 10.143839 5.040270 5.810300 23 C 7.505850 3.595327 1.342716 4.996778 4.854569 24 C 3.975753 7.623683 11.078773 5.079774 6.603560 25 C 7.016609 5.125281 6.190740 3.986491 2.087546 26 C 4.702805 8.726237 12.394236 6.453820 7.752854 27 C 4.966829 8.027369 10.984630 4.782696 6.664414 28 C 6.077176 9.994707 13.481689 7.369957 8.773992 29 C 6.285542 9.388283 12.191877 5.953987 7.824949 30 C 6.759533 10.294759 13.392334 7.157877 8.808462 31 C 8.184087 11.681112 14.638913 8.382089 10.048496 32 H 2.797450 2.361090 6.092764 3.311147 4.052531 33 H 3.241725 3.883385 7.410435 2.565849 2.075255 34 H 3.293167 2.292695 6.379932 3.357239 2.058589 35 H 4.400684 4.958845 6.931887 2.533335 5.181088 36 H 4.822419 3.918323 5.456512 3.125511 5.120331 37 H 3.893455 4.632056 7.088367 3.854930 5.911119 38 H 5.145225 4.566423 6.340697 0.976644 2.465660 39 H 6.426914 4.495215 4.501535 2.331754 3.833086 40 H 6.972798 2.577338 2.611558 5.841825 5.044198 41 H 8.346996 5.199734 2.600997 4.762142 5.369350 42 H 5.780639 3.092721 5.749145 4.832916 2.128637 43 H 2.449416 6.824759 11.106475 6.073578 6.613237 44 H 7.958330 6.125994 6.627450 4.578676 3.128730 45 H 4.435366 8.713584 12.651215 6.959345 8.008999 46 H 4.893292 7.393061 10.047441 3.846425 5.986290 47 H 6.780829 10.862107 14.484280 8.413330 9.692260 48 H 7.109438 9.856209 12.292659 6.110797 8.123022 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985046 2.255330 0.000000 9 N 7.602955 10.708617 12.824591 0.000000 10 C 3.191124 2.945120 4.383063 10.307876 0.000000 11 C 2.483664 4.439017 5.825758 10.025287 1.556553 12 C 3.571669 2.419601 3.596770 10.384744 1.549791 13 C 4.631379 3.311413 4.125767 11.733301 1.531780 14 C 3.005306 5.365014 6.865201 10.069469 2.546772 15 C 1.297557 4.891396 6.464120 8.861604 2.529175 16 C 5.501061 4.152133 4.297586 12.858762 2.570171 17 C 5.440752 3.592331 4.418355 12.084938 2.544919 18 C 1.375819 5.982478 7.793488 6.859210 4.382316 19 C 6.832179 5.042017 4.744561 14.146506 3.860738 20 C 6.783101 4.579552 4.853621 13.434256 3.840023 21 C 6.065248 2.199277 1.324105 12.360329 3.507250 22 C 2.314948 6.420897 7.942940 7.768043 4.753036 23 C 7.360782 5.196075 4.986778 14.384179 4.326845 24 C 2.448970 6.709130 8.678066 5.391745 5.484664 25 C 6.430840 1.323535 1.353612 11.832568 4.039357 26 C 3.734749 7.909695 9.798990 4.832229 6.781621 27 C 2.827972 6.495396 8.631515 4.832498 5.530243 28 C 4.870164 8.771598 10.742732 3.509812 7.876575 29 C 4.212081 7.515456 9.685280 3.509885 6.823807 30 C 5.063464 8.597900 10.693297 2.592093 7.897529 31 C 6.457866 9.732504 11.845271 1.163531 9.213752 32 H 3.327937 4.925421 5.933470 10.929982 2.141521 33 H 2.999037 2.717505 4.209075 9.417915 2.165548 34 H 4.022439 3.298834 3.917536 11.047848 2.202771 35 H 2.764326 5.292280 7.051371 9.268679 2.819046 36 H 4.039497 5.460162 6.747506 11.021508 2.763135 37 H 3.252197 6.374542 7.830121 10.137882 3.497058 38 H 3.752269 1.945366 4.033805 9.614916 1.929741 39 H 5.198976 3.496363 4.752022 11.357764 2.709139 40 H 7.576609 5.867034 5.273897 15.005174 4.724269 41 H 7.518787 5.168983 5.457140 13.820709 4.711580 42 H 6.402819 3.227060 2.154165 12.972669 3.908188 43 H 3.358826 7.255772 8.682400 7.738200 5.766139 44 H 7.142337 2.102566 2.149662 12.019726 4.873394 45 H 4.093846 8.330731 10.071625 5.636195 7.082020 46 H 2.452237 5.727662 7.916846 5.653465 4.738226 47 H 5.836953 9.732951 11.645730 3.491017 8.861985 48 H 4.845882 7.644051 9.863192 3.491092 7.148453 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486769 17 C 3.560774 3.635428 1.395885 3.611165 4.890498 18 C 3.665164 4.403776 5.861123 4.277688 2.217222 19 C 4.445705 4.370803 2.449854 4.851786 5.829123 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803706 2.523870 3.402000 5.991534 5.400926 22 C 3.912917 4.503583 6.154379 4.781120 2.437235 23 C 5.074265 5.062726 2.795203 5.183456 6.522001 24 C 4.924504 5.527320 6.982492 5.318025 3.578016 25 C 5.570220 3.465677 4.006417 6.469714 6.135865 26 C 6.153946 6.679932 8.288185 6.583051 4.722115 27 C 5.200568 5.762625 6.971119 5.365747 4.115717 28 C 7.344185 7.806665 9.382506 7.655696 5.970254 29 C 6.562175 7.034750 8.236541 6.632442 5.501237 30 C 7.522262 7.964055 9.362693 7.679833 6.298477 31 C 8.895428 9.286760 10.656459 8.982916 7.708679 32 H 1.094787 2.806604 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455583 4.187908 2.617944 34 H 2.745377 1.088794 2.861094 4.219336 3.076709 35 H 2.163940 4.187559 3.522359 1.090994 2.739771 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728872 39 H 3.745766 3.881456 2.131143 3.614359 4.907271 40 H 5.161828 5.049957 3.426965 5.636669 6.479468 41 H 5.623756 5.704729 3.426533 5.379607 7.006920 42 H 4.969319 2.862405 3.711428 6.238334 5.568108 43 H 4.949667 5.363942 7.153190 5.830701 3.498211 44 H 6.419488 4.448424 4.798478 7.183209 6.978387 45 H 6.339649 6.866885 8.569950 6.883354 4.849165 46 H 4.546817 5.147810 6.111177 4.615915 3.708899 47 H 8.285539 8.718616 10.374653 8.627674 6.868263 48 H 7.027456 7.462330 8.476187 6.967855 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620365 6.751626 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439577 4.090584 6.840098 4.147087 4.710085 22 C 6.648416 7.243108 1.373371 8.011242 8.523768 23 C 2.370386 2.387640 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602650 4.080851 7.279431 5.197958 4.728850 26 C 9.106527 9.076490 2.508205 10.473300 10.449348 27 C 8.053277 7.460676 2.478545 9.350381 8.835408 28 C 10.292849 10.057032 3.777479 11.649383 11.439940 29 C 9.369553 8.619362 3.758526 10.646396 9.979763 30 C 10.413990 9.856069 4.267157 11.731388 11.230697 31 C 11.753572 11.064911 5.695692 13.054038 12.426613 32 H 2.755103 3.856809 4.315360 3.989102 4.830077 33 H 4.123331 4.468717 3.612503 5.446812 5.718652 34 H 2.909212 4.161339 4.713272 4.189209 5.156162 35 H 4.551092 3.809522 4.075133 5.572793 4.968534 36 H 3.362496 2.986335 5.339820 4.149278 3.837070 37 H 4.553002 4.616686 4.323596 5.522056 5.572668 38 H 3.982395 2.866324 4.858343 5.029646 4.178774 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347711 4.591186 7.109602 3.980424 5.090104 43 H 7.567207 8.278960 2.219678 8.921790 9.548358 44 H 5.483419 4.605822 7.994874 5.958146 5.140176 45 H 9.245724 9.484176 2.740928 10.617956 10.833670 46 H 7.274401 6.487875 2.665988 8.525311 7.850753 47 H 11.234231 11.094216 4.655315 12.600591 12.476498 48 H 9.696829 8.688769 4.628170 10.915101 10.011698 21 22 23 24 25 21 C 0.000000 22 C 6.853814 0.000000 23 C 4.711882 8.834995 0.000000 24 C 7.859906 2.536360 9.745296 0.000000 25 C 2.089800 7.649695 5.229684 8.000086 0.000000 26 C 8.956142 3.029970 11.059048 1.403609 9.169449 27 C 7.982740 3.768181 9.669797 1.403615 7.768207 28 C 10.003107 4.411596 12.148168 2.425137 10.004576 29 C 9.138553 4.951273 10.892318 2.425993 8.732618 30 C 10.088182 5.212571 12.075769 2.799652 9.808569 31 C 11.323492 6.617430 13.335114 4.228214 10.894385 32 H 4.797785 4.233792 4.856989 5.688929 5.924565 33 H 3.247338 3.775197 6.101399 4.630881 3.889929 34 H 2.645799 4.497212 5.139897 5.981289 4.132591 35 H 6.304744 4.871477 5.719493 4.864052 6.452094 36 H 5.961837 5.803193 4.323035 6.375248 6.415441 37 H 6.876152 4.697798 5.948928 5.370466 7.496861 38 H 3.671176 5.579686 5.076069 5.536366 3.129330 39 H 4.554640 7.206482 3.375042 7.309911 4.103657 40 H 4.637367 8.530623 2.164082 9.965338 5.932459 41 H 5.520196 9.390009 2.146713 9.746081 5.204362 42 H 1.080769 6.922274 4.803365 8.247424 3.149698 43 H 7.584212 1.081200 9.807874 2.945859 8.443361 44 H 3.135141 8.478640 5.778247 8.578740 1.081214 45 H 9.135228 2.738686 11.322549 2.164548 9.573028 46 H 7.324636 4.028951 8.748530 2.148133 7.000883 47 H 10.886020 5.076698 13.148446 3.409854 10.946950 48 H 9.440804 5.892831 11.027260 3.411061 8.806003 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810351 6.134350 8.076461 7.512711 8.386275 33 H 5.731520 4.910539 6.825348 6.149760 7.007728 34 H 7.024372 6.427573 8.244146 7.740418 8.562642 35 H 6.187683 4.660743 7.125547 5.841372 6.979674 36 H 7.661100 6.340283 8.715457 7.574307 8.680292 37 H 6.510430 5.573873 7.606963 6.818141 7.743854 38 H 6.874734 5.163530 7.721807 6.239503 7.448181 39 H 8.704005 6.881466 9.575350 7.946206 9.241390 40 H 11.149881 10.190492 12.375362 11.514550 12.545505 41 H 11.133035 9.363881 12.047856 10.426334 11.729276 42 H 9.279002 8.530659 10.407907 9.744425 10.622065 43 H 2.927626 4.311130 4.259504 5.312231 5.292659 44 H 9.750776 8.196504 10.477615 9.042419 10.155638 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159931 48 H 3.878405 2.150587 3.413128 1.085338 2.158903 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322575 3.301125 0.000000 34 H 9.925575 2.578087 1.778482 0.000000 35 H 8.218939 3.061667 4.289300 4.727587 0.000000 36 H 9.955203 2.501238 4.743044 4.520135 1.775669 37 H 9.049730 2.483912 4.905945 4.855760 1.774302 38 H 8.613342 4.033232 2.566552 3.473929 3.486813 39 H 10.381137 4.310106 4.507686 4.621382 3.490812 40 H 13.895148 4.521075 6.126002 4.662602 6.452906 41 H 12.859394 5.808305 6.570000 6.159630 5.525932 42 H 11.905203 4.726796 3.641129 2.544267 6.711843 43 H 6.626691 5.172364 4.590699 5.262705 5.934194 44 H 11.147123 6.857668 4.779879 5.184206 7.047445 45 H 4.583094 6.842699 5.943330 7.047362 6.647506 46 H 4.597680 5.562929 4.412261 5.915278 3.817429 47 H 2.673674 8.957276 7.720326 9.090125 8.141660 48 H 2.673386 8.041524 6.636352 8.266551 6.066342 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821820 0.000000 39 H 3.133481 4.671956 2.394815 0.000000 40 H 4.961520 6.181007 6.006832 4.954202 0.000000 41 H 4.504960 6.274168 4.731747 2.501128 4.303173 42 H 6.195792 7.016027 4.496749 5.225011 4.233956 43 H 6.849212 5.674948 6.556664 8.261190 9.375899 44 H 7.091613 8.242638 3.648086 4.460353 6.723908 45 H 7.970111 6.712360 7.409521 9.223189 11.207064 46 H 5.513593 4.974486 4.242504 5.853901 9.416099 47 H 9.700372 8.515588 8.757374 10.637757 13.290266 48 H 7.821801 7.237730 6.324353 7.910291 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989928 0.000000 43 H 10.432902 7.586883 0.000000 44 H 5.409531 4.166842 9.274828 0.000000 45 H 11.589670 9.337586 2.281334 10.236717 0.000000 46 H 8.334579 7.935189 4.777528 7.400667 4.298856 47 H 13.105022 11.246232 4.716264 11.429146 2.459480 48 H 10.351817 10.135776 6.332067 8.995470 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1939369830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1396772839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2520 2076. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001091 -0.000001666 -0.000001403 2 9 0.000000668 -0.000001239 0.000001052 3 9 -0.000000765 0.000000876 0.000002649 4 8 -0.000000538 0.000000573 0.000000371 5 7 0.000000416 -0.000000521 0.000002565 6 7 0.000000195 -0.000000187 -0.000001238 7 7 -0.000000361 0.000000105 0.000002752 8 7 0.000000420 -0.000000315 0.000003880 9 7 -0.000000863 0.000001211 -0.000003372 10 6 0.000000022 0.000000013 0.000000742 11 6 0.000000246 -0.000000360 -0.000000726 12 6 0.000000664 -0.000000528 0.000001274 13 6 -0.000000142 0.000000197 0.000000825 14 6 -0.000000455 0.000000491 -0.000001180 15 6 0.000000491 -0.000000630 -0.000001039 16 6 0.000000174 -0.000000376 0.000001520 17 6 -0.000000810 0.000001132 0.000001410 18 6 0.000000428 -0.000000628 -0.000001862 19 6 0.000000072 -0.000000177 0.000001897 20 6 -0.000001037 0.000001339 0.000002034 21 6 0.000000714 -0.000001139 0.000002954 22 6 0.000001196 -0.000001645 -0.000001970 23 6 -0.000000301 0.000000712 0.000002124 24 6 0.000000189 -0.000000245 -0.000002201 25 6 -0.000000420 0.000000476 0.000003773 26 6 0.000000728 -0.000000772 -0.000002726 27 6 -0.000000419 0.000000619 -0.000002109 28 6 0.000000237 -0.000000484 -0.000002875 29 6 -0.000000869 0.000000948 -0.000002163 30 6 -0.000000265 0.000000521 -0.000002880 31 6 -0.000000436 0.000000925 -0.000003158 32 1 0.000000632 -0.000000712 -0.000000602 33 1 0.000000523 -0.000000823 0.000000919 34 1 0.000000909 -0.000001350 0.000001056 35 1 -0.000000683 0.000001131 -0.000001348 36 1 -0.000000571 0.000000845 -0.000000871 37 1 -0.000000241 0.000000392 -0.000002093 38 1 -0.000000648 0.000000858 0.000001278 39 1 -0.000001138 0.000001595 0.000001382 40 1 0.000000456 -0.000000686 0.000002033 41 1 -0.000001466 0.000002000 0.000002260 42 1 0.000000977 -0.000001450 0.000003096 43 1 0.000001594 -0.000002121 -0.000002226 44 1 -0.000000590 0.000000717 0.000004232 45 1 0.000001073 -0.000001464 -0.000003060 46 1 -0.000000558 0.000000943 -0.000001413 47 1 0.000000625 -0.000000762 -0.000003523 48 1 -0.000001164 0.000001661 -0.000002039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000080 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= -9.09D-13 DEPred=-2.56D-11 R= 3.55D-02 Trust test= 3.55D-02 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-6.67715396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 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0.00000 0.02247 D103 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 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 0.000028 0.000004 NO Predicted change in Energy=-1.402249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633121 2.627140 2 9 0 -3.562617 -1.017879 1.751505 3 9 0 -6.953656 -0.906184 -1.480699 4 8 0 -0.769906 0.275552 -1.203632 5 7 0 -2.138745 1.986181 0.763989 6 7 0 1.556314 -1.068443 0.257638 7 7 0 -1.855254 2.696685 -0.349371 8 7 0 -3.726381 3.486134 0.631532 9 7 0 8.613569 0.928103 -1.745830 10 6 0 -1.497814 -0.216165 -0.101791 11 6 0 -0.873093 -1.582563 0.305073 12 6 0 -1.381774 0.793730 1.068038 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802278 -2.536248 -0.888865 15 6 0 0.489298 -1.406001 0.914284 16 6 0 -3.934334 -0.803305 0.467791 17 6 0 -3.417791 -0.208304 -1.772192 18 6 0 2.655890 -0.964236 1.077974 19 6 0 -5.274497 -0.973794 0.158918 20 6 0 -4.752358 -0.368217 -2.134179 21 6 0 -3.260872 2.458882 1.325296 22 6 0 2.411826 -1.233731 2.402343 23 6 0 -5.660373 -0.748569 -1.155945 24 6 0 3.943022 -0.572128 0.491625 25 6 0 -2.836143 3.584631 -0.383376 26 6 0 5.139557 -0.645148 1.221756 27 6 0 3.982843 -0.109129 -0.832830 28 6 0 6.342451 -0.258846 0.652495 29 6 0 5.180358 0.278333 -1.413933 30 6 0 6.367812 0.206438 -0.671249 31 6 0 7.605533 0.604006 -1.263513 32 1 0 -1.531104 -2.008900 1.069152 33 1 0 -0.331254 1.063732 1.198442 34 1 0 -1.765294 0.383517 2.000835 35 1 0 -0.133751 -2.135245 -1.652106 36 1 0 -1.794008 -2.674819 -1.327434 37 1 0 -0.424511 -3.511290 -0.570390 38 1 0 -0.985365 1.225218 -1.278103 39 1 0 -2.686365 0.082951 -2.517842 40 1 0 -5.988727 -1.269222 0.918749 41 1 0 -5.088821 -0.202982 -3.151951 42 1 0 -3.686951 2.036006 2.224014 43 1 0 3.095119 -1.209380 3.239905 44 1 0 -2.900651 4.328062 -1.165791 45 1 0 5.137217 -1.017706 2.241089 46 1 0 3.057367 -0.055749 -1.396085 47 1 0 7.264108 -0.319664 1.222207 48 1 0 5.203993 0.638271 -2.437577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545747 4.266736 6.301748 0.000000 5 N 4.998355 3.467994 6.048783 2.944742 0.000000 6 N 2.562173 5.332696 8.687216 3.058257 4.820849 7 N 5.869885 4.596385 6.344625 2.787405 1.350834 8 N 7.094544 4.644060 5.845450 4.734597 2.188148 9 N 9.345254 12.817086 15.677161 9.421751 11.091932 10 C 3.815817 2.888055 5.669543 1.409145 2.451672 11 C 2.840293 3.105571 6.373360 2.395711 3.814238 12 C 3.593758 2.916356 6.358588 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826789 14 C 3.952735 4.110531 6.391152 2.829549 4.997043 15 C 1.749197 4.155670 7.834750 2.983083 4.293728 16 C 5.234940 1.353564 3.594928 3.737806 3.330631 17 C 6.233201 3.618401 3.615846 2.751122 3.589421 18 C 2.536747 6.255106 9.944523 4.298707 5.638446 19 C 6.554625 2.338548 2.347870 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140082 4.557800 21 C 5.883943 3.515761 5.730090 4.167411 1.340777 22 C 1.712541 6.013664 10.143843 5.040279 5.810313 23 C 7.505854 3.595326 1.342717 4.996776 4.854573 24 C 3.975753 7.623687 11.078774 5.079778 6.603560 25 C 7.016622 5.125289 6.190755 3.986497 2.087547 26 C 4.702805 8.726247 12.394240 6.453832 7.752878 27 C 4.966828 8.027365 10.984627 4.782687 6.664382 28 C 6.077177 9.994716 13.481692 7.369967 8.774011 29 C 6.285540 9.388279 12.191875 5.953980 7.824919 30 C 6.759532 10.294761 13.392335 7.157879 8.808456 31 C 8.184086 11.681114 14.638915 8.382091 10.048488 32 H 2.797449 2.361096 6.092766 3.311146 4.052534 33 H 3.241736 3.883387 7.410437 2.565853 2.075255 34 H 3.293181 2.292695 6.379931 3.357240 2.058589 35 H 4.400681 4.958850 6.931888 2.533331 5.181088 36 H 4.822415 3.918328 5.456512 3.125508 5.120333 37 H 3.893447 4.632062 7.088368 3.854928 5.911121 38 H 5.145235 4.566425 6.340695 0.976644 2.465662 39 H 6.426915 4.495215 4.501535 2.331750 3.833091 40 H 6.972802 2.577336 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762139 5.369355 42 H 5.780654 3.092724 5.749152 4.832919 2.128638 43 H 2.449417 6.824768 11.106481 6.073588 6.613252 44 H 7.958342 6.126002 6.627470 4.578683 3.128731 45 H 4.435367 8.713599 12.651219 6.959362 8.009044 46 H 4.893290 7.393051 10.047436 3.846403 5.986232 47 H 6.780830 10.862120 14.484285 8.413344 9.692292 48 H 7.109436 9.856200 12.292655 6.110782 8.122972 6 7 8 9 10 6 N 0.000000 7 N 5.116977 0.000000 8 N 6.985044 2.255330 0.000000 9 N 7.602955 10.708606 12.824575 0.000000 10 C 3.191123 2.945124 4.383068 10.307875 0.000000 11 C 2.483664 4.439020 5.825763 10.025288 1.556553 12 C 3.571666 2.419602 3.596771 10.384738 1.549791 13 C 4.631379 3.311420 4.125779 11.733300 1.531780 14 C 3.005308 5.365017 6.865208 10.069473 2.546771 15 C 1.297557 4.891399 6.464123 8.861604 2.529176 16 C 5.501061 4.152138 4.297597 12.858762 2.570172 17 C 5.440750 3.592340 4.418370 12.084938 2.544919 18 C 1.375819 5.982481 7.793490 6.859209 4.382318 19 C 6.832180 5.042023 4.744575 14.146506 3.860738 20 C 6.783100 4.579560 4.853638 13.434257 3.840023 21 C 6.065246 2.199277 1.324105 12.360317 3.507253 22 C 2.314948 6.420909 7.942952 7.768042 4.753043 23 C 7.360782 5.196082 4.986794 14.384179 4.326846 24 C 2.448970 6.709129 8.678064 5.391744 5.484665 25 C 6.430838 1.323535 1.353611 11.832553 4.039364 26 C 3.734746 7.909720 9.799015 4.832230 6.781629 27 C 2.827976 6.495361 8.631478 4.832498 5.530233 28 C 4.870161 8.771618 10.742751 3.509812 7.876581 29 C 4.212084 7.515421 9.685242 3.509885 6.823799 30 C 5.063464 8.597893 10.693286 2.592093 7.897528 31 C 6.457866 9.732495 11.845257 1.163531 9.213751 32 H 3.327937 4.925425 5.933478 10.929981 2.141522 33 H 2.999033 2.717506 4.209074 9.417907 2.165549 34 H 4.022437 3.298834 3.917536 11.047844 2.202770 35 H 2.764328 5.292282 7.051376 9.268684 2.819045 36 H 4.039499 5.460166 6.747515 11.021513 2.763134 37 H 3.252199 6.374546 7.830128 10.137887 3.497058 38 H 3.752268 1.945370 4.033809 9.614914 1.929741 39 H 5.198973 3.496372 4.752036 11.357763 2.709138 40 H 7.576610 5.867038 5.273909 15.005174 4.724270 41 H 7.518786 5.168993 5.457158 13.820710 4.711580 42 H 6.402818 3.227060 2.154164 12.972660 3.908192 43 H 3.358825 7.255787 8.682415 7.738196 5.766146 44 H 7.142335 2.102566 2.149661 12.019709 4.873402 45 H 4.093839 8.330777 10.071674 5.636197 7.082033 46 H 2.452245 5.727596 7.916780 5.653465 4.738207 47 H 5.836949 9.732985 11.645765 3.491019 8.861996 48 H 4.845886 7.643994 9.863130 3.491092 7.148439 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854836 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827974 4.486771 17 C 3.560773 3.635430 1.395885 3.611163 4.890498 18 C 3.665163 4.403779 5.861125 4.277687 2.217222 19 C 4.445708 4.370805 2.449854 4.851788 5.829125 20 C 4.740599 4.792197 2.440261 4.674858 6.151835 21 C 4.803709 2.523871 3.402006 5.991537 5.400928 22 C 3.912917 4.503595 6.154384 4.781116 2.437235 23 C 5.074266 5.062727 2.795202 5.183456 6.522002 24 C 4.924504 5.527320 6.982493 5.318025 3.578016 25 C 5.570226 3.465678 4.006429 6.469721 6.135869 26 C 6.153942 6.679951 8.288191 6.583037 4.722112 27 C 5.200572 5.762601 6.971113 5.365765 4.115719 28 C 7.344182 7.806680 9.382512 7.655685 5.970252 29 C 6.562178 7.034727 8.236535 6.632458 5.501239 30 C 7.522262 7.964051 9.362693 7.679836 6.298477 31 C 8.895428 9.286754 10.656459 8.982920 7.708679 32 H 1.094787 2.806606 2.638568 2.154788 2.114117 33 H 2.845097 1.092474 3.455585 4.187908 2.617945 34 H 2.745378 1.088793 2.861093 4.219336 3.076711 35 H 2.163939 4.187558 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418203 2.703141 3.785982 3.728875 39 H 3.745763 3.881456 2.131142 3.614354 4.907270 40 H 5.161830 5.049958 3.426965 5.636672 6.479470 41 H 5.623755 5.704730 3.426533 5.379604 7.006920 42 H 4.969324 2.862407 3.711433 6.238338 5.568111 43 H 4.949668 5.363956 7.153196 5.830697 3.498211 44 H 6.419495 4.448425 4.798492 7.183217 6.978391 45 H 6.339641 6.866920 8.569959 6.883327 4.849159 46 H 4.546824 5.147766 6.111165 4.615952 3.708903 47 H 8.285535 8.718640 10.374661 8.627656 6.868261 48 H 7.027460 7.462294 8.476177 6.967881 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751628 0.000000 19 C 1.385823 2.786130 7.983470 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439582 4.090591 6.840101 4.147094 4.710093 22 C 6.648421 7.243112 1.373371 8.011247 8.523771 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709656 1.467740 9.232262 9.085486 25 C 4.602661 4.080868 7.279434 5.197970 4.728868 26 C 9.106534 9.076494 2.508205 10.473306 10.449352 27 C 8.053272 7.460671 2.478545 9.350377 8.835405 28 C 10.292855 10.057037 3.777478 11.649388 11.439943 29 C 9.369548 8.619358 3.758526 10.646392 9.979761 30 C 10.413991 9.856070 4.267157 11.731388 11.230698 31 C 11.753572 11.064911 5.695692 13.054039 12.426614 32 H 2.755106 3.856808 4.315358 3.989105 4.830077 33 H 4.123332 4.468720 3.612506 5.446813 5.718654 34 H 2.909210 4.161338 4.713277 4.189207 5.156161 35 H 4.551094 3.809519 4.075131 5.572794 4.968532 36 H 3.362498 2.986331 5.339819 4.149281 3.837067 37 H 4.553005 4.616683 4.323593 5.522058 5.572666 38 H 3.982395 2.866323 4.858349 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347716 4.591192 7.109606 3.980430 5.090110 43 H 7.567214 8.278965 2.219677 8.921796 9.548363 44 H 5.483431 4.605841 7.994876 5.958161 5.140197 45 H 9.245734 9.484182 2.740927 10.617964 10.833674 46 H 7.274390 6.487866 2.665989 8.525303 7.850747 47 H 11.234240 11.094223 4.655314 12.600598 12.476504 48 H 9.696820 8.688762 4.628169 10.915094 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853826 0.000000 23 C 4.711890 8.834999 0.000000 24 C 7.859906 2.536360 9.745297 0.000000 25 C 2.089800 7.649707 5.229700 8.000084 0.000000 26 C 8.956167 3.029972 11.059052 1.403609 9.169474 27 C 7.982706 3.768179 9.669793 1.403615 7.768168 28 C 10.003126 4.411597 12.148172 2.425137 10.004596 29 C 9.138519 4.951270 10.892315 2.425992 8.732579 30 C 10.088174 5.212569 12.075769 2.799652 9.808560 31 C 11.323483 6.617429 13.335115 4.228213 10.894373 32 H 4.797790 4.233791 4.856990 5.688928 5.924572 33 H 3.247337 3.775209 6.101400 4.630881 3.889929 34 H 2.645798 4.497225 5.139895 5.981290 4.132591 35 H 6.304745 4.871473 5.719492 4.864051 6.452099 36 H 5.961841 5.803190 4.323034 6.375248 6.415450 37 H 6.876156 4.697790 5.948928 5.370465 7.496868 38 H 3.671178 5.579698 5.076067 5.536370 3.129336 39 H 4.554647 7.206485 3.375042 7.309910 4.103674 40 H 4.637373 8.530627 2.164082 9.965340 5.932470 41 H 5.520205 9.390013 2.146713 9.746081 5.204381 42 H 1.080769 6.922288 4.803371 8.247425 3.149698 43 H 7.584227 1.081200 9.807879 2.945857 8.443375 44 H 3.135141 8.478651 5.778265 8.578737 1.081214 45 H 9.135275 2.738691 11.322554 2.164548 9.573076 46 H 7.324577 4.028947 8.748523 2.148134 7.000815 47 H 10.886054 5.076700 13.148452 3.409854 10.946985 48 H 9.440751 5.892827 11.027255 3.411061 8.805939 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411176 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810346 6.134352 8.076457 7.512714 8.386274 33 H 5.731543 4.910509 6.825365 6.149733 7.007723 34 H 7.024391 6.427553 8.244160 7.740399 8.562640 35 H 6.187669 4.660763 7.125536 5.841391 6.979677 36 H 7.661086 6.340300 8.715447 7.574323 8.680295 37 H 6.510407 5.573899 7.606946 6.818165 7.743858 38 H 6.874753 5.163511 7.721823 6.239486 7.448181 39 H 8.704009 6.881461 9.575353 7.946202 9.241389 40 H 11.149887 10.190488 12.375367 11.514547 12.545506 41 H 11.133038 9.363879 12.047860 10.426333 11.729277 42 H 9.279028 8.530630 10.407927 9.744396 10.622059 43 H 2.927629 4.311123 4.259504 5.312224 5.292655 44 H 9.750801 8.196463 10.477634 9.042376 10.155627 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322569 3.301125 0.000000 34 H 9.925571 2.578088 1.778482 0.000000 35 H 8.218943 3.061666 4.289299 4.727586 0.000000 36 H 9.955207 2.501238 4.743044 4.520135 1.775669 37 H 9.049734 2.483912 4.905944 4.855761 1.774303 38 H 8.613341 4.033232 2.566557 3.473929 3.486810 39 H 10.381137 4.310103 4.507687 4.621380 3.490807 40 H 13.895148 4.521078 6.126002 4.662601 6.452909 41 H 12.859396 5.808305 6.570003 6.159629 5.525929 42 H 11.905195 4.726802 3.641129 2.544268 6.711846 43 H 6.626687 5.172363 4.590713 5.262721 5.934190 44 H 11.147109 6.857676 4.779879 5.184206 7.047452 45 H 4.583095 6.842690 5.943372 7.047397 6.647479 46 H 4.597680 5.562936 4.412206 5.915241 3.817471 47 H 2.673675 8.957271 7.720355 9.090150 8.141642 48 H 2.673387 8.041529 6.636310 8.266520 6.066372 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671950 2.394813 0.000000 40 H 4.961523 6.181011 6.006831 4.954202 0.000000 41 H 4.504956 6.274165 4.731745 2.501129 4.303173 42 H 6.195796 7.016032 4.496751 5.225016 4.233960 43 H 6.849209 5.674939 6.556678 8.261194 9.375905 44 H 7.091623 8.242645 3.648091 4.460373 6.723920 45 H 7.970085 6.712317 7.409550 9.223194 11.207073 46 H 5.513626 4.974536 4.242462 5.853891 9.416092 47 H 9.700355 8.515559 8.757398 10.637762 13.290274 48 H 7.821828 7.237769 6.324321 7.910283 11.839781 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432907 7.586900 0.000000 44 H 5.409555 4.166841 9.274841 0.000000 45 H 11.589673 9.337634 2.281346 10.236766 0.000000 46 H 8.334574 7.935136 4.777520 7.400595 4.298857 47 H 13.105027 11.246266 4.716267 11.429183 2.459481 48 H 10.351814 10.135728 6.332059 8.995401 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1929570469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1386974156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2605. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3400 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2605. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001353 -0.000001794 -0.000001438 2 9 0.000000973 -0.000001170 0.000000993 3 9 -0.000000567 0.000000890 0.000002703 4 8 -0.000000537 0.000000929 0.000000711 5 7 0.000000308 -0.000000646 0.000002144 6 7 0.000000078 -0.000000121 -0.000001524 7 7 0.000000000 0.000000282 0.000002623 8 7 0.000000178 -0.000000562 0.000004201 9 7 -0.000000759 0.000001229 -0.000003389 10 6 -0.000000046 0.000000054 0.000000474 11 6 0.000000116 -0.000000078 -0.000000482 12 6 0.000000379 -0.000000879 0.000001127 13 6 -0.000000242 0.000000332 0.000001375 14 6 -0.000000304 0.000000595 -0.000001344 15 6 0.000000403 -0.000000599 -0.000001146 16 6 0.000000234 -0.000000372 0.000001240 17 6 -0.000000859 0.000001095 0.000001497 18 6 0.000000596 -0.000000793 -0.000001870 19 6 0.000000125 -0.000000168 0.000001806 20 6 -0.000000954 0.000001322 0.000001995 21 6 0.000000528 -0.000000727 0.000003286 22 6 0.000001095 -0.000001474 -0.000001812 23 6 -0.000000697 0.000000688 0.000002175 24 6 0.000000330 -0.000000333 -0.000002165 25 6 -0.000000136 0.000000004 0.000003614 26 6 0.000000475 -0.000000749 -0.000002837 27 6 -0.000000335 0.000000546 -0.000001762 28 6 0.000000367 -0.000000295 -0.000003268 29 6 -0.000000457 0.000000967 -0.000002209 30 6 -0.000000322 0.000000487 -0.000002788 31 6 -0.000000769 0.000000837 -0.000003047 32 1 0.000000442 -0.000000744 -0.000000549 33 1 0.000000579 -0.000000786 0.000000850 34 1 0.000000954 -0.000001349 0.000001129 35 1 -0.000000785 0.000001013 -0.000001276 36 1 -0.000000588 0.000000833 -0.000000902 37 1 -0.000000209 0.000000333 -0.000002058 38 1 -0.000000559 0.000000766 0.000001312 39 1 -0.000001178 0.000001617 0.000001299 40 1 0.000000446 -0.000000671 0.000001947 41 1 -0.000001447 0.000001998 0.000002272 42 1 0.000001067 -0.000001546 0.000003053 43 1 0.000001495 -0.000002087 -0.000002184 44 1 -0.000000560 0.000000725 0.000004196 45 1 0.000001053 -0.000001405 -0.000003003 46 1 -0.000000703 0.000000919 -0.000001447 47 1 0.000000551 -0.000000726 -0.000003590 48 1 -0.000001112 0.000001612 -0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004201 RMS 0.000001456 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 0.000000065 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 3.32D-11 DEPred=-1.40D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-5.19882455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 0.00000 0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 -0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 -0.00000 2.10888 A59 2.25273 0.00000 0.00000 0.00000 0.00000 2.25273 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A62 2.12943 -0.00000 0.00000 -0.00000 -0.00000 2.12943 A63 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A66 2.00350 0.00000 0.00000 0.00000 0.00000 2.00350 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15720 -0.00000 0.00000 -0.00000 -0.00000 2.15720 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A71 2.07534 0.00000 0.00000 -0.00000 -0.00000 2.07534 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A77 2.09257 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0.00000 -1.01167 D11 1.06825 -0.00000 0.00000 0.00000 0.00000 1.06826 D12 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D13 1.94710 0.00000 0.00000 -0.00000 -0.00000 1.94710 D14 -2.25616 -0.00000 0.00000 -0.00000 -0.00000 -2.25616 D15 -0.18830 0.00000 0.00000 -0.00000 -0.00000 -0.18830 D16 -0.02039 0.00000 0.00000 0.00000 0.00000 -0.02039 D17 3.12985 0.00000 0.00000 -0.00000 -0.00000 3.12985 D18 -2.99381 0.00000 0.00000 0.00001 0.00001 -2.99381 D19 0.15643 0.00000 0.00000 0.00000 0.00000 0.15643 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D21 3.12686 -0.00000 0.00000 -0.00000 -0.00000 3.12686 D22 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D23 -3.12777 0.00000 0.00000 -0.00000 -0.00000 -3.12777 D24 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D25 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D26 0.01769 -0.00000 0.00000 -0.00000 -0.00000 0.01769 D27 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13300 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 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0.00000 3.13572 D84 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D85 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D86 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12642 D87 3.13050 0.00000 0.00000 0.00000 0.00000 3.13050 D88 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96768 -0.00000 0.00000 -0.00004 -0.00004 -2.96772 D90 0.17595 -0.00000 0.00000 -0.00004 -0.00004 0.17592 D91 0.18849 -0.00000 0.00000 -0.00004 -0.00004 0.18845 D92 -2.95106 -0.00000 0.00000 -0.00004 -0.00004 -2.95110 D93 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 0.00000 0.00000 -0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00000 -0.00000 0.02246 D103 0.00784 -0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.162851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761749 -1.633121 2.627135 2 9 0 -3.562613 -1.017891 1.751499 3 9 0 -6.953654 -0.906173 -1.480703 4 8 0 -0.769903 0.275561 -1.203626 5 7 0 -2.138745 1.986176 0.764001 6 7 0 1.556315 -1.068447 0.257633 7 7 0 -1.855257 2.696684 -0.349356 8 7 0 -3.726388 3.486123 0.631547 9 7 0 8.613572 0.928091 -1.745834 10 6 0 -1.497813 -0.216163 -0.101790 11 6 0 -0.873093 -1.582563 0.305067 12 6 0 -1.381773 0.793724 1.068045 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802278 -2.536243 -0.888876 15 6 0 0.489297 -1.406005 0.914278 16 6 0 -3.934332 -0.803307 0.467787 17 6 0 -3.417790 -0.208290 -1.772192 18 6 0 2.655890 -0.964237 1.077971 19 6 0 -5.274495 -0.973795 0.158913 20 6 0 -4.752357 -0.368200 -2.134179 21 6 0 -3.260875 2.458871 1.325309 22 6 0 2.411823 -1.233726 2.402341 23 6 0 -5.660372 -0.748560 -1.155948 24 6 0 3.943022 -0.572129 0.491623 25 6 0 -2.836149 3.584625 -0.383361 26 6 0 5.139550 -0.645104 1.221769 27 6 0 3.982851 -0.109176 -0.832848 28 6 0 6.342445 -0.258804 0.652508 29 6 0 5.180367 0.278283 -1.413952 30 6 0 6.367814 0.206432 -0.671253 31 6 0 7.605535 0.603997 -1.263516 32 1 0 -1.531105 -2.008904 1.069143 33 1 0 -0.331254 1.063727 1.198449 34 1 0 -1.765292 0.383506 2.000840 35 1 0 -0.133751 -2.135238 -1.652115 36 1 0 -1.794007 -2.674811 -1.327447 37 1 0 -0.424512 -3.511287 -0.570405 38 1 0 -0.985362 1.225228 -1.278092 39 1 0 -2.686365 0.082971 -2.517840 40 1 0 -5.988725 -1.269228 0.918742 41 1 0 -5.088820 -0.202958 -3.151950 42 1 0 -3.686952 2.035991 2.224026 43 1 0 3.095113 -1.209375 3.239905 44 1 0 -2.900660 4.328057 -1.165774 45 1 0 5.137205 -1.017621 2.241117 46 1 0 3.057380 -0.055830 -1.396114 47 1 0 7.264096 -0.319587 1.222232 48 1 0 5.204008 0.638184 -2.437608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545740 4.266733 6.301750 0.000000 5 N 4.998344 3.467992 6.048779 2.944739 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820851 7 N 5.869875 4.596382 6.344618 2.787401 1.350834 8 N 7.094533 4.644055 5.845436 4.734593 2.188148 9 N 9.345255 12.817085 15.677160 9.421750 11.091940 10 C 3.815812 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395711 3.814236 12 C 3.593748 2.916354 6.358587 2.409018 1.444781 13 C 4.998341 2.372123 4.137907 2.423557 2.826785 14 C 3.952738 4.110526 6.391151 2.829551 4.997041 15 C 1.749197 4.155665 7.834749 2.983080 4.293726 16 C 5.234935 1.353564 3.594927 3.737806 3.330629 17 C 6.233198 3.618400 3.615846 2.751124 3.589416 18 C 2.536747 6.255102 9.944522 4.298702 5.638443 19 C 6.554622 2.338549 2.347869 4.869163 4.354363 20 C 7.394288 4.115347 2.358422 4.140084 4.557795 21 C 5.883932 3.515759 5.730083 4.167409 1.340777 22 C 1.712540 6.013657 10.143840 5.040270 5.810301 23 C 7.505851 3.595327 1.342716 4.996778 4.854569 24 C 3.975753 7.623684 11.078773 5.079774 6.603560 25 C 7.016611 5.125283 6.190741 3.986491 2.087547 26 C 4.702805 8.726238 12.394237 6.453820 7.752855 27 C 4.966829 8.027369 10.984629 4.782695 6.664411 28 C 6.077176 9.994708 13.481689 7.369957 8.773993 29 C 6.285542 9.388282 12.191877 5.953986 7.824946 30 C 6.759533 10.294759 13.392334 7.157876 8.808461 31 C 8.184087 11.681112 14.638913 8.382089 10.048495 32 H 2.797450 2.361090 6.092764 3.311147 4.052531 33 H 3.241726 3.883385 7.410435 2.565850 2.075255 34 H 3.293169 2.292695 6.379931 3.357239 2.058589 35 H 4.400684 4.958845 6.931888 2.533334 5.181088 36 H 4.822418 3.918323 5.456512 3.125511 5.120331 37 H 3.893454 4.632056 7.088368 3.854929 5.911119 38 H 5.145226 4.566423 6.340697 0.976644 2.465660 39 H 6.426914 4.495215 4.501535 2.331754 3.833087 40 H 6.972798 2.577338 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762142 5.369351 42 H 5.780641 3.092723 5.749147 4.832917 2.128637 43 H 2.449416 6.824760 11.106476 6.073578 6.613238 44 H 7.958331 6.125996 6.627452 4.578677 3.128731 45 H 4.435366 8.713586 12.651216 6.959346 8.009003 46 H 4.893292 7.393061 10.047440 3.846423 5.986285 47 H 6.780829 10.862108 14.484280 8.413331 9.692262 48 H 7.109438 9.856208 12.292659 6.110795 8.123017 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985046 2.255330 0.000000 9 N 7.602955 10.708615 12.824588 0.000000 10 C 3.191124 2.945120 4.383064 10.307876 0.000000 11 C 2.483664 4.439017 5.825758 10.025287 1.556553 12 C 3.571668 2.419601 3.596770 10.384743 1.549791 13 C 4.631379 3.311413 4.125769 11.733300 1.531780 14 C 3.005307 5.365014 6.865202 10.069470 2.546772 15 C 1.297557 4.891397 6.464120 8.861604 2.529175 16 C 5.501060 4.152134 4.297588 12.858761 2.570171 17 C 5.440751 3.592331 4.418357 12.084937 2.544919 18 C 1.375819 5.982478 7.793488 6.859209 4.382316 19 C 6.832179 5.042017 4.744564 14.146506 3.860738 20 C 6.783100 4.579552 4.853623 13.434256 3.840023 21 C 6.065247 2.199277 1.324105 12.360327 3.507251 22 C 2.314948 6.420898 7.942941 7.768043 4.753037 23 C 7.360782 5.196075 4.986780 14.384178 4.326846 24 C 2.448970 6.709130 8.678066 5.391745 5.484664 25 C 6.430839 1.323535 1.353612 11.832566 4.039358 26 C 3.734749 7.909697 9.798992 4.832229 6.781621 27 C 2.827973 6.495393 8.631512 4.832498 5.530242 28 C 4.870163 8.771600 10.742733 3.509812 7.876575 29 C 4.212082 7.515453 9.685276 3.509885 6.823806 30 C 5.063464 8.597899 10.693295 2.592093 7.897529 31 C 6.457866 9.732503 11.845269 1.163531 9.213752 32 H 3.327937 4.925422 5.933471 10.929981 2.141521 33 H 2.999036 2.717505 4.209075 9.417914 2.165549 34 H 4.022439 3.298834 3.917536 11.047848 2.202771 35 H 2.764326 5.292280 7.051372 9.268679 2.819046 36 H 4.039497 5.460162 6.747507 11.021509 2.763135 37 H 3.252197 6.374543 7.830122 10.137883 3.497058 38 H 3.752268 1.945366 4.033806 9.614915 1.929741 39 H 5.198975 3.496363 4.752023 11.357764 2.709139 40 H 7.576609 5.867034 5.273899 15.005174 4.724269 41 H 7.518786 5.168984 5.457142 13.820708 4.711580 42 H 6.402818 3.227060 2.154165 12.972668 3.908189 43 H 3.358826 7.255774 8.682402 7.738200 5.766140 44 H 7.142337 2.102566 2.149662 12.019724 4.873395 45 H 4.093845 8.330735 10.071628 5.636195 7.082021 46 H 2.452238 5.727656 7.916840 5.653465 4.738224 47 H 5.836952 9.732953 11.645732 3.491017 8.861985 48 H 4.845883 7.644046 9.863186 3.491092 7.148452 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486769 17 C 3.560774 3.635428 1.395885 3.611165 4.890498 18 C 3.665164 4.403776 5.861123 4.277688 2.217222 19 C 4.445706 4.370803 2.449854 4.851786 5.829124 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803706 2.523871 3.402001 5.991534 5.400926 22 C 3.912917 4.503585 6.154379 4.781119 2.437235 23 C 5.074265 5.062726 2.795203 5.183456 6.522002 24 C 4.924504 5.527320 6.982492 5.318025 3.578016 25 C 5.570221 3.465677 4.006418 6.469714 6.135865 26 C 6.153946 6.679934 8.288185 6.583050 4.722115 27 C 5.200569 5.762623 6.971118 5.365749 4.115718 28 C 7.344184 7.806666 9.382506 7.655695 5.970254 29 C 6.562176 7.034748 8.236540 6.632443 5.501237 30 C 7.522262 7.964055 9.362693 7.679833 6.298477 31 C 8.895428 9.286759 10.656458 8.982916 7.708679 32 H 1.094787 2.806604 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745377 1.088794 2.861094 4.219335 3.076709 35 H 2.163940 4.187559 3.522359 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728872 39 H 3.745766 3.881456 2.131143 3.614359 4.907271 40 H 5.161828 5.049957 3.426965 5.636669 6.479468 41 H 5.623756 5.704729 3.426533 5.379607 7.006920 42 H 4.969320 2.862406 3.711429 6.238335 5.568108 43 H 4.949667 5.363944 7.153191 5.830701 3.498211 44 H 6.419489 4.448424 4.798480 7.183210 6.978387 45 H 6.339648 6.866888 8.569951 6.883352 4.849164 46 H 4.546818 5.147806 6.111176 4.615918 3.708899 47 H 8.285539 8.718618 10.374653 8.627673 6.868263 48 H 7.027456 7.462326 8.476186 6.967857 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620366 6.751627 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090585 6.840098 4.147088 4.710086 22 C 6.648417 7.243109 1.373371 8.011243 8.523768 23 C 2.370386 2.387640 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602652 4.080853 7.279431 5.197959 4.728852 26 C 9.106528 9.076490 2.508205 10.473301 10.449349 27 C 8.053276 7.460676 2.478545 9.350380 8.835407 28 C 10.292850 10.057033 3.777479 11.649384 11.439940 29 C 9.369552 8.619361 3.758526 10.646395 9.979763 30 C 10.413990 9.856069 4.267157 11.731388 11.230697 31 C 11.753572 11.064911 5.695692 13.054038 12.426613 32 H 2.755104 3.856809 4.315360 3.989103 4.830078 33 H 4.123331 4.468718 3.612503 5.446812 5.718652 34 H 2.909212 4.161339 4.713273 4.189208 5.156162 35 H 4.551092 3.809522 4.075132 5.572793 4.968534 36 H 3.362496 2.986335 5.339820 4.149279 3.837070 37 H 4.553002 4.616686 4.323596 5.522056 5.572668 38 H 3.982395 2.866324 4.858343 5.029646 4.178774 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347713 4.591187 7.109602 3.980426 5.090105 43 H 7.567208 8.278961 2.219678 8.921791 9.548358 44 H 5.483421 4.605824 7.994874 5.958148 5.140178 45 H 9.245724 9.484177 2.740928 10.617956 10.833670 46 H 7.274400 6.487874 2.665988 8.525310 7.850753 47 H 11.234232 11.094217 4.655315 12.600591 12.476498 48 H 9.696828 8.688768 4.628170 10.915100 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853815 0.000000 23 C 4.711883 8.834995 0.000000 24 C 7.859906 2.536360 9.745296 0.000000 25 C 2.089800 7.649697 5.229686 8.000085 0.000000 26 C 8.956144 3.029970 11.059048 1.403609 9.169451 27 C 7.982737 3.768181 9.669796 1.403615 7.768203 28 C 10.003108 4.411596 12.148168 2.425137 10.004577 29 C 9.138549 4.951272 10.892318 2.425993 8.732614 30 C 10.088181 5.212571 12.075769 2.799652 9.808568 31 C 11.323491 6.617430 13.335114 4.228214 10.894384 32 H 4.797786 4.233792 4.856990 5.688929 5.924566 33 H 3.247338 3.775198 6.101399 4.630881 3.889929 34 H 2.645799 4.497214 5.139896 5.981289 4.132591 35 H 6.304744 4.871476 5.719493 4.864051 6.452095 36 H 5.961837 5.803193 4.323035 6.375248 6.415442 37 H 6.876152 4.697797 5.948928 5.370466 7.496862 38 H 3.671176 5.579687 5.076069 5.536366 3.129331 39 H 4.554641 7.206483 3.375042 7.309911 4.103659 40 H 4.637369 8.530623 2.164082 9.965339 5.932461 41 H 5.520197 9.390010 2.146713 9.746081 5.204364 42 H 1.080769 6.922276 4.803367 8.247424 3.149698 43 H 7.584213 1.081200 9.807874 2.945859 8.443362 44 H 3.135141 8.478641 5.778248 8.578739 1.081214 45 H 9.135231 2.738686 11.322549 2.164548 9.573032 46 H 7.324631 4.028951 8.748529 2.148133 7.000877 47 H 10.886022 5.076698 13.148446 3.409854 10.946952 48 H 9.440799 5.892830 11.027260 3.411061 8.805997 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810351 6.134350 8.076461 7.512712 8.386275 33 H 5.731521 4.910537 6.825350 6.149758 7.007727 34 H 7.024374 6.427572 8.244147 7.740417 8.562642 35 H 6.187682 4.660744 7.125546 5.841374 6.979674 36 H 7.661098 6.340284 8.715456 7.574308 8.680292 37 H 6.510428 5.573875 7.606962 6.818143 7.743855 38 H 6.874736 5.163528 7.721808 6.239501 7.448180 39 H 8.704006 6.881465 9.575350 7.946206 9.241389 40 H 11.149881 10.190492 12.375362 11.514550 12.545505 41 H 11.133035 9.363881 12.047857 10.426334 11.729276 42 H 9.279004 8.530657 10.407909 9.744422 10.622064 43 H 2.927626 4.311129 4.259504 5.312231 5.292658 44 H 9.750778 8.196500 10.477616 9.042414 10.155636 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322574 3.301125 0.000000 34 H 9.925575 2.578087 1.778482 0.000000 35 H 8.218939 3.061667 4.289300 4.727587 0.000000 36 H 9.955203 2.501238 4.743044 4.520135 1.775669 37 H 9.049730 2.483912 4.905945 4.855760 1.774302 38 H 8.613342 4.033232 2.566553 3.473929 3.486813 39 H 10.381137 4.310106 4.507686 4.621381 3.490812 40 H 13.895148 4.521075 6.126002 4.662602 6.452906 41 H 12.859394 5.808305 6.570000 6.159629 5.525932 42 H 11.905201 4.726797 3.641128 2.544267 6.711844 43 H 6.626691 5.172364 4.590700 5.262708 5.934193 44 H 11.147121 6.857669 4.779880 5.184206 7.047446 45 H 4.583094 6.842699 5.943333 7.047365 6.647503 46 H 4.597680 5.562930 4.412257 5.915276 3.817432 47 H 2.673674 8.957276 7.720328 9.090128 8.141658 48 H 2.673386 8.041525 6.636348 8.266548 6.066344 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133481 4.671956 2.394815 0.000000 40 H 4.961520 6.181007 6.006832 4.954202 0.000000 41 H 4.504960 6.274168 4.731747 2.501128 4.303173 42 H 6.195793 7.016027 4.496749 5.225012 4.233957 43 H 6.849212 5.674947 6.556666 8.261191 9.375900 44 H 7.091613 8.242638 3.648086 4.460354 6.723909 45 H 7.970109 6.712356 7.409523 9.223190 11.207065 46 H 5.513596 4.974490 4.242500 5.853900 9.416099 47 H 9.700370 8.515585 8.757376 10.637757 13.290267 48 H 7.821803 7.237734 6.324350 7.910290 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432903 7.586884 0.000000 44 H 5.409533 4.166842 9.274829 0.000000 45 H 11.589670 9.337590 2.281334 10.236721 0.000000 46 H 8.334578 7.935184 4.777527 7.400660 4.298856 47 H 13.105023 11.246235 4.716264 11.429148 2.459480 48 H 10.351817 10.135771 6.332067 8.995464 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938371788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395774878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2799 2578. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001125 -0.000001659 -0.000001405 2 9 0.000000711 -0.000001227 0.000001085 3 9 -0.000000744 0.000000882 0.000002658 4 8 -0.000000579 0.000000597 0.000000410 5 7 0.000000369 -0.000000483 0.000002564 6 7 0.000000204 -0.000000211 -0.000001278 7 7 -0.000000308 0.000000042 0.000002730 8 7 0.000000399 -0.000000361 0.000003851 9 7 -0.000000779 0.000001233 -0.000003406 10 6 0.000000038 0.000000022 0.000000699 11 6 0.000000259 -0.000000359 -0.000000708 12 6 0.000000592 -0.000000511 0.000001248 13 6 -0.000000135 0.000000208 0.000000875 14 6 -0.000000440 0.000000518 -0.000001190 15 6 0.000000449 -0.000000639 -0.000001047 16 6 0.000000186 -0.000000369 0.000001449 17 6 -0.000000838 0.000001128 0.000001409 18 6 0.000000485 -0.000000592 -0.000001820 19 6 0.000000037 -0.000000175 0.000001860 20 6 -0.000001014 0.000001336 0.000002054 21 6 0.000000749 -0.000001112 0.000002966 22 6 0.000001193 -0.000001656 -0.000001986 23 6 -0.000000322 0.000000701 0.000002129 24 6 0.000000145 -0.000000248 -0.000002238 25 6 -0.000000420 0.000000501 0.000003822 26 6 0.000000717 -0.000000776 -0.000002738 27 6 -0.000000383 0.000000610 -0.000002050 28 6 0.000000290 -0.000000423 -0.000003020 29 6 -0.000000768 0.000000949 -0.000002127 30 6 -0.000000177 0.000000540 -0.000002895 31 6 -0.000000715 0.000000840 -0.000003034 32 1 0.000000605 -0.000000718 -0.000000600 33 1 0.000000532 -0.000000824 0.000000908 34 1 0.000000920 -0.000001346 0.000001069 35 1 -0.000000697 0.000001118 -0.000001337 36 1 -0.000000580 0.000000841 -0.000000877 37 1 -0.000000234 0.000000379 -0.000002090 38 1 -0.000000636 0.000000851 0.000001271 39 1 -0.000001136 0.000001598 0.000001378 40 1 0.000000460 -0.000000683 0.000002028 41 1 -0.000001458 0.000001997 0.000002268 42 1 0.000000979 -0.000001471 0.000003108 43 1 0.000001578 -0.000002123 -0.000002221 44 1 -0.000000578 0.000000704 0.000004231 45 1 0.000001072 -0.000001472 -0.000003050 46 1 -0.000000576 0.000000952 -0.000001412 47 1 0.000000589 -0.000000773 -0.000003540 48 1 -0.000001167 0.000001660 -0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000071 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 2.18D-11 DEPred=-1.16D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-7.08477169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.128162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633124 2.627141 2 9 0 -3.562617 -1.017874 1.751507 3 9 0 -6.953657 -0.906186 -1.480696 4 8 0 -0.769906 0.275546 -1.203635 5 7 0 -2.138741 1.986182 0.763983 6 7 0 1.556313 -1.068443 0.257639 7 7 0 -1.855251 2.696683 -0.349379 8 7 0 -3.726375 3.486138 0.631524 9 7 0 8.613565 0.928114 -1.745827 10 6 0 -1.497814 -0.216167 -0.101792 11 6 0 -0.873094 -1.582564 0.305075 12 6 0 -1.381772 0.793731 1.068035 13 6 0 -2.971744 -0.418646 -0.466322 14 6 0 -0.802280 -2.536253 -0.888860 15 6 0 0.489297 -1.406002 0.914286 16 6 0 -3.934334 -0.803303 0.467793 17 6 0 -3.417791 -0.208310 -1.772192 18 6 0 2.655889 -0.964238 1.077974 19 6 0 -5.274497 -0.973792 0.158921 20 6 0 -4.752359 -0.368222 -2.134178 21 6 0 -3.260868 2.458887 1.325289 22 6 0 2.411827 -1.233734 2.402344 23 6 0 -5.660374 -0.748571 -1.155943 24 6 0 3.943020 -0.572127 0.491626 25 6 0 -2.836138 3.584631 -0.383386 26 6 0 5.139558 -0.645168 1.221749 27 6 0 3.982838 -0.109107 -0.832822 28 6 0 6.342453 -0.258862 0.652489 29 6 0 5.180352 0.278358 -1.413924 30 6 0 6.367809 0.206444 -0.671247 31 6 0 7.605530 0.604014 -1.263510 32 1 0 -1.531105 -2.008899 1.069155 33 1 0 -0.331252 1.063732 1.198437 34 1 0 -1.765292 0.383521 2.000832 35 1 0 -0.133752 -2.135253 -1.652102 36 1 0 -1.794009 -2.674823 -1.327429 37 1 0 -0.424514 -3.511294 -0.570382 38 1 0 -0.985364 1.225213 -1.278109 39 1 0 -2.686366 0.082942 -2.517843 40 1 0 -5.988727 -1.269216 0.918754 41 1 0 -5.088822 -0.202991 -3.151951 42 1 0 -3.686947 2.036014 2.224009 43 1 0 3.095121 -1.209383 3.239906 44 1 0 -2.900645 4.328060 -1.165803 45 1 0 5.137222 -1.017744 2.241076 46 1 0 3.057360 -0.055712 -1.396071 47 1 0 7.264112 -0.319697 1.222195 48 1 0 5.203984 0.638313 -2.437562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454821 0.000000 3 F 8.770991 4.686017 0.000000 4 O 4.545750 4.266736 6.301748 0.000000 5 N 4.998360 3.467994 6.048784 2.944742 0.000000 6 N 2.562173 5.332696 8.687216 3.058255 4.820845 7 N 5.869890 4.596385 6.344627 2.787406 1.350834 8 N 7.094548 4.644061 5.845454 4.734598 2.188148 9 N 9.345253 12.817083 15.677159 9.421748 11.091922 10 C 3.815819 2.888055 5.669544 1.409145 2.451672 11 C 2.840293 3.105572 6.373360 2.395711 3.814238 12 C 3.593763 2.916356 6.358588 2.409020 1.444781 13 C 4.998346 2.372124 4.137907 2.423556 2.826790 14 C 3.952733 4.110532 6.391152 2.829549 4.997043 15 C 1.749197 4.155670 7.834750 2.983084 4.293727 16 C 5.234941 1.353564 3.594927 3.737806 3.330632 17 C 6.233202 3.618401 3.615846 2.751122 3.589422 18 C 2.536747 6.255106 9.944523 4.298707 5.638445 19 C 6.554626 2.338548 2.347869 4.869163 4.354367 20 C 7.394291 4.115347 2.358422 4.140082 4.557801 21 C 5.883947 3.515761 5.730092 4.167412 1.340777 22 C 1.712541 6.013665 10.143844 5.040282 5.810315 23 C 7.505854 3.595326 1.342717 4.996775 4.854573 24 C 3.975753 7.623686 11.078773 5.079777 6.603556 25 C 7.016626 5.125289 6.190758 3.986498 2.087547 26 C 4.702805 8.726249 12.394240 6.453834 7.752884 27 C 4.966827 8.027360 10.984625 4.782681 6.664365 28 C 6.077176 9.994716 13.481693 7.369969 8.774014 29 C 6.285540 9.388274 12.191874 5.953974 7.824901 30 C 6.759531 10.294759 13.392334 7.157877 8.808448 31 C 8.184085 11.681111 14.638913 8.382088 10.048479 32 H 2.797448 2.361097 6.092765 3.311147 4.052534 33 H 3.241741 3.883387 7.410437 2.565854 2.075255 34 H 3.293185 2.292694 6.379930 3.357240 2.058588 35 H 4.400679 4.958851 6.931889 2.533331 5.181088 36 H 4.822414 3.918329 5.456513 3.125507 5.120334 37 H 3.893443 4.632063 7.088368 3.854927 5.911121 38 H 5.145238 4.566426 6.340695 0.976645 2.465662 39 H 6.426916 4.495215 4.501535 2.331749 3.833092 40 H 6.972803 2.577336 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762139 5.369357 42 H 5.780658 3.092725 5.749154 4.832920 2.128638 43 H 2.449418 6.824769 11.106481 6.073591 6.613255 44 H 7.958347 6.126003 6.627473 4.578684 3.128731 45 H 4.435367 8.713603 12.651220 6.959367 8.009059 46 H 4.893290 7.393044 10.047433 3.846392 5.986204 47 H 6.780830 10.862122 14.484286 8.413348 9.692301 48 H 7.109436 9.856194 12.292652 6.110773 8.122946 6 7 8 9 10 6 N 0.000000 7 N 5.116974 0.000000 8 N 6.985041 2.255330 0.000000 9 N 7.602955 10.708595 12.824562 0.000000 10 C 3.191121 2.945124 4.383070 10.307871 0.000000 11 C 2.483664 4.439021 5.825764 10.025287 1.556553 12 C 3.571663 2.419602 3.596771 10.384730 1.549791 13 C 4.631378 3.311421 4.125781 11.733298 1.531780 14 C 3.005309 5.365017 6.865209 10.069476 2.546771 15 C 1.297557 4.891399 6.464123 8.861604 2.529176 16 C 5.501061 4.152139 4.297599 12.858759 2.570172 17 C 5.440750 3.592341 4.418373 12.084936 2.544919 18 C 1.375819 5.982480 7.793489 6.859209 4.382318 19 C 6.832179 5.042024 4.744577 14.146504 3.860739 20 C 6.783099 4.579562 4.853642 13.434255 3.840023 21 C 6.065242 2.199277 1.324105 12.360306 3.507254 22 C 2.314948 6.420912 7.942954 7.768041 4.753044 23 C 7.360781 5.196083 4.986798 14.384177 4.326846 24 C 2.448970 6.709125 8.678059 5.391744 5.484663 25 C 6.430835 1.323535 1.353611 11.832540 4.039365 26 C 3.734745 7.909726 9.799022 4.832230 6.781631 27 C 2.827978 6.495341 8.631458 4.832497 5.530227 28 C 4.870161 8.771621 10.742754 3.509812 7.876582 29 C 4.212085 7.515402 9.685221 3.509884 6.823793 30 C 5.063464 8.597884 10.693277 2.592093 7.897526 31 C 6.457866 9.732485 11.845246 1.163531 9.213748 32 H 3.327937 4.925426 5.933479 10.929981 2.141521 33 H 2.999029 2.717506 4.209074 9.417899 2.165550 34 H 4.022435 3.298834 3.917536 11.047837 2.202770 35 H 2.764328 5.292282 7.051377 9.268686 2.819045 36 H 4.039499 5.460166 6.747517 11.021515 2.763134 37 H 3.252201 6.374546 7.830129 10.137893 3.497058 38 H 3.752266 1.945371 4.033809 9.614909 1.929741 39 H 5.198972 3.496374 4.752039 11.357762 2.709137 40 H 7.576610 5.867039 5.273911 15.005172 4.724270 41 H 7.518785 5.168995 5.457162 13.820709 4.711580 42 H 6.402815 3.227060 2.154164 12.972649 3.908192 43 H 3.358825 7.255791 8.682418 7.738194 5.766148 44 H 7.142332 2.102566 2.149661 12.019695 4.873403 45 H 4.093837 8.330792 10.071691 5.636197 7.082037 46 H 2.452249 5.727564 7.916748 5.653464 4.738197 47 H 5.836948 9.732994 11.645775 3.491019 8.861998 48 H 4.845888 7.643965 9.863098 3.491091 7.148430 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891948 3.854836 2.489371 0.000000 16 C 3.163055 3.070241 1.395390 3.827975 4.486771 17 C 3.560773 3.635430 1.395885 3.611163 4.890498 18 C 3.665163 4.403778 5.861125 4.277686 2.217222 19 C 4.445708 4.370805 2.449854 4.851789 5.829125 20 C 4.740599 4.792197 2.440261 4.674858 6.151835 21 C 4.803710 2.523871 3.402007 5.991538 5.400928 22 C 3.912917 4.503597 6.154385 4.781115 2.437235 23 C 5.074266 5.062727 2.795202 5.183456 6.522002 24 C 4.924504 5.527317 6.982492 5.318026 3.578016 25 C 5.570227 3.465678 4.006431 6.469722 6.135869 26 C 6.153941 6.679956 8.288192 6.583032 4.722111 27 C 5.200573 5.762587 6.971108 5.365774 4.115720 28 C 7.344181 7.806682 9.382512 7.655682 5.970251 29 C 6.562180 7.034714 8.236531 6.632467 5.501239 30 C 7.522262 7.964045 9.362692 7.679838 6.298477 31 C 8.895428 9.286747 10.656456 8.982922 7.708679 32 H 1.094787 2.806606 2.638568 2.154788 2.114117 33 H 2.845096 1.092474 3.455585 4.187908 2.617944 34 H 2.745378 1.088793 2.861092 4.219335 3.076710 35 H 2.163939 4.187558 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686802 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418203 2.703141 3.785982 3.728875 39 H 3.745762 3.881456 2.131142 3.614353 4.907270 40 H 5.161831 5.049958 3.426965 5.636673 6.479470 41 H 5.623755 5.704731 3.426533 5.379604 7.006920 42 H 4.969324 2.862407 3.711435 6.238340 5.568111 43 H 4.949668 5.363959 7.153198 5.830696 3.498211 44 H 6.419496 4.448425 4.798494 7.183218 6.978391 45 H 6.339638 6.866931 8.569962 6.883316 4.849157 46 H 4.546828 5.147743 6.111158 4.615968 3.708906 47 H 8.285533 8.718646 10.374663 8.627650 6.868259 48 H 7.027463 7.462275 8.476172 6.967894 6.135339 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751628 0.000000 19 C 1.385823 2.786130 7.983469 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439583 4.090593 6.840100 4.147095 4.710096 22 C 6.648422 7.243114 1.373371 8.011248 8.523772 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085485 25 C 4.602662 4.080871 7.279433 5.197972 4.728871 26 C 9.106535 9.076495 2.508204 10.473307 10.449353 27 C 8.053268 7.460668 2.478545 9.350374 8.835402 28 C 10.292856 10.057037 3.777478 11.649389 11.439944 29 C 9.369544 8.619355 3.758526 10.646389 9.979759 30 C 10.413989 9.856068 4.267156 11.731387 11.230697 31 C 11.753570 11.064910 5.695691 13.054036 12.426613 32 H 2.755106 3.856807 4.315358 3.989105 4.830077 33 H 4.123332 4.468720 3.612504 5.446813 5.718654 34 H 2.909210 4.161338 4.713275 4.189207 5.156161 35 H 4.551095 3.809520 4.075131 5.572796 4.968533 36 H 3.362500 2.986331 5.339819 4.149282 3.837067 37 H 4.553006 4.616683 4.323593 5.522059 5.572665 38 H 3.982395 2.866323 4.858349 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154291 3.869938 8.651460 1.083857 3.414789 41 H 3.846526 2.167050 8.857332 3.404480 1.084606 42 H 3.347717 4.591194 7.109605 3.980432 5.090112 43 H 7.567215 8.278967 2.219677 8.921797 9.548364 44 H 5.483433 4.605845 7.994875 5.958163 5.140201 45 H 9.245736 9.484184 2.740926 10.617965 10.833676 46 H 7.274384 6.487861 2.665989 8.525298 7.850743 47 H 11.234242 11.094225 4.655314 12.600600 12.476505 48 H 9.696814 8.688757 4.628169 10.915089 10.011689 21 22 23 24 25 21 C 0.000000 22 C 6.853828 0.000000 23 C 4.711892 8.834999 0.000000 24 C 7.859901 2.536360 9.745296 0.000000 25 C 2.089800 7.649710 5.229703 8.000079 0.000000 26 C 8.956173 3.029972 11.059053 1.403609 9.169481 27 C 7.982688 3.768177 9.669791 1.403615 7.768148 28 C 10.003129 4.411597 12.148172 2.425137 10.004599 29 C 9.138500 4.951268 10.892313 2.425992 8.732558 30 C 10.088165 5.212569 12.075768 2.799652 9.808550 31 C 11.323472 6.617427 13.335113 4.228213 10.894361 32 H 4.797791 4.233791 4.856990 5.688928 5.924573 33 H 3.247337 3.775212 6.101401 4.630877 3.889929 34 H 2.645798 4.497227 5.139895 5.981287 4.132592 35 H 6.304746 4.871472 5.719493 4.864052 6.452100 36 H 5.961842 5.803189 4.323035 6.375249 6.415451 37 H 6.876157 4.697788 5.948928 5.370467 7.496869 38 H 3.671178 5.579701 5.076067 5.536368 3.129336 39 H 4.554649 7.206486 3.375042 7.309910 4.103677 40 H 4.637374 8.530628 2.164082 9.965339 5.932472 41 H 5.520207 9.390014 2.146713 9.746081 5.204385 42 H 1.080769 6.922290 4.803374 8.247421 3.149698 43 H 7.584230 1.081200 9.807880 2.945857 8.443378 44 H 3.135141 8.478654 5.778268 8.578733 1.081214 45 H 9.135291 2.738692 11.322555 2.164547 9.573093 46 H 7.324549 4.028946 8.748520 2.148134 7.000782 47 H 10.886062 5.076700 13.148453 3.409854 10.946996 48 H 9.440723 5.892825 11.027251 3.411061 8.805907 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810345 6.134354 8.076456 7.512715 8.386274 33 H 5.731548 4.910493 6.825368 6.149717 7.007716 34 H 7.024395 6.427541 8.244162 7.740387 8.562634 35 H 6.187663 4.660773 7.125532 5.841400 6.979679 36 H 7.661082 6.340308 8.715443 7.574330 8.680297 37 H 6.510401 5.573913 7.606942 6.818178 7.743863 38 H 6.874758 5.163499 7.721826 6.239475 7.448177 39 H 8.704010 6.881458 9.575354 7.946199 9.241388 40 H 11.149887 10.190485 12.375367 11.514544 12.545504 41 H 11.133039 9.363877 12.047860 10.426331 11.729277 42 H 9.279033 8.530613 10.407929 9.744378 10.622051 43 H 2.927630 4.311121 4.259505 5.312222 5.292653 44 H 9.750808 8.196442 10.477638 9.042354 10.155617 45 H 1.085285 3.406915 2.133563 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322561 3.301125 0.000000 34 H 9.925565 2.578088 1.778482 0.000000 35 H 8.218946 3.061666 4.289299 4.727586 0.000000 36 H 9.955209 2.501238 4.743043 4.520134 1.775669 37 H 9.049740 2.483911 4.905944 4.855761 1.774303 38 H 8.613336 4.033232 2.566558 3.473929 3.486809 39 H 10.381136 4.310102 4.507688 4.621379 3.490806 40 H 13.895146 4.521078 6.126002 4.662600 6.452910 41 H 12.859395 5.808304 6.570003 6.159628 5.525930 42 H 11.905185 4.726803 3.641129 2.544268 6.711847 43 H 6.626685 5.172363 4.590716 5.262723 5.934188 44 H 11.147096 6.857677 4.779879 5.184206 7.047453 45 H 4.583095 6.842687 5.943386 7.047408 6.647467 46 H 4.597680 5.562939 4.412179 5.915222 3.817491 47 H 2.673675 8.957269 7.720362 9.090156 8.141635 48 H 2.673386 8.041531 6.636287 8.266503 6.066387 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983292 4.821818 0.000000 39 H 3.133473 4.671949 2.394813 0.000000 40 H 4.961525 6.181012 6.006831 4.954202 0.000000 41 H 4.504956 6.274164 4.731746 2.501129 4.303173 42 H 6.195798 7.016033 4.496751 5.225018 4.233962 43 H 6.849208 5.674937 6.556681 8.261196 9.375906 44 H 7.091625 8.242647 3.648092 4.460377 6.723922 45 H 7.970075 6.712302 7.409560 9.223196 11.207075 46 H 5.513641 4.974561 4.242441 5.853886 9.416087 47 H 9.700349 8.515550 8.757404 10.637764 13.290275 48 H 7.821840 7.237789 6.324304 7.910279 11.839777 41 42 43 44 45 41 H 0.000000 42 H 5.989937 0.000000 43 H 10.432908 7.586902 0.000000 44 H 5.409559 4.166841 9.274845 0.000000 45 H 11.589674 9.337649 2.281351 10.236783 0.000000 46 H 8.334572 7.935110 4.777516 7.400561 4.298857 47 H 13.105028 11.246275 4.716268 11.429193 2.459481 48 H 10.351812 10.135702 6.332055 8.995366 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865696 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1929612949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1387016694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2981. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001425 -0.000001799 -0.000001369 2 9 0.000000993 -0.000001158 0.000000947 3 9 -0.000000595 0.000000893 0.000002686 4 8 -0.000000559 0.000000967 0.000000772 5 7 0.000000301 -0.000000517 0.000002016 6 7 0.000000056 -0.000000145 -0.000001559 7 7 -0.000000036 0.000000359 0.000002537 8 7 0.000000093 -0.000000604 0.000004253 9 7 -0.000000803 0.000001210 -0.000003358 10 6 -0.000000131 0.000000057 0.000000426 11 6 0.000000066 -0.000000085 -0.000000478 12 6 0.000000363 -0.000000990 0.000001118 13 6 -0.000000277 0.000000314 0.000001475 14 6 -0.000000310 0.000000631 -0.000001331 15 6 0.000000455 -0.000000569 -0.000001236 16 6 0.000000330 -0.000000336 0.000001161 17 6 -0.000000769 0.000001095 0.000001586 18 6 0.000000579 -0.000000780 -0.000001817 19 6 0.000000138 -0.000000169 0.000001817 20 6 -0.000000926 0.000001342 0.000001927 21 6 0.000000416 -0.000000693 0.000003432 22 6 0.000001074 -0.000001478 -0.000001823 23 6 -0.000000763 0.000000650 0.000002250 24 6 0.000000311 -0.000000363 -0.000002131 25 6 0.000000119 -0.000000156 0.000003587 26 6 0.000000470 -0.000000756 -0.000002829 27 6 -0.000000364 0.000000531 -0.000001726 28 6 0.000000372 -0.000000280 -0.000003306 29 6 -0.000000425 0.000000989 -0.000002257 30 6 -0.000000355 0.000000448 -0.000002705 31 6 -0.000000624 0.000000892 -0.000003135 32 1 0.000000432 -0.000000748 -0.000000552 33 1 0.000000591 -0.000000779 0.000000840 34 1 0.000000967 -0.000001335 0.000001151 35 1 -0.000000788 0.000001004 -0.000001275 36 1 -0.000000588 0.000000830 -0.000000908 37 1 -0.000000199 0.000000319 -0.000002059 38 1 -0.000000548 0.000000774 0.000001304 39 1 -0.000001198 0.000001623 0.000001277 40 1 0.000000442 -0.000000669 0.000001935 41 1 -0.000001451 0.000002002 0.000002263 42 1 0.000001074 -0.000001569 0.000003062 43 1 0.000001467 -0.000002091 -0.000002187 44 1 -0.000000576 0.000000734 0.000004199 45 1 0.000001046 -0.000001387 -0.000003005 46 1 -0.000000734 0.000000907 -0.000001454 47 1 0.000000543 -0.000000712 -0.000003595 48 1 -0.000001105 0.000001600 -0.000001927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004253 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000088 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= -7.28D-12 DEPred=-2.13D-11 R= 3.42D-01 Trust test= 3.42D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-9.13800154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 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R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 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-0.00000 -0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00785 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12116 D105 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00001 0.00001 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.515031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633121 2.627134 2 9 0 -3.562613 -1.017891 1.751498 3 9 0 -6.953654 -0.906172 -1.480703 4 8 0 -0.769902 0.275562 -1.203626 5 7 0 -2.138745 1.986175 0.764002 6 7 0 1.556315 -1.068448 0.257632 7 7 0 -1.855257 2.696684 -0.349355 8 7 0 -3.726388 3.486121 0.631549 9 7 0 8.613572 0.928091 -1.745834 10 6 0 -1.497813 -0.216163 -0.101790 11 6 0 -0.873093 -1.582564 0.305066 12 6 0 -1.381773 0.793723 1.068046 13 6 0 -2.971743 -0.418638 -0.466324 14 6 0 -0.802278 -2.536243 -0.888877 15 6 0 0.489297 -1.406005 0.914277 16 6 0 -3.934332 -0.803307 0.467787 17 6 0 -3.417790 -0.208288 -1.772192 18 6 0 2.655889 -0.964237 1.077971 19 6 0 -5.274495 -0.973794 0.158913 20 6 0 -4.752357 -0.368198 -2.134179 21 6 0 -3.260875 2.458870 1.325310 22 6 0 2.411823 -1.233726 2.402341 23 6 0 -5.660372 -0.748559 -1.155948 24 6 0 3.943022 -0.572129 0.491623 25 6 0 -2.836150 3.584624 -0.383359 26 6 0 5.139549 -0.645099 1.221771 27 6 0 3.982852 -0.109181 -0.832850 28 6 0 6.342444 -0.258799 0.652509 29 6 0 5.180368 0.278278 -1.413954 30 6 0 6.367813 0.206431 -0.671253 31 6 0 7.605535 0.603996 -1.263517 32 1 0 -1.531105 -2.008905 1.069142 33 1 0 -0.331253 1.063726 1.198449 34 1 0 -1.765291 0.383505 2.000841 35 1 0 -0.133751 -2.135237 -1.652116 36 1 0 -1.794008 -2.674810 -1.327448 37 1 0 -0.424513 -3.511287 -0.570407 38 1 0 -0.985361 1.225229 -1.278090 39 1 0 -2.686365 0.082973 -2.517839 40 1 0 -5.988725 -1.269228 0.918741 41 1 0 -5.088820 -0.202956 -3.151950 42 1 0 -3.686952 2.035988 2.224027 43 1 0 3.095112 -1.209374 3.239905 44 1 0 -2.900660 4.328057 -1.165772 45 1 0 5.137204 -1.017611 2.241120 46 1 0 3.057382 -0.055839 -1.396117 47 1 0 7.264095 -0.319578 1.222235 48 1 0 5.204009 0.638175 -2.437611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770987 4.686018 0.000000 4 O 4.545739 4.266733 6.301750 0.000000 5 N 4.998343 3.467991 6.048779 2.944739 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820851 7 N 5.869873 4.596381 6.344618 2.787401 1.350834 8 N 7.094531 4.644054 5.845433 4.734592 2.188148 9 N 9.345255 12.817084 15.677160 9.421750 11.091940 10 C 3.815811 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395711 3.814236 12 C 3.593747 2.916353 6.358587 2.409018 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826785 14 C 3.952739 4.110525 6.391151 2.829552 4.997041 15 C 1.749197 4.155665 7.834749 2.983080 4.293725 16 C 5.234935 1.353564 3.594927 3.737805 3.330628 17 C 6.233198 3.618400 3.615846 2.751124 3.589416 18 C 2.536747 6.255101 9.944522 4.298701 5.638442 19 C 6.554621 2.338549 2.347869 4.869163 4.354363 20 C 7.394288 4.115346 2.358422 4.140084 4.557795 21 C 5.883930 3.515758 5.730082 4.167409 1.340777 22 C 1.712540 6.013656 10.143839 5.040270 5.810300 23 C 7.505851 3.595327 1.342716 4.996778 4.854568 24 C 3.975753 7.623683 11.078773 5.079774 6.603560 25 C 7.016609 5.125282 6.190739 3.986490 2.087546 26 C 4.702805 8.726237 12.394236 6.453819 7.752852 27 C 4.966829 8.027369 10.984629 4.782696 6.664414 28 C 6.077176 9.994706 13.481688 7.369956 8.773991 29 C 6.285542 9.388282 12.191877 5.953987 7.824948 30 C 6.759533 10.294759 13.392334 7.157876 8.808461 31 C 8.184087 11.681111 14.638913 8.382088 10.048495 32 H 2.797450 2.361089 6.092764 3.311147 4.052531 33 H 3.241725 3.883385 7.410435 2.565849 2.075255 34 H 3.293168 2.292695 6.379932 3.357239 2.058589 35 H 4.400684 4.958845 6.931888 2.533335 5.181088 36 H 4.822419 3.918323 5.456512 3.125511 5.120331 37 H 3.893455 4.632055 7.088368 3.854930 5.911119 38 H 5.145225 4.566423 6.340697 0.976644 2.465659 39 H 6.426914 4.495215 4.501535 2.331754 3.833086 40 H 6.972798 2.577338 2.611558 5.841825 5.044198 41 H 8.346996 5.199734 2.600997 4.762142 5.369350 42 H 5.780640 3.092721 5.749146 4.832916 2.128637 43 H 2.449416 6.824758 11.106475 6.073577 6.613236 44 H 7.958330 6.125995 6.627450 4.578676 3.128730 45 H 4.435366 8.713584 12.651215 6.959345 8.008998 46 H 4.893292 7.393061 10.047440 3.846425 5.986290 47 H 6.780829 10.862107 14.484279 8.413329 9.692258 48 H 7.109438 9.856209 12.292659 6.110796 8.123021 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985046 2.255330 0.000000 9 N 7.602955 10.708615 12.824588 0.000000 10 C 3.191124 2.945120 4.383063 10.307875 0.000000 11 C 2.483664 4.439017 5.825758 10.025287 1.556553 12 C 3.571668 2.419601 3.596770 10.384743 1.549791 13 C 4.631379 3.311412 4.125767 11.733300 1.531780 14 C 3.005307 5.365013 6.865201 10.069469 2.546772 15 C 1.297557 4.891396 6.464119 8.861604 2.529175 16 C 5.501060 4.152133 4.297587 12.858761 2.570171 17 C 5.440751 3.592330 4.418355 12.084937 2.544919 18 C 1.375819 5.982477 7.793487 6.859209 4.382316 19 C 6.832178 5.042017 4.744562 14.146505 3.860738 20 C 6.783100 4.579551 4.853621 13.434256 3.840023 21 C 6.065247 2.199277 1.324105 12.360327 3.507250 22 C 2.314948 6.420897 7.942940 7.768043 4.753036 23 C 7.360782 5.196075 4.986778 14.384178 4.326845 24 C 2.448970 6.709129 8.678066 5.391745 5.484663 25 C 6.430839 1.323535 1.353612 11.832566 4.039357 26 C 3.734750 7.909694 9.798989 4.832229 6.781620 27 C 2.827972 6.495395 8.631515 4.832498 5.530243 28 C 4.870164 8.771597 10.742730 3.509811 7.876574 29 C 4.212081 7.515455 9.685279 3.509885 6.823807 30 C 5.063464 8.597898 10.693295 2.592093 7.897528 31 C 6.457866 9.732503 11.845269 1.163531 9.213751 32 H 3.327937 4.925421 5.933470 10.929981 2.141521 33 H 2.999036 2.717505 4.209075 9.417913 2.165548 34 H 4.022438 3.298834 3.917536 11.047848 2.202771 35 H 2.764326 5.292280 7.051371 9.268679 2.819046 36 H 4.039497 5.460162 6.747506 11.021508 2.763135 37 H 3.252197 6.374542 7.830121 10.137883 3.497058 38 H 3.752268 1.945366 4.033805 9.614915 1.929741 39 H 5.198976 3.496362 4.752021 11.357763 2.709139 40 H 7.576609 5.867034 5.273897 15.005173 4.724269 41 H 7.518786 5.168983 5.457140 13.820708 4.711580 42 H 6.402818 3.227060 2.154165 12.972668 3.908189 43 H 3.358826 7.255772 8.682400 7.738200 5.766139 44 H 7.142336 2.102566 2.149662 12.019724 4.873394 45 H 4.093846 8.330729 10.071623 5.636195 7.082019 46 H 2.452237 5.727662 7.916845 5.653465 4.738226 47 H 5.836953 9.732949 11.645727 3.491017 8.861984 48 H 4.845882 7.644050 9.863191 3.491092 7.148453 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486769 17 C 3.560774 3.635428 1.395885 3.611166 4.890498 18 C 3.665164 4.403776 5.861123 4.277688 2.217222 19 C 4.445705 4.370803 2.449854 4.851786 5.829123 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803706 2.523870 3.402000 5.991534 5.400926 22 C 3.912917 4.503583 6.154379 4.781120 2.437235 23 C 5.074265 5.062726 2.795203 5.183456 6.522001 24 C 4.924504 5.527319 6.982491 5.318026 3.578016 25 C 5.570220 3.465677 4.006417 6.469713 6.135865 26 C 6.153946 6.679931 8.288184 6.583052 4.722115 27 C 5.200568 5.762625 6.971118 5.365747 4.115717 28 C 7.344185 7.806664 9.382505 7.655696 5.970254 29 C 6.562175 7.034749 8.236540 6.632442 5.501237 30 C 7.522262 7.964055 9.362693 7.679833 6.298477 31 C 8.895427 9.286758 10.656458 8.982916 7.708679 32 H 1.094787 2.806604 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455583 4.187908 2.617944 34 H 2.745377 1.088794 2.861094 4.219336 3.076709 35 H 2.163940 4.187559 3.522359 1.090994 2.739771 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728872 39 H 3.745766 3.881456 2.131143 3.614359 4.907272 40 H 5.161828 5.049957 3.426965 5.636669 6.479467 41 H 5.623756 5.704729 3.426533 5.379607 7.006920 42 H 4.969319 2.862405 3.711428 6.238334 5.568108 43 H 4.949667 5.363942 7.153190 5.830701 3.498211 44 H 6.419488 4.448424 4.798478 7.183209 6.978387 45 H 6.339649 6.866884 8.569950 6.883355 4.849165 46 H 4.546817 5.147810 6.111176 4.615915 3.708899 47 H 8.285539 8.718615 10.374652 8.627675 6.868263 48 H 7.027455 7.462329 8.476187 6.967854 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620365 6.751626 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096621 2.428506 0.000000 21 C 3.439577 4.090583 6.840098 4.147087 4.710085 22 C 6.648416 7.243108 1.373371 8.011242 8.523768 23 C 2.370386 2.387640 8.613774 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602650 4.080851 7.279431 5.197958 4.728850 26 C 9.106527 9.076489 2.508205 10.473300 10.449348 27 C 8.053277 7.460676 2.478545 9.350380 8.835407 28 C 10.292849 10.057032 3.777479 11.649383 11.439939 29 C 9.369553 8.619361 3.758526 10.646395 9.979763 30 C 10.413990 9.856068 4.267157 11.731387 11.230696 31 C 11.753571 11.064910 5.695692 13.054037 12.426613 32 H 2.755103 3.856809 4.315360 3.989102 4.830078 33 H 4.123331 4.468717 3.612502 5.446812 5.718652 34 H 2.909212 4.161339 4.713272 4.189209 5.156162 35 H 4.551092 3.809522 4.075133 5.572793 4.968534 36 H 3.362496 2.986335 5.339820 4.149278 3.837070 37 H 4.553002 4.616686 4.323596 5.522056 5.572668 38 H 3.982395 2.866324 4.858342 5.029646 4.178774 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857330 3.404479 1.084606 42 H 3.347712 4.591186 7.109601 3.980425 5.090104 43 H 7.567207 8.278960 2.219678 8.921790 9.548358 44 H 5.483419 4.605822 7.994873 5.958146 5.140175 45 H 9.245723 9.484176 2.740928 10.617955 10.833670 46 H 7.274400 6.487874 2.665988 8.525311 7.850753 47 H 11.234231 11.094216 4.655315 12.600590 12.476497 48 H 9.696828 8.688768 4.628170 10.915100 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853813 0.000000 23 C 4.711882 8.834995 0.000000 24 C 7.859906 2.536360 9.745296 0.000000 25 C 2.089800 7.649695 5.229684 8.000085 0.000000 26 C 8.956141 3.029970 11.059048 1.403609 9.169447 27 C 7.982739 3.768181 9.669796 1.403615 7.768206 28 C 10.003106 4.411596 12.148168 2.425137 10.004574 29 C 9.138552 4.951273 10.892318 2.425993 8.732617 30 C 10.088180 5.212571 12.075768 2.799652 9.808568 31 C 11.323491 6.617430 13.335114 4.228213 10.894383 32 H 4.797785 4.233792 4.856989 5.688929 5.924565 33 H 3.247338 3.775196 6.101399 4.630880 3.889929 34 H 2.645799 4.497212 5.139897 5.981288 4.132591 35 H 6.304744 4.871477 5.719493 4.864052 6.452094 36 H 5.961837 5.803193 4.323035 6.375248 6.415441 37 H 6.876152 4.697798 5.948928 5.370466 7.496861 38 H 3.671175 5.579686 5.076069 5.536365 3.129330 39 H 4.554640 7.206482 3.375042 7.309910 4.103657 40 H 4.637367 8.530623 2.164082 9.965338 5.932459 41 H 5.520196 9.390009 2.146713 9.746080 5.204362 42 H 1.080769 6.922274 4.803366 8.247424 3.149698 43 H 7.584212 1.081200 9.807874 2.945859 8.443360 44 H 3.135141 8.478640 5.778246 8.578739 1.081214 45 H 9.135226 2.738686 11.322549 2.164548 9.573026 46 H 7.324636 4.028951 8.748529 2.148133 7.000883 47 H 10.886018 5.076698 13.148445 3.409854 10.946948 48 H 9.440804 5.892831 11.027260 3.411061 8.806002 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810351 6.134350 8.076461 7.512711 8.386275 33 H 5.731519 4.910539 6.825347 6.149760 7.007727 34 H 7.024371 6.427573 8.244145 7.740418 8.562642 35 H 6.187684 4.660743 7.125547 5.841372 6.979674 36 H 7.661100 6.340283 8.715457 7.574307 8.680292 37 H 6.510431 5.573873 7.606964 6.818141 7.743855 38 H 6.874733 5.163529 7.721806 6.239502 7.448180 39 H 8.704005 6.881466 9.575349 7.946206 9.241389 40 H 11.149881 10.190492 12.375362 11.514550 12.545505 41 H 11.133035 9.363880 12.047856 10.426334 11.729276 42 H 9.279001 8.530659 10.407906 9.744424 10.622063 43 H 2.927626 4.311130 4.259504 5.312232 5.292659 44 H 9.750774 8.196503 10.477613 9.042417 10.155636 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159931 48 H 3.878405 2.150587 3.413128 1.085338 2.158903 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322574 3.301125 0.000000 34 H 9.925574 2.578087 1.778482 0.000000 35 H 8.218939 3.061667 4.289300 4.727587 0.000000 36 H 9.955203 2.501238 4.743044 4.520135 1.775669 37 H 9.049730 2.483912 4.905945 4.855760 1.774302 38 H 8.613341 4.033232 2.566552 3.473928 3.486813 39 H 10.381136 4.310106 4.507686 4.621381 3.490813 40 H 13.895147 4.521075 6.126002 4.662602 6.452906 41 H 12.859393 5.808305 6.570000 6.159630 5.525932 42 H 11.905201 4.726796 3.641128 2.544267 6.711844 43 H 6.626691 5.172364 4.590698 5.262705 5.934193 44 H 11.147121 6.857668 4.779879 5.184206 7.047445 45 H 4.583094 6.842700 5.943329 7.047361 6.647507 46 H 4.597680 5.562929 4.412261 5.915278 3.817428 47 H 2.673674 8.957276 7.720324 9.090124 8.141660 48 H 2.673386 8.041524 6.636351 8.266551 6.066341 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821820 0.000000 39 H 3.133481 4.671956 2.394815 0.000000 40 H 4.961520 6.181007 6.006832 4.954202 0.000000 41 H 4.504960 6.274168 4.731748 2.501128 4.303173 42 H 6.195792 7.016027 4.496749 5.225011 4.233956 43 H 6.849213 5.674948 6.556664 8.261190 9.375899 44 H 7.091612 8.242637 3.648085 4.460352 6.723908 45 H 7.970112 6.712361 7.409520 9.223189 11.207064 46 H 5.513593 4.974485 4.242503 5.853901 9.416099 47 H 9.700372 8.515589 8.757373 10.637756 13.290266 48 H 7.821801 7.237730 6.324352 7.910290 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989928 0.000000 43 H 10.432902 7.586882 0.000000 44 H 5.409530 4.166842 9.274827 0.000000 45 H 11.589670 9.337585 2.281333 10.236715 0.000000 46 H 8.334578 7.935189 4.777528 7.400666 4.298856 47 H 13.105022 11.246231 4.716264 11.429144 2.459480 48 H 10.351817 10.135775 6.332067 8.995469 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1939911695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1397314692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2216. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3421 3130. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2216. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3092 1663. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001076 -0.000001653 -0.000001410 2 9 0.000000667 -0.000001241 0.000001082 3 9 -0.000000761 0.000000878 0.000002652 4 8 -0.000000546 0.000000562 0.000000363 5 7 0.000000402 -0.000000522 0.000002620 6 7 0.000000203 -0.000000201 -0.000001227 7 7 -0.000000362 0.000000054 0.000002772 8 7 0.000000432 -0.000000326 0.000003849 9 7 -0.000000840 0.000001217 -0.000003384 10 6 0.000000040 0.000000018 0.000000741 11 6 0.000000271 -0.000000385 -0.000000730 12 6 0.000000655 -0.000000490 0.000001275 13 6 -0.000000131 0.000000195 0.000000803 14 6 -0.000000459 0.000000493 -0.000001173 15 6 0.000000463 -0.000000639 -0.000001030 16 6 0.000000158 -0.000000378 0.000001504 17 6 -0.000000832 0.000001133 0.000001393 18 6 0.000000464 -0.000000598 -0.000001850 19 6 0.000000050 -0.000000175 0.000001879 20 6 -0.000001035 0.000001335 0.000002058 21 6 0.000000758 -0.000001145 0.000002906 22 6 0.000001203 -0.000001659 -0.000001990 23 6 -0.000000276 0.000000713 0.000002120 24 6 0.000000164 -0.000000236 -0.000002227 25 6 -0.000000468 0.000000548 0.000003797 26 6 0.000000730 -0.000000772 -0.000002731 27 6 -0.000000401 0.000000617 -0.000002100 28 6 0.000000248 -0.000000471 -0.000002903 29 6 -0.000000867 0.000000941 -0.000002137 30 6 -0.000000249 0.000000526 -0.000002889 31 6 -0.000000511 0.000000902 -0.000003122 32 1 0.000000634 -0.000000711 -0.000000606 33 1 0.000000524 -0.000000828 0.000000920 34 1 0.000000910 -0.000001347 0.000001054 35 1 -0.000000682 0.000001134 -0.000001349 36 1 -0.000000573 0.000000844 -0.000000871 37 1 -0.000000241 0.000000392 -0.000002095 38 1 -0.000000650 0.000000858 0.000001272 39 1 -0.000001134 0.000001594 0.000001388 40 1 0.000000459 -0.000000686 0.000002037 41 1 -0.000001463 0.000001999 0.000002264 42 1 0.000000977 -0.000001450 0.000003096 43 1 0.000001597 -0.000002124 -0.000002226 44 1 -0.000000587 0.000000712 0.000004233 45 1 0.000001076 -0.000001469 -0.000003058 46 1 -0.000000549 0.000000946 -0.000001411 47 1 0.000000621 -0.000000766 -0.000003523 48 1 -0.000001166 0.000001662 -0.000002035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004233 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000087 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= 1.82D-11 DEPred=-2.52D-11 R=-7.23D-01 Trust test=-7.23D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-7.97016284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 -0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25272 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 -0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00001 -0.00001 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85307 -0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34133 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00001 0.00001 3.00614 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 D11 1.06825 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0.00000 0.00000 0.02247 D103 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 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 0.000031 0.000004 NO Predicted change in Energy=-1.715660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633121 2.627140 2 9 0 -3.562618 -1.017878 1.751505 3 9 0 -6.953655 -0.906185 -1.480700 4 8 0 -0.769906 0.275551 -1.203632 5 7 0 -2.138745 1.986182 0.763988 6 7 0 1.556314 -1.068443 0.257638 7 7 0 -1.855254 2.696685 -0.349372 8 7 0 -3.726380 3.486135 0.631530 9 7 0 8.613568 0.928104 -1.745831 10 6 0 -1.497814 -0.216165 -0.101790 11 6 0 -0.873093 -1.582563 0.305074 12 6 0 -1.381774 0.793730 1.068038 13 6 0 -2.971744 -0.418644 -0.466322 14 6 0 -0.802278 -2.536249 -0.888863 15 6 0 0.489298 -1.406001 0.914285 16 6 0 -3.934334 -0.803304 0.467791 17 6 0 -3.417790 -0.208306 -1.772192 18 6 0 2.655890 -0.964237 1.077974 19 6 0 -5.274497 -0.973794 0.158918 20 6 0 -4.752358 -0.368218 -2.134179 21 6 0 -3.260872 2.458883 1.325294 22 6 0 2.411827 -1.233731 2.402343 23 6 0 -5.660373 -0.748570 -1.155946 24 6 0 3.943022 -0.572128 0.491625 25 6 0 -2.836142 3.584631 -0.383378 26 6 0 5.139557 -0.645153 1.221754 27 6 0 3.982842 -0.109124 -0.832829 28 6 0 6.342452 -0.258850 0.652493 29 6 0 5.180357 0.278339 -1.413932 30 6 0 6.367812 0.206439 -0.671250 31 6 0 7.605532 0.604007 -1.263513 32 1 0 -1.531104 -2.008900 1.069153 33 1 0 -0.331254 1.063733 1.198442 34 1 0 -1.765294 0.383518 2.000835 35 1 0 -0.133752 -2.135247 -1.652105 36 1 0 -1.794008 -2.674819 -1.327433 37 1 0 -0.424512 -3.511290 -0.570388 38 1 0 -0.985365 1.225217 -1.278104 39 1 0 -2.686365 0.082949 -2.517842 40 1 0 -5.988727 -1.269221 0.918749 41 1 0 -5.088821 -0.202984 -3.151952 42 1 0 -3.686952 2.036007 2.224012 43 1 0 3.095120 -1.209380 3.239906 44 1 0 -2.900649 4.328062 -1.165793 45 1 0 5.137219 -1.017714 2.241085 46 1 0 3.057366 -0.055741 -1.396082 47 1 0 7.264109 -0.319672 1.222203 48 1 0 5.203991 0.638280 -2.437574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454821 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545748 4.266736 6.301748 0.000000 5 N 4.998356 3.467994 6.048783 2.944742 0.000000 6 N 2.562173 5.332697 8.687216 3.058256 4.820848 7 N 5.869886 4.596385 6.344626 2.787406 1.350834 8 N 7.094545 4.644061 5.845451 4.734597 2.188148 9 N 9.345254 12.817086 15.677160 9.421750 11.091931 10 C 3.815817 2.888055 5.669543 1.409145 2.451672 11 C 2.840293 3.105572 6.373360 2.395711 3.814238 12 C 3.593759 2.916356 6.358588 2.409020 1.444781 13 C 4.998345 2.372124 4.137907 2.423556 2.826790 14 C 3.952735 4.110531 6.391152 2.829549 4.997043 15 C 1.749197 4.155670 7.834750 2.983083 4.293728 16 C 5.234940 1.353564 3.594928 3.737806 3.330632 17 C 6.233201 3.618401 3.615846 2.751122 3.589421 18 C 2.536747 6.255107 9.944523 4.298707 5.638446 19 C 6.554626 2.338548 2.347870 4.869163 4.354367 20 C 7.394291 4.115347 2.358422 4.140082 4.557800 21 C 5.883944 3.515761 5.730090 4.167412 1.340777 22 C 1.712541 6.013665 10.143844 5.040279 5.810314 23 C 7.505854 3.595326 1.342717 4.996775 4.854573 24 C 3.975753 7.623688 11.078774 5.079778 6.603560 25 C 7.016623 5.125289 6.190756 3.986497 2.087547 26 C 4.702805 8.726248 12.394240 6.453832 7.752880 27 C 4.966828 8.027364 10.984627 4.782686 6.664379 28 C 6.077177 9.994717 13.481692 7.369967 8.774012 29 C 6.285540 9.388278 12.191875 5.953978 7.824916 30 C 6.759532 10.294762 13.392335 7.157878 8.808455 31 C 8.184086 11.681114 14.638914 8.382090 10.048487 32 H 2.797449 2.361097 6.092766 3.311146 4.052534 33 H 3.241737 3.883387 7.410437 2.565854 2.075255 34 H 3.293182 2.292695 6.379930 3.357240 2.058588 35 H 4.400681 4.958850 6.931887 2.533331 5.181088 36 H 4.822415 3.918328 5.456512 3.125508 5.120333 37 H 3.893447 4.632062 7.088368 3.854928 5.911121 38 H 5.145235 4.566425 6.340695 0.976644 2.465662 39 H 6.426915 4.495215 4.501535 2.331750 3.833091 40 H 6.972803 2.577336 2.611558 5.841825 5.044201 41 H 8.346999 5.199734 2.600997 4.762139 5.369356 42 H 5.780655 3.092724 5.749151 4.832919 2.128638 43 H 2.449418 6.824770 11.106481 6.073588 6.613253 44 H 7.958343 6.126003 6.627471 4.578683 3.128731 45 H 4.435367 8.713601 12.651220 6.959363 8.009048 46 H 4.893290 7.393050 10.047435 3.846401 5.986227 47 H 6.780830 10.862121 14.484285 8.413345 9.692295 48 H 7.109436 9.856199 12.292654 6.110779 8.122967 6 7 8 9 10 6 N 0.000000 7 N 5.116977 0.000000 8 N 6.985044 2.255330 0.000000 9 N 7.602955 10.708604 12.824573 0.000000 10 C 3.191123 2.945124 4.383069 10.307874 0.000000 11 C 2.483664 4.439021 5.825764 10.025287 1.556553 12 C 3.571666 2.419602 3.596771 10.384737 1.549791 13 C 4.631378 3.311420 4.125780 11.733299 1.531780 14 C 3.005308 5.365017 6.865208 10.069473 2.546771 15 C 1.297557 4.891399 6.464123 8.861604 2.529176 16 C 5.501062 4.152139 4.297598 12.858761 2.570172 17 C 5.440750 3.592340 4.418371 12.084937 2.544919 18 C 1.375819 5.982482 7.793491 6.859209 4.382318 19 C 6.832180 5.042023 4.744575 14.146505 3.860739 20 C 6.783100 4.579561 4.853639 13.434256 3.840023 21 C 6.065245 2.199277 1.324105 12.360316 3.507253 22 C 2.314948 6.420910 7.942953 7.768042 4.753043 23 C 7.360782 5.196083 4.986795 14.384178 4.326846 24 C 2.448970 6.709129 8.678064 5.391744 5.484664 25 C 6.430838 1.323535 1.353611 11.832551 4.039364 26 C 3.734746 7.909722 9.799018 4.832230 6.781630 27 C 2.827976 6.495357 8.631474 4.832498 5.530232 28 C 4.870161 8.771619 10.742753 3.509812 7.876582 29 C 4.212084 7.515418 9.685238 3.509884 6.823798 30 C 5.063464 8.597892 10.693285 2.592093 7.897528 31 C 6.457866 9.732493 11.845256 1.163531 9.213750 32 H 3.327937 4.925426 5.933478 10.929981 2.141521 33 H 2.999033 2.717506 4.209074 9.417907 2.165549 34 H 4.022438 3.298834 3.917536 11.047843 2.202770 35 H 2.764328 5.292282 7.051376 9.268684 2.819045 36 H 4.039499 5.460166 6.747515 11.021513 2.763134 37 H 3.252199 6.374546 7.830128 10.137888 3.497058 38 H 3.752268 1.945371 4.033809 9.614913 1.929741 39 H 5.198972 3.496373 4.752036 11.357762 2.709137 40 H 7.576610 5.867039 5.273909 15.005174 4.724270 41 H 7.518785 5.168993 5.457158 13.820708 4.711580 42 H 6.402818 3.227060 2.154164 12.972659 3.908192 43 H 3.358825 7.255788 8.682416 7.738196 5.766147 44 H 7.142335 2.102566 2.149661 12.019706 4.873402 45 H 4.093839 8.330781 10.071679 5.636196 7.082034 46 H 2.452246 5.727590 7.916774 5.653464 4.738205 47 H 5.836949 9.732988 11.645769 3.491018 8.861996 48 H 4.845887 7.643988 9.863123 3.491092 7.148437 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891949 3.854836 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827974 4.486771 17 C 3.560773 3.635430 1.395885 3.611162 4.890498 18 C 3.665163 4.403780 5.861125 4.277686 2.217222 19 C 4.445708 4.370805 2.449855 4.851788 5.829126 20 C 4.740599 4.792197 2.440261 4.674858 6.151835 21 C 4.803709 2.523871 3.402006 5.991537 5.400929 22 C 3.912917 4.503596 6.154384 4.781116 2.437235 23 C 5.074266 5.062727 2.795202 5.183456 6.522002 24 C 4.924504 5.527320 6.982493 5.318025 3.578016 25 C 5.570226 3.465678 4.006430 6.469721 6.135869 26 C 6.153942 6.679953 8.288191 6.583036 4.722112 27 C 5.200572 5.762599 6.971112 5.365767 4.115720 28 C 7.344182 7.806681 9.382512 7.655684 5.970252 29 C 6.562178 7.034725 8.236534 6.632460 5.501239 30 C 7.522262 7.964051 9.362693 7.679836 6.298477 31 C 8.895428 9.286754 10.656458 8.982920 7.708679 32 H 1.094787 2.806606 2.638568 2.154788 2.114117 33 H 2.845097 1.092474 3.455585 4.187908 2.617945 34 H 2.745378 1.088793 2.861093 4.219336 3.076711 35 H 2.163939 4.187558 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007953 1.093088 2.733412 38 H 3.225320 2.418203 2.703141 3.785982 3.728875 39 H 3.745763 3.881456 2.131142 3.614353 4.907270 40 H 5.161831 5.049958 3.426965 5.636672 6.479470 41 H 5.623755 5.704731 3.426533 5.379604 7.006920 42 H 4.969324 2.862407 3.711433 6.238338 5.568112 43 H 4.949668 5.363957 7.153197 5.830697 3.498211 44 H 6.419495 4.448425 4.798493 7.183218 6.978391 45 H 6.339640 6.866923 8.569960 6.883324 4.849159 46 H 4.546825 5.147761 6.111163 4.615955 3.708904 47 H 8.285534 8.718643 10.374662 8.627655 6.868260 48 H 7.027461 7.462290 8.476176 6.967884 6.135338 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620368 6.751628 0.000000 19 C 1.385823 2.786130 7.983470 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439582 4.090591 6.840102 4.147094 4.710093 22 C 6.648422 7.243113 1.373371 8.011248 8.523772 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880783 7.709655 1.467740 9.232263 9.085485 25 C 4.602662 4.080869 7.279434 5.197971 4.728869 26 C 9.106535 9.076494 2.508205 10.473306 10.449352 27 C 8.053271 7.460670 2.478545 9.350376 8.835404 28 C 10.292856 10.057037 3.777478 11.649389 11.439943 29 C 9.369548 8.619356 3.758526 10.646391 9.979760 30 C 10.413991 9.856069 4.267156 11.731388 11.230697 31 C 11.753572 11.064910 5.695692 13.054038 12.426613 32 H 2.755107 3.856808 4.315358 3.989105 4.830077 33 H 4.123332 4.468720 3.612506 5.446813 5.718654 34 H 2.909210 4.161338 4.713277 4.189207 5.156161 35 H 4.551094 3.809519 4.075131 5.572794 4.968532 36 H 3.362498 2.986331 5.339819 4.149280 3.837067 37 H 4.553005 4.616683 4.323593 5.522059 5.572665 38 H 3.982395 2.866322 4.858349 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347716 4.591192 7.109607 3.980429 5.090110 43 H 7.567215 8.278966 2.219677 8.921797 9.548363 44 H 5.483432 4.605843 7.994876 5.958162 5.140199 45 H 9.245735 9.484183 2.740927 10.617965 10.833675 46 H 7.274389 6.487864 2.665989 8.525302 7.850745 47 H 11.234241 11.094223 4.655314 12.600599 12.476503 48 H 9.696819 8.688760 4.628169 10.915093 10.011691 21 22 23 24 25 21 C 0.000000 22 C 6.853827 0.000000 23 C 4.711890 8.834999 0.000000 24 C 7.859906 2.536360 9.745296 0.000000 25 C 2.089800 7.649708 5.229701 8.000083 0.000000 26 C 8.956170 3.029972 11.059052 1.403609 9.169477 27 C 7.982703 3.768178 9.669793 1.403615 7.768164 28 C 10.003128 4.411597 12.148172 2.425137 10.004597 29 C 9.138516 4.951269 10.892314 2.425992 8.732575 30 C 10.088174 5.212569 12.075769 2.799652 9.808558 31 C 11.323481 6.617428 13.335114 4.228213 10.894371 32 H 4.797790 4.233791 4.856991 5.688928 5.924573 33 H 3.247337 3.775210 6.101401 4.630881 3.889929 34 H 2.645798 4.497226 5.139895 5.981291 4.132591 35 H 6.304745 4.871473 5.719492 4.864051 6.452099 36 H 5.961841 5.803190 4.323034 6.375248 6.415451 37 H 6.876156 4.697789 5.948928 5.370465 7.496869 38 H 3.671178 5.579698 5.076067 5.536369 3.129336 39 H 4.554647 7.206485 3.375042 7.309910 4.103675 40 H 4.637373 8.530628 2.164082 9.965340 5.932471 41 H 5.520205 9.390013 2.146713 9.746081 5.204382 42 H 1.080769 6.922290 4.803371 8.247425 3.149698 43 H 7.584229 1.081200 9.807880 2.945857 8.443376 44 H 3.135141 8.478652 5.778266 8.578737 1.081214 45 H 9.135280 2.738691 11.322555 2.164548 9.573081 46 H 7.324572 4.028947 8.748522 2.148134 7.000808 47 H 10.886057 5.076700 13.148452 3.409854 10.946989 48 H 9.440746 5.892826 11.027253 3.411061 8.805932 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810346 6.134352 8.076457 7.512714 8.386274 33 H 5.731545 4.910507 6.825367 6.149731 7.007723 34 H 7.024393 6.427551 8.244162 7.740398 8.562640 35 H 6.187667 4.660765 7.125535 5.841393 6.979677 36 H 7.661085 6.340301 8.715446 7.574324 8.680295 37 H 6.510405 5.573901 7.606944 6.818167 7.743858 38 H 6.874754 5.163508 7.721824 6.239483 7.448180 39 H 8.704008 6.881459 9.575353 7.946200 9.241388 40 H 11.149887 10.190488 12.375368 11.514546 12.545506 41 H 11.133038 9.363878 12.047859 10.426331 11.729277 42 H 9.279030 8.530627 10.407929 9.744393 10.622059 43 H 2.927629 4.311123 4.259505 5.312224 5.292654 44 H 9.750804 8.196459 10.477636 9.042372 10.155625 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322568 3.301125 0.000000 34 H 9.925571 2.578088 1.778482 0.000000 35 H 8.218943 3.061666 4.289300 4.727586 0.000000 36 H 9.955207 2.501237 4.743044 4.520134 1.775669 37 H 9.049735 2.483912 4.905945 4.855761 1.774303 38 H 8.613340 4.033232 2.566558 3.473930 3.486809 39 H 10.381136 4.310103 4.507688 4.621380 3.490806 40 H 13.895148 4.521079 6.126002 4.662600 6.452909 41 H 12.859394 5.808305 6.570003 6.159628 5.525929 42 H 11.905194 4.726802 3.641129 2.544268 6.711846 43 H 6.626686 5.172363 4.590714 5.262722 5.934189 44 H 11.147106 6.857676 4.779879 5.184206 7.047452 45 H 4.583095 6.842690 5.943376 7.047401 6.647476 46 H 4.597680 5.562936 4.412201 5.915237 3.817475 47 H 2.673675 8.957270 7.720357 9.090152 8.141640 48 H 2.673386 8.041529 6.636306 8.266517 6.066375 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133474 4.671950 2.394813 0.000000 40 H 4.961523 6.181011 6.006831 4.954202 0.000000 41 H 4.504956 6.274164 4.731745 2.501129 4.303173 42 H 6.195796 7.016032 4.496751 5.225016 4.233960 43 H 6.849209 5.674939 6.556679 8.261194 9.375907 44 H 7.091624 8.242646 3.648092 4.460374 6.723921 45 H 7.970083 6.712313 7.409553 9.223194 11.207074 46 H 5.513629 4.974541 4.242457 5.853889 9.416091 47 H 9.700353 8.515556 8.757400 10.637762 13.290275 48 H 7.821830 7.237773 6.324317 7.910281 11.839780 41 42 43 44 45 41 H 0.000000 42 H 5.989934 0.000000 43 H 10.432907 7.586902 0.000000 44 H 5.409556 4.166841 9.274842 0.000000 45 H 11.589673 9.337639 2.281347 10.236771 0.000000 46 H 8.334573 7.935131 4.777519 7.400588 4.298857 47 H 13.105027 11.246270 4.716267 11.429186 2.459481 48 H 10.351813 10.135723 6.332058 8.995394 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865697 0.0628065 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1929320410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1386724118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2828 2637. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1354 252. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001392 -0.000001807 -0.000001406 2 9 0.000000980 -0.000001162 0.000000952 3 9 -0.000000589 0.000000887 0.000002693 4 8 -0.000000539 0.000000950 0.000000737 5 7 0.000000310 -0.000000613 0.000002072 6 7 0.000000094 -0.000000109 -0.000001556 7 7 -0.000000002 0.000000340 0.000002585 8 7 0.000000151 -0.000000568 0.000004236 9 7 -0.000000794 0.000001218 -0.000003370 10 6 -0.000000096 0.000000047 0.000000455 11 6 0.000000070 -0.000000055 -0.000000484 12 6 0.000000373 -0.000000934 0.000001121 13 6 -0.000000282 0.000000327 0.000001419 14 6 -0.000000302 0.000000603 -0.000001352 15 6 0.000000435 -0.000000589 -0.000001162 16 6 0.000000288 -0.000000356 0.000001208 17 6 -0.000000803 0.000001091 0.000001563 18 6 0.000000552 -0.000000820 -0.000001856 19 6 0.000000159 -0.000000170 0.000001837 20 6 -0.000000937 0.000001333 0.000001952 21 6 0.000000472 -0.000000714 0.000003361 22 6 0.000001087 -0.000001460 -0.000001805 23 6 -0.000000741 0.000000676 0.000002201 24 6 0.000000343 -0.000000348 -0.000002134 25 6 -0.000000042 -0.000000091 0.000003589 26 6 0.000000468 -0.000000750 -0.000002837 27 6 -0.000000355 0.000000542 -0.000001750 28 6 0.000000359 -0.000000307 -0.000003238 29 6 -0.000000465 0.000000978 -0.000002252 30 6 -0.000000361 0.000000468 -0.000002749 31 6 -0.000000645 0.000000878 -0.000003112 32 1 0.000000436 -0.000000746 -0.000000545 33 1 0.000000585 -0.000000777 0.000000848 34 1 0.000000958 -0.000001348 0.000001136 35 1 -0.000000788 0.000001007 -0.000001273 36 1 -0.000000584 0.000000833 -0.000000901 37 1 -0.000000204 0.000000327 -0.000002055 38 1 -0.000000552 0.000000769 0.000001315 39 1 -0.000001188 0.000001618 0.000001288 40 1 0.000000440 -0.000000670 0.000001940 41 1 -0.000001454 0.000002000 0.000002261 42 1 0.000001070 -0.000001552 0.000003054 43 1 0.000001477 -0.000002086 -0.000002190 44 1 -0.000000563 0.000000729 0.000004197 45 1 0.000001051 -0.000001397 -0.000003008 46 1 -0.000000716 0.000000916 -0.000001451 47 1 0.000000553 -0.000000720 -0.000003596 48 1 -0.000001104 0.000001612 -0.000001937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001457 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 0.000000076 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= -6.87D-11 DEPred=-1.72D-11 R= 4.00D+00 Trust test= 4.00D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-6.95090621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 -0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.587601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633122 2.627134 2 9 0 -3.562613 -1.017892 1.751498 3 9 0 -6.953654 -0.906172 -1.480703 4 8 0 -0.769903 0.275561 -1.203626 5 7 0 -2.138745 1.986175 0.764002 6 7 0 1.556315 -1.068448 0.257633 7 7 0 -1.855256 2.696684 -0.349356 8 7 0 -3.726387 3.486122 0.631548 9 7 0 8.613571 0.928092 -1.745834 10 6 0 -1.497813 -0.216163 -0.101790 11 6 0 -0.873093 -1.582564 0.305066 12 6 0 -1.381773 0.793723 1.068045 13 6 0 -2.971743 -0.418638 -0.466324 14 6 0 -0.802278 -2.536243 -0.888877 15 6 0 0.489297 -1.406005 0.914278 16 6 0 -3.934332 -0.803307 0.467787 17 6 0 -3.417790 -0.208289 -1.772192 18 6 0 2.655889 -0.964237 1.077971 19 6 0 -5.274495 -0.973795 0.158913 20 6 0 -4.752357 -0.368199 -2.134179 21 6 0 -3.260874 2.458871 1.325310 22 6 0 2.411823 -1.233727 2.402341 23 6 0 -5.660372 -0.748559 -1.155948 24 6 0 3.943022 -0.572129 0.491623 25 6 0 -2.836149 3.584624 -0.383360 26 6 0 5.139549 -0.645101 1.221771 27 6 0 3.982852 -0.109180 -0.832849 28 6 0 6.342444 -0.258801 0.652509 29 6 0 5.180367 0.278279 -1.413953 30 6 0 6.367813 0.206432 -0.671253 31 6 0 7.605535 0.603997 -1.263516 32 1 0 -1.531105 -2.008905 1.069142 33 1 0 -0.331253 1.063726 1.198449 34 1 0 -1.765292 0.383506 2.000840 35 1 0 -0.133751 -2.135238 -1.652115 36 1 0 -1.794008 -2.674811 -1.327447 37 1 0 -0.424513 -3.511287 -0.570406 38 1 0 -0.985362 1.225228 -1.278091 39 1 0 -2.686365 0.082972 -2.517839 40 1 0 -5.988725 -1.269228 0.918742 41 1 0 -5.088820 -0.202956 -3.151950 42 1 0 -3.686951 2.035990 2.224027 43 1 0 3.095113 -1.209375 3.239905 44 1 0 -2.900659 4.328057 -1.165773 45 1 0 5.137204 -1.017615 2.241119 46 1 0 3.057381 -0.055836 -1.396116 47 1 0 7.264095 -0.319581 1.222234 48 1 0 5.204008 0.638178 -2.437610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545740 4.266733 6.301750 0.000000 5 N 4.998343 3.467992 6.048779 2.944739 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820850 7 N 5.869874 4.596381 6.344618 2.787401 1.350834 8 N 7.094532 4.644055 5.845435 4.734593 2.188148 9 N 9.345255 12.817084 15.677160 9.421750 11.091939 10 C 3.815811 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395711 3.814236 12 C 3.593747 2.916354 6.358587 2.409018 1.444781 13 C 4.998340 2.372123 4.137907 2.423557 2.826785 14 C 3.952738 4.110525 6.391152 2.829551 4.997041 15 C 1.749197 4.155665 7.834749 2.983080 4.293725 16 C 5.234935 1.353564 3.594927 3.737806 3.330629 17 C 6.233198 3.618400 3.615846 2.751124 3.589416 18 C 2.536747 6.255101 9.944522 4.298701 5.638442 19 C 6.554621 2.338549 2.347869 4.869163 4.354363 20 C 7.394288 4.115347 2.358422 4.140085 4.557795 21 C 5.883931 3.515759 5.730083 4.167409 1.340777 22 C 1.712540 6.013656 10.143840 5.040270 5.810300 23 C 7.505851 3.595327 1.342716 4.996778 4.854569 24 C 3.975753 7.623683 11.078773 5.079774 6.603559 25 C 7.016610 5.125283 6.190740 3.986491 2.087547 26 C 4.702805 8.726237 12.394236 6.453820 7.752853 27 C 4.966829 8.027369 10.984629 4.782695 6.664412 28 C 6.077176 9.994707 13.481689 7.369956 8.773991 29 C 6.285542 9.388282 12.191877 5.953986 7.824947 30 C 6.759533 10.294759 13.392334 7.157876 8.808461 31 C 8.184087 11.681111 14.638913 8.382088 10.048494 32 H 2.797450 2.361089 6.092764 3.311147 4.052531 33 H 3.241725 3.883385 7.410435 2.565849 2.075255 34 H 3.293169 2.292695 6.379931 3.357239 2.058589 35 H 4.400684 4.958845 6.931888 2.533335 5.181088 36 H 4.822419 3.918323 5.456512 3.125511 5.120331 37 H 3.893454 4.632055 7.088368 3.854930 5.911119 38 H 5.145225 4.566423 6.340697 0.976644 2.465659 39 H 6.426914 4.495215 4.501535 2.331754 3.833086 40 H 6.972798 2.577338 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762142 5.369350 42 H 5.780641 3.092723 5.749147 4.832917 2.128637 43 H 2.449416 6.824759 11.106475 6.073578 6.613237 44 H 7.958331 6.125996 6.627451 4.578676 3.128730 45 H 4.435366 8.713584 12.651215 6.959345 8.008999 46 H 4.893292 7.393061 10.047440 3.846424 5.986288 47 H 6.780829 10.862107 14.484280 8.413329 9.692259 48 H 7.109438 9.856209 12.292659 6.110795 8.123019 6 7 8 9 10 6 N 0.000000 7 N 5.116978 0.000000 8 N 6.985046 2.255330 0.000000 9 N 7.602955 10.708614 12.824587 0.000000 10 C 3.191124 2.945120 4.383063 10.307875 0.000000 11 C 2.483664 4.439017 5.825758 10.025287 1.556553 12 C 3.571668 2.419601 3.596770 10.384743 1.549791 13 C 4.631379 3.311413 4.125769 11.733300 1.531780 14 C 3.005307 5.365014 6.865201 10.069470 2.546772 15 C 1.297557 4.891396 6.464120 8.861604 2.529175 16 C 5.501060 4.152133 4.297588 12.858761 2.570171 17 C 5.440751 3.592330 4.418356 12.084937 2.544919 18 C 1.375819 5.982477 7.793487 6.859209 4.382316 19 C 6.832178 5.042017 4.744563 14.146505 3.860738 20 C 6.783100 4.579551 4.853622 13.434256 3.840023 21 C 6.065247 2.199277 1.324105 12.360326 3.507251 22 C 2.314948 6.420897 7.942940 7.768043 4.753037 23 C 7.360782 5.196075 4.986779 14.384178 4.326846 24 C 2.448970 6.709129 8.678065 5.391745 5.484663 25 C 6.430839 1.323535 1.353612 11.832565 4.039358 26 C 3.734749 7.909694 9.798989 4.832229 6.781620 27 C 2.827972 6.495394 8.631513 4.832498 5.530242 28 C 4.870163 8.771597 10.742730 3.509812 7.876574 29 C 4.212081 7.515454 9.685278 3.509885 6.823807 30 C 5.063464 8.597898 10.693294 2.592093 7.897528 31 C 6.457866 9.732502 11.845268 1.163531 9.213751 32 H 3.327937 4.925421 5.933471 10.929981 2.141521 33 H 2.999036 2.717505 4.209075 9.417913 2.165548 34 H 4.022438 3.298834 3.917536 11.047848 2.202771 35 H 2.764326 5.292280 7.051372 9.268679 2.819046 36 H 4.039497 5.460162 6.747507 11.021509 2.763135 37 H 3.252197 6.374542 7.830122 10.137883 3.497058 38 H 3.752268 1.945366 4.033805 9.614915 1.929741 39 H 5.198976 3.496363 4.752022 11.357763 2.709139 40 H 7.576609 5.867034 5.273899 15.005173 4.724269 41 H 7.518787 5.168983 5.457141 13.820708 4.711580 42 H 6.402818 3.227060 2.154165 12.972667 3.908189 43 H 3.358826 7.255773 8.682401 7.738200 5.766139 44 H 7.142336 2.102566 2.149662 12.019723 4.873395 45 H 4.093846 8.330731 10.071624 5.636195 7.082020 46 H 2.452237 5.727659 7.916843 5.653465 4.738225 47 H 5.836952 9.732950 11.645728 3.491017 8.861984 48 H 4.845882 7.644048 9.863188 3.491092 7.148452 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486769 17 C 3.560774 3.635428 1.395885 3.611166 4.890498 18 C 3.665164 4.403776 5.861123 4.277688 2.217222 19 C 4.445705 4.370803 2.449854 4.851786 5.829123 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803706 2.523871 3.402000 5.991534 5.400926 22 C 3.912917 4.503584 6.154379 4.781120 2.437235 23 C 5.074265 5.062726 2.795203 5.183456 6.522002 24 C 4.924504 5.527319 6.982491 5.318025 3.578016 25 C 5.570220 3.465677 4.006418 6.469714 6.135865 26 C 6.153946 6.679932 8.288184 6.583051 4.722115 27 C 5.200568 5.762624 6.971118 5.365748 4.115718 28 C 7.344184 7.806665 9.382506 7.655696 5.970254 29 C 6.562175 7.034748 8.236540 6.632442 5.501237 30 C 7.522262 7.964054 9.362693 7.679833 6.298477 31 C 8.895427 9.286758 10.656458 8.982916 7.708679 32 H 1.094787 2.806604 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455583 4.187908 2.617944 34 H 2.745377 1.088794 2.861094 4.219335 3.076709 35 H 2.163940 4.187559 3.522359 1.090994 2.739771 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728872 39 H 3.745766 3.881456 2.131143 3.614359 4.907272 40 H 5.161828 5.049957 3.426965 5.636669 6.479467 41 H 5.623756 5.704729 3.426533 5.379607 7.006920 42 H 4.969320 2.862405 3.711429 6.238335 5.568108 43 H 4.949667 5.363943 7.153190 5.830701 3.498211 44 H 6.419489 4.448424 4.798479 7.183209 6.978387 45 H 6.339649 6.866885 8.569950 6.883354 4.849164 46 H 4.546817 5.147809 6.111176 4.615916 3.708899 47 H 8.285539 8.718616 10.374652 8.627674 6.868263 48 H 7.027455 7.462328 8.476186 6.967855 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620365 6.751626 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090584 6.840098 4.147088 4.710085 22 C 6.648416 7.243109 1.373371 8.011243 8.523768 23 C 2.370386 2.387640 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602651 4.080852 7.279431 5.197959 4.728851 26 C 9.106527 9.076490 2.508205 10.473300 10.449348 27 C 8.053276 7.460676 2.478545 9.350380 8.835407 28 C 10.292849 10.057032 3.777479 11.649383 11.439939 29 C 9.369552 8.619361 3.758526 10.646395 9.979763 30 C 10.413990 9.856069 4.267157 11.731387 11.230697 31 C 11.753571 11.064910 5.695692 13.054037 12.426613 32 H 2.755103 3.856809 4.315360 3.989103 4.830078 33 H 4.123331 4.468718 3.612502 5.446812 5.718652 34 H 2.909212 4.161339 4.713273 4.189208 5.156162 35 H 4.551092 3.809523 4.075132 5.572793 4.968535 36 H 3.362496 2.986335 5.339820 4.149279 3.837070 37 H 4.553002 4.616686 4.323596 5.522056 5.572668 38 H 3.982395 2.866324 4.858342 5.029646 4.178774 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347713 4.591187 7.109602 3.980426 5.090105 43 H 7.567207 8.278960 2.219678 8.921790 9.548358 44 H 5.483420 4.605823 7.994873 5.958147 5.140176 45 H 9.245724 9.484176 2.740928 10.617956 10.833670 46 H 7.274400 6.487874 2.665988 8.525310 7.850753 47 H 11.234231 11.094216 4.655315 12.600590 12.476498 48 H 9.696828 8.688768 4.628170 10.915100 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853814 0.000000 23 C 4.711882 8.834995 0.000000 24 C 7.859905 2.536360 9.745296 0.000000 25 C 2.089800 7.649696 5.229685 8.000084 0.000000 26 C 8.956142 3.029970 11.059048 1.403609 9.169448 27 C 7.982738 3.768181 9.669796 1.403615 7.768204 28 C 10.003106 4.411596 12.148168 2.425137 10.004575 29 C 9.138550 4.951273 10.892318 2.425993 8.732615 30 C 10.088180 5.212571 12.075768 2.799652 9.808567 31 C 11.323490 6.617430 13.335114 4.228213 10.894383 32 H 4.797786 4.233792 4.856990 5.688929 5.924565 33 H 3.247338 3.775197 6.101399 4.630880 3.889929 34 H 2.645799 4.497213 5.139896 5.981289 4.132591 35 H 6.304744 4.871476 5.719493 4.864051 6.452094 36 H 5.961837 5.803193 4.323035 6.375248 6.415441 37 H 6.876152 4.697797 5.948928 5.370466 7.496862 38 H 3.671176 5.579686 5.076069 5.536365 3.129330 39 H 4.554641 7.206482 3.375042 7.309911 4.103657 40 H 4.637369 8.530623 2.164082 9.965338 5.932460 41 H 5.520196 9.390010 2.146713 9.746080 5.204362 42 H 1.080769 6.922275 4.803367 8.247424 3.149698 43 H 7.584212 1.081200 9.807874 2.945859 8.443361 44 H 3.135141 8.478640 5.778247 8.578739 1.081214 45 H 9.135228 2.738686 11.322549 2.164548 9.573028 46 H 7.324634 4.028951 8.748529 2.148133 7.000880 47 H 10.886018 5.076698 13.148446 3.409854 10.946948 48 H 9.440801 5.892831 11.027260 3.411061 8.805999 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810351 6.134350 8.076461 7.512711 8.386275 33 H 5.731519 4.910538 6.825348 6.149759 7.007727 34 H 7.024372 6.427572 8.244146 7.740418 8.562642 35 H 6.187683 4.660743 7.125546 5.841373 6.979674 36 H 7.661099 6.340283 8.715456 7.574307 8.680292 37 H 6.510430 5.573874 7.606963 6.818142 7.743855 38 H 6.874734 5.163529 7.721806 6.239502 7.448180 39 H 8.704005 6.881466 9.575350 7.946206 9.241389 40 H 11.149881 10.190492 12.375362 11.514550 12.545505 41 H 11.133035 9.363881 12.047856 10.426334 11.729276 42 H 9.279002 8.530658 10.407906 9.744423 10.622063 43 H 2.927626 4.311130 4.259504 5.312231 5.292659 44 H 9.750775 8.196501 10.477613 9.042415 10.155635 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158903 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322573 3.301125 0.000000 34 H 9.925574 2.578087 1.778482 0.000000 35 H 8.218939 3.061667 4.289300 4.727587 0.000000 36 H 9.955203 2.501238 4.743044 4.520135 1.775669 37 H 9.049730 2.483912 4.905945 4.855760 1.774302 38 H 8.613341 4.033232 2.566553 3.473928 3.486813 39 H 10.381137 4.310106 4.507686 4.621381 3.490813 40 H 13.895147 4.521075 6.126002 4.662602 6.452906 41 H 12.859394 5.808305 6.570000 6.159629 5.525933 42 H 11.905201 4.726797 3.641128 2.544267 6.711844 43 H 6.626691 5.172364 4.590699 5.262707 5.934193 44 H 11.147120 6.857668 4.779880 5.184206 7.047446 45 H 4.583094 6.842699 5.943330 7.047363 6.647505 46 H 4.597680 5.562929 4.412259 5.915277 3.817430 47 H 2.673674 8.957276 7.720325 9.090125 8.141659 48 H 2.673386 8.041524 6.636350 8.266550 6.066342 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821820 0.000000 39 H 3.133481 4.671956 2.394815 0.000000 40 H 4.961520 6.181007 6.006832 4.954202 0.000000 41 H 4.504960 6.274168 4.731747 2.501128 4.303173 42 H 6.195793 7.016027 4.496749 5.225011 4.233957 43 H 6.849212 5.674948 6.556665 8.261191 9.375899 44 H 7.091613 8.242638 3.648086 4.460353 6.723909 45 H 7.970111 6.712360 7.409521 9.223189 11.207064 46 H 5.513594 4.974487 4.242502 5.853901 9.416099 47 H 9.700371 8.515588 8.757374 10.637756 13.290266 48 H 7.821802 7.237731 6.324351 7.910290 11.839788 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432903 7.586883 0.000000 44 H 5.409532 4.166842 9.274828 0.000000 45 H 11.589670 9.337586 2.281334 10.236717 0.000000 46 H 8.334578 7.935187 4.777527 7.400664 4.298856 47 H 13.105022 11.246231 4.716264 11.429145 2.459480 48 H 10.351817 10.135773 6.332067 8.995466 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1939236278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1396639334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3342 1619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2421 763. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001105 -0.000001647 -0.000001396 2 9 0.000000688 -0.000001234 0.000001086 3 9 -0.000000751 0.000000882 0.000002654 4 8 -0.000000570 0.000000572 0.000000390 5 7 0.000000371 -0.000000463 0.000002592 6 7 0.000000191 -0.000000223 -0.000001248 7 7 -0.000000345 0.000000063 0.000002708 8 7 0.000000390 -0.000000376 0.000003874 9 7 -0.000000847 0.000001211 -0.000003376 10 6 0.000000030 0.000000011 0.000000718 11 6 0.000000255 -0.000000376 -0.000000721 12 6 0.000000635 -0.000000527 0.000001264 13 6 -0.000000131 0.000000199 0.000000847 14 6 -0.000000451 0.000000510 -0.000001177 15 6 0.000000474 -0.000000635 -0.000001064 16 6 0.000000175 -0.000000370 0.000001459 17 6 -0.000000816 0.000001133 0.000001416 18 6 0.000000461 -0.000000575 -0.000001841 19 6 0.000000047 -0.000000174 0.000001868 20 6 -0.000001026 0.000001338 0.000002045 21 6 0.000000722 -0.000001115 0.000002958 22 6 0.000001199 -0.000001672 -0.000001979 23 6 -0.000000309 0.000000696 0.000002143 24 6 0.000000167 -0.000000242 -0.000002222 25 6 -0.000000374 0.000000506 0.000003812 26 6 0.000000712 -0.000000774 -0.000002738 27 6 -0.000000403 0.000000606 -0.000002065 28 6 0.000000264 -0.000000455 -0.000002930 29 6 -0.000000839 0.000000947 -0.000002157 30 6 -0.000000265 0.000000512 -0.000002860 31 6 -0.000000492 0.000000911 -0.000003138 32 1 0.000000624 -0.000000714 -0.000000605 33 1 0.000000528 -0.000000824 0.000000913 34 1 0.000000915 -0.000001342 0.000001064 35 1 -0.000000690 0.000001125 -0.000001342 36 1 -0.000000576 0.000000842 -0.000000875 37 1 -0.000000237 0.000000385 -0.000002093 38 1 -0.000000643 0.000000865 0.000001267 39 1 -0.000001136 0.000001599 0.000001379 40 1 0.000000460 -0.000000685 0.000002029 41 1 -0.000001461 0.000002000 0.000002264 42 1 0.000000982 -0.000001459 0.000003095 43 1 0.000001588 -0.000002124 -0.000002223 44 1 -0.000000587 0.000000711 0.000004230 45 1 0.000001075 -0.000001462 -0.000003055 46 1 -0.000000564 0.000000943 -0.000001415 47 1 0.000000614 -0.000000760 -0.000003533 48 1 -0.000001158 0.000001657 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000075 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= 6.37D-12 DEPred=-1.59D-11 R=-4.01D-01 Trust test=-4.01D-01 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-6.33282762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 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0.00000 0.00000 0.02247 D103 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D104 -3.12116 0.00000 0.00000 0.00001 0.00001 -3.12116 D105 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D106 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D109 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12492 -0.00000 0.00000 -0.00000 -0.00000 3.12492 D112 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D119 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D120 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.251561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633119 2.627140 2 9 0 -3.562618 -1.017881 1.751504 3 9 0 -6.953655 -0.906185 -1.480702 4 8 0 -0.769906 0.275554 -1.203631 5 7 0 -2.138746 1.986181 0.763991 6 7 0 1.556314 -1.068443 0.257638 7 7 0 -1.855255 2.696686 -0.349368 8 7 0 -3.726383 3.486133 0.631534 9 7 0 8.613569 0.928100 -1.745833 10 6 0 -1.497814 -0.216164 -0.101790 11 6 0 -0.873093 -1.582562 0.305073 12 6 0 -1.381775 0.793730 1.068040 13 6 0 -2.971744 -0.418644 -0.466323 14 6 0 -0.802278 -2.536247 -0.888865 15 6 0 0.489298 -1.406001 0.914284 16 6 0 -3.934334 -0.803305 0.467790 17 6 0 -3.417790 -0.208303 -1.772192 18 6 0 2.655890 -0.964236 1.077974 19 6 0 -5.274497 -0.973795 0.158916 20 6 0 -4.752357 -0.368216 -2.134180 21 6 0 -3.260875 2.458881 1.325297 22 6 0 2.411827 -1.233729 2.402343 23 6 0 -5.660372 -0.748569 -1.155947 24 6 0 3.943022 -0.572128 0.491625 25 6 0 -2.836144 3.584631 -0.383374 26 6 0 5.139557 -0.645145 1.221756 27 6 0 3.982844 -0.109133 -0.832832 28 6 0 6.342451 -0.258843 0.652495 29 6 0 5.180359 0.278329 -1.413935 30 6 0 6.367812 0.206437 -0.671251 31 6 0 7.605533 0.604003 -1.263514 32 1 0 -1.531103 -2.008900 1.069152 33 1 0 -0.331255 1.063733 1.198444 34 1 0 -1.765295 0.383516 2.000836 35 1 0 -0.133751 -2.135244 -1.652106 36 1 0 -1.794007 -2.674818 -1.327434 37 1 0 -0.424511 -3.511289 -0.570390 38 1 0 -0.985365 1.225220 -1.278102 39 1 0 -2.686364 0.082953 -2.517841 40 1 0 -5.988727 -1.269223 0.918747 41 1 0 -5.088820 -0.202981 -3.151952 42 1 0 -3.686954 2.036004 2.224014 43 1 0 3.095119 -1.209379 3.239906 44 1 0 -2.900652 4.328063 -1.165788 45 1 0 5.137217 -1.017699 2.241090 46 1 0 3.057368 -0.055756 -1.396087 47 1 0 7.264108 -0.319660 1.222207 48 1 0 5.203994 0.638263 -2.437580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545746 4.266736 6.301748 0.000000 5 N 4.998354 3.467994 6.048783 2.944742 0.000000 6 N 2.562173 5.332697 8.687216 3.058257 4.820850 7 N 5.869884 4.596385 6.344625 2.787406 1.350834 8 N 7.094543 4.644060 5.845449 4.734597 2.188148 9 N 9.345254 12.817087 15.677160 9.421751 11.091935 10 C 3.815816 2.888055 5.669543 1.409145 2.451672 11 C 2.840293 3.105572 6.373360 2.395711 3.814238 12 C 3.593757 2.916356 6.358588 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826789 14 C 3.952735 4.110531 6.391151 2.829549 4.997043 15 C 1.749197 4.155670 7.834751 2.983083 4.293728 16 C 5.234940 1.353564 3.594928 3.737806 3.330631 17 C 6.233200 3.618401 3.615846 2.751122 3.589421 18 C 2.536747 6.255107 9.944524 4.298706 5.638447 19 C 6.554626 2.338548 2.347869 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140082 4.557800 21 C 5.883942 3.515760 5.730089 4.167411 1.340777 22 C 1.712541 6.013665 10.143844 5.040278 5.810313 23 C 7.505854 3.595327 1.342717 4.996775 4.854572 24 C 3.975753 7.623688 11.078774 5.079778 6.603562 25 C 7.016620 5.125289 6.190755 3.986497 2.087547 26 C 4.702805 8.726248 12.394240 6.453831 7.752878 27 C 4.966828 8.027366 10.984627 4.782688 6.664387 28 C 6.077177 9.994717 13.481692 7.369967 8.774011 29 C 6.285540 9.388280 12.191875 5.953980 7.824923 30 C 6.759532 10.294763 13.392335 7.157879 8.808459 31 C 8.184086 11.681115 14.638914 8.382091 10.048491 32 H 2.797449 2.361096 6.092766 3.311146 4.052533 33 H 3.241735 3.883387 7.410437 2.565854 2.075255 34 H 3.293180 2.292695 6.379931 3.357240 2.058588 35 H 4.400682 4.958849 6.931887 2.533331 5.181088 36 H 4.822416 3.918327 5.456511 3.125508 5.120333 37 H 3.893448 4.632062 7.088368 3.854928 5.911121 38 H 5.145234 4.566425 6.340695 0.976644 2.465662 39 H 6.426915 4.495215 4.501535 2.331750 3.833091 40 H 6.972803 2.577336 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762139 5.369355 42 H 5.780653 3.092723 5.749150 4.832919 2.128638 43 H 2.449417 6.824769 11.106481 6.073587 6.613252 44 H 7.958341 6.126002 6.627469 4.578683 3.128731 45 H 4.435367 8.713600 12.651220 6.959361 8.009042 46 H 4.893291 7.393053 10.047436 3.846405 5.986238 47 H 6.780830 10.862120 14.484285 8.413343 9.692292 48 H 7.109437 9.856202 12.292654 6.110783 8.122978 6 7 8 9 10 6 N 0.000000 7 N 5.116978 0.000000 8 N 6.985045 2.255330 0.000000 9 N 7.602955 10.708608 12.824579 0.000000 10 C 3.191123 2.945124 4.383068 10.307875 0.000000 11 C 2.483664 4.439021 5.825763 10.025287 1.556553 12 C 3.571667 2.419602 3.596771 10.384740 1.549791 13 C 4.631379 3.311420 4.125779 11.733300 1.531780 14 C 3.005307 5.365017 6.865207 10.069472 2.546771 15 C 1.297557 4.891399 6.464123 8.861604 2.529176 16 C 5.501062 4.152139 4.297597 12.858762 2.570172 17 C 5.440750 3.592340 4.418369 12.084937 2.544919 18 C 1.375819 5.982482 7.793491 6.859209 4.382318 19 C 6.832180 5.042023 4.744574 14.146506 3.860738 20 C 6.783100 4.579560 4.853638 13.434255 3.840023 21 C 6.065247 2.199277 1.324105 12.360321 3.507253 22 C 2.314948 6.420909 7.942952 7.768042 4.753042 23 C 7.360782 5.196082 4.986793 14.384178 4.326846 24 C 2.448970 6.709130 8.678066 5.391744 5.484665 25 C 6.430839 1.323535 1.353611 11.832556 4.039364 26 C 3.734746 7.909719 9.799016 4.832230 6.781629 27 C 2.827976 6.495365 8.631482 4.832498 5.530234 28 C 4.870161 8.771618 10.742752 3.509812 7.876581 29 C 4.212084 7.515426 9.685247 3.509885 6.823800 30 C 5.063464 8.597895 10.693289 2.592093 7.897529 31 C 6.457866 9.732497 11.845261 1.163531 9.213751 32 H 3.327937 4.925425 5.933477 10.929981 2.141522 33 H 2.999035 2.717506 4.209074 9.417910 2.165549 34 H 4.022439 3.298834 3.917536 11.047846 2.202770 35 H 2.764327 5.292282 7.051375 9.268682 2.819045 36 H 4.039498 5.460166 6.747514 11.021511 2.763134 37 H 3.252198 6.374546 7.830128 10.137885 3.497058 38 H 3.752269 1.945371 4.033809 9.614915 1.929741 39 H 5.198973 3.496372 4.752035 11.357762 2.709138 40 H 7.576611 5.867038 5.273908 15.005174 4.724270 41 H 7.518785 5.168992 5.457157 13.820708 4.711580 42 H 6.402819 3.227060 2.154164 12.972664 3.908191 43 H 3.358825 7.255787 8.682415 7.738196 5.766146 44 H 7.142336 2.102566 2.149661 12.019712 4.873402 45 H 4.093840 8.330774 10.071672 5.636196 7.082033 46 H 2.452245 5.727602 7.916786 5.653464 4.738209 47 H 5.836949 9.732984 11.645765 3.491018 8.861995 48 H 4.845886 7.644000 9.863136 3.491092 7.148440 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891949 3.854836 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827973 4.486771 17 C 3.560773 3.635429 1.395885 3.611162 4.890498 18 C 3.665163 4.403780 5.861125 4.277686 2.217222 19 C 4.445708 4.370805 2.449854 4.851788 5.829126 20 C 4.740600 4.792197 2.440261 4.674858 6.151835 21 C 4.803709 2.523871 3.402006 5.991537 5.400929 22 C 3.912917 4.503595 6.154384 4.781116 2.437235 23 C 5.074266 5.062727 2.795202 5.183455 6.522002 24 C 4.924504 5.527321 6.982493 5.318025 3.578016 25 C 5.570226 3.465678 4.006429 6.469721 6.135869 26 C 6.153942 6.679951 8.288191 6.583038 4.722113 27 C 5.200571 5.762604 6.971113 5.365763 4.115719 28 C 7.344182 7.806680 9.382511 7.655685 5.970252 29 C 6.562178 7.034731 8.236536 6.632456 5.501238 30 C 7.522262 7.964053 9.362694 7.679835 6.298477 31 C 8.895427 9.286756 10.656459 8.982918 7.708679 32 H 1.094787 2.806606 2.638568 2.154788 2.114117 33 H 2.845097 1.092474 3.455585 4.187908 2.617945 34 H 2.745378 1.088793 2.861093 4.219336 3.076712 35 H 2.163939 4.187558 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418203 2.703141 3.785982 3.728875 39 H 3.745763 3.881456 2.131142 3.614354 4.907269 40 H 5.161830 5.049958 3.426965 5.636672 6.479470 41 H 5.623755 5.704730 3.426533 5.379604 7.006920 42 H 4.969323 2.862407 3.711433 6.238338 5.568112 43 H 4.949668 5.363956 7.153196 5.830697 3.498211 44 H 6.419495 4.448425 4.798492 7.183217 6.978391 45 H 6.339642 6.866919 8.569959 6.883328 4.849159 46 H 4.546824 5.147770 6.111165 4.615948 3.708903 47 H 8.285535 8.718640 10.374661 8.627657 6.868261 48 H 7.027460 7.462298 8.476178 6.967879 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786130 7.983470 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439582 4.090591 6.840103 4.147093 4.710092 22 C 6.648422 7.243112 1.373371 8.011248 8.523771 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709655 1.467740 9.232263 9.085485 25 C 4.602661 4.080868 7.279435 5.197970 4.728868 26 C 9.106534 9.076494 2.508205 10.473306 10.449352 27 C 8.053273 7.460671 2.478545 9.350377 8.835404 28 C 10.292856 10.057036 3.777478 11.649389 11.439943 29 C 9.369549 8.619357 3.758526 10.646393 9.979760 30 C 10.413991 9.856069 4.267157 11.731389 11.230697 31 C 11.753573 11.064911 5.695692 13.054039 12.426613 32 H 2.755107 3.856808 4.315358 3.989106 4.830078 33 H 4.123332 4.468719 3.612507 5.446813 5.718654 34 H 2.909210 4.161338 4.713278 4.189207 5.156161 35 H 4.551093 3.809518 4.075131 5.572793 4.968531 36 H 3.362497 2.986331 5.339819 4.149280 3.837067 37 H 4.553005 4.616683 4.323593 5.522058 5.572665 38 H 3.982395 2.866322 4.858348 5.029646 4.178772 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591191 7.109608 3.980429 5.090109 43 H 7.567214 8.278965 2.219677 8.921797 9.548363 44 H 5.483431 4.605841 7.994877 5.958161 5.140197 45 H 9.245734 9.484182 2.740927 10.617964 10.833674 46 H 7.274392 6.487866 2.665989 8.525304 7.850746 47 H 11.234240 11.094222 4.655314 12.600598 12.476503 48 H 9.696821 8.688761 4.628169 10.915094 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853826 0.000000 23 C 4.711889 8.834999 0.000000 24 C 7.859908 2.536360 9.745297 0.000000 25 C 2.089800 7.649707 5.229700 8.000085 0.000000 26 C 8.956168 3.029972 11.059052 1.403609 9.169474 27 C 7.982711 3.768179 9.669793 1.403615 7.768173 28 C 10.003127 4.411597 12.148172 2.425137 10.004596 29 C 9.138524 4.951270 10.892315 2.425992 8.732584 30 C 10.088177 5.212570 12.075769 2.799652 9.808562 31 C 11.323486 6.617429 13.335114 4.228213 10.894375 32 H 4.797790 4.233791 4.856991 5.688928 5.924572 33 H 3.247337 3.775209 6.101400 4.630883 3.889929 34 H 2.645798 4.497225 5.139895 5.981292 4.132591 35 H 6.304745 4.871473 5.719491 4.864051 6.452099 36 H 5.961840 5.803190 4.323034 6.375248 6.415450 37 H 6.876156 4.697790 5.948928 5.370464 7.496868 38 H 3.671178 5.579697 5.076067 5.536370 3.129336 39 H 4.554647 7.206484 3.375042 7.309909 4.103674 40 H 4.637372 8.530628 2.164082 9.965341 5.932470 41 H 5.520204 9.390013 2.146713 9.746080 5.204381 42 H 1.080769 6.922289 4.803370 8.247427 3.149698 43 H 7.584228 1.081200 9.807880 2.945857 8.443374 44 H 3.135141 8.478651 5.778265 8.578738 1.081214 45 H 9.135274 2.738690 11.322554 2.164548 9.573074 46 H 7.324583 4.028948 8.748523 2.148134 7.000821 47 H 10.886054 5.076699 13.148451 3.409854 10.946984 48 H 9.440757 5.892827 11.027254 3.411061 8.805945 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512713 8.386274 33 H 5.731543 4.910514 6.825366 6.149738 7.007726 34 H 7.024392 6.427556 8.244162 7.740403 8.562642 35 H 6.187669 4.660761 7.125536 5.841389 6.979676 36 H 7.661087 6.340298 8.715447 7.574321 8.680294 37 H 6.510408 5.573896 7.606946 6.818162 7.743856 38 H 6.874752 5.163513 7.721822 6.239488 7.448182 39 H 8.704008 6.881460 9.575352 7.946201 9.241388 40 H 11.149887 10.190489 12.375368 11.514547 12.545506 41 H 11.133037 9.363878 12.047859 10.426331 11.729276 42 H 9.279029 8.530634 10.407928 9.744400 10.622062 43 H 2.927629 4.311124 4.259505 5.312225 5.292655 44 H 9.750801 8.196467 10.477634 9.042381 10.155629 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322572 3.301125 0.000000 34 H 9.925574 2.578088 1.778482 0.000000 35 H 8.218942 3.061666 4.289300 4.727586 0.000000 36 H 9.955205 2.501237 4.743044 4.520134 1.775669 37 H 9.049732 2.483912 4.905945 4.855761 1.774303 38 H 8.613342 4.033232 2.566557 3.473930 3.486810 39 H 10.381136 4.310104 4.507687 4.621380 3.490806 40 H 13.895149 4.521079 6.126002 4.662601 6.452908 41 H 12.859394 5.808305 6.570002 6.159628 5.525928 42 H 11.905199 4.726801 3.641129 2.544268 6.711845 43 H 6.626687 5.172364 4.590713 5.262721 5.934190 44 H 11.147111 6.857676 4.779879 5.184206 7.047452 45 H 4.583095 6.842691 5.943371 7.047397 6.647480 46 H 4.597680 5.562935 4.412212 5.915245 3.817468 47 H 2.673675 8.957271 7.720355 9.090150 8.141642 48 H 2.673386 8.041528 6.636315 8.266524 6.066369 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821818 0.000000 39 H 3.133475 4.671950 2.394812 0.000000 40 H 4.961522 6.181011 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731745 2.501129 4.303173 42 H 6.195795 7.016031 4.496751 5.225015 4.233959 43 H 6.849209 5.674940 6.556677 8.261194 9.375907 44 H 7.091624 8.242646 3.648091 4.460373 6.723920 45 H 7.970087 6.712319 7.409549 9.223193 11.207073 46 H 5.513623 4.974532 4.242465 5.853891 9.416093 47 H 9.700355 8.515560 8.757397 10.637761 13.290274 48 H 7.821825 7.237765 6.324324 7.910282 11.839782 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432907 7.586901 0.000000 44 H 5.409555 4.166841 9.274841 0.000000 45 H 11.589672 9.337633 2.281345 10.236763 0.000000 46 H 8.334573 7.935142 4.777520 7.400602 4.298857 47 H 13.105026 11.246267 4.716267 11.429181 2.459481 48 H 10.351813 10.135734 6.332059 8.995408 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1929394809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1386798489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001372 -0.000001811 -0.000001420 2 9 0.000000966 -0.000001167 0.000000952 3 9 -0.000000596 0.000000885 0.000002692 4 8 -0.000000532 0.000000946 0.000000716 5 7 0.000000330 -0.000000652 0.000002094 6 7 0.000000108 -0.000000100 -0.000001535 7 7 -0.000000013 0.000000325 0.000002632 8 7 0.000000179 -0.000000525 0.000004206 9 7 -0.000000783 0.000001223 -0.000003377 10 6 -0.000000082 0.000000052 0.000000474 11 6 0.000000085 -0.000000064 -0.000000488 12 6 0.000000381 -0.000000899 0.000001126 13 6 -0.000000276 0.000000323 0.000001389 14 6 -0.000000308 0.000000592 -0.000001346 15 6 0.000000420 -0.000000589 -0.000001140 16 6 0.000000278 -0.000000360 0.000001243 17 6 -0.000000819 0.000001091 0.000001540 18 6 0.000000558 -0.000000827 -0.000001859 19 6 0.000000154 -0.000000172 0.000001841 20 6 -0.000000942 0.000001331 0.000001962 21 6 0.000000508 -0.000000737 0.000003319 22 6 0.000001094 -0.000001452 -0.000001821 23 6 -0.000000715 0.000000686 0.000002182 24 6 0.000000334 -0.000000345 -0.000002145 25 6 -0.000000112 -0.000000059 0.000003589 26 6 0.000000476 -0.000000751 -0.000002835 27 6 -0.000000353 0.000000547 -0.000001762 28 6 0.000000356 -0.000000317 -0.000003223 29 6 -0.000000488 0.000000977 -0.000002241 30 6 -0.000000350 0.000000475 -0.000002764 31 6 -0.000000665 0.000000870 -0.000003099 32 1 0.000000443 -0.000000745 -0.000000547 33 1 0.000000581 -0.000000782 0.000000851 34 1 0.000000956 -0.000001351 0.000001130 35 1 -0.000000782 0.000001014 -0.000001278 36 1 -0.000000584 0.000000834 -0.000000901 37 1 -0.000000206 0.000000330 -0.000002056 38 1 -0.000000554 0.000000763 0.000001317 39 1 -0.000001186 0.000001614 0.000001296 40 1 0.000000439 -0.000000671 0.000001946 41 1 -0.000001453 0.000001998 0.000002265 42 1 0.000001063 -0.000001550 0.000003061 43 1 0.000001484 -0.000002085 -0.000002192 44 1 -0.000000563 0.000000728 0.000004199 45 1 0.000001052 -0.000001402 -0.000003010 46 1 -0.000000706 0.000000919 -0.000001448 47 1 0.000000557 -0.000000724 -0.000003593 48 1 -0.000001107 0.000001616 -0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004206 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000067 Search for a local minimum. Step number 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= 5.23D-11 DEPred=-1.25D-11 R=-4.18D+00 Trust test=-4.18D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-5.48094413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 0.00000 1.85977 A3 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A5 2.26709 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95539 -0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 -0.00000 0.00000 -0.00000 -0.00000 1.79109 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90091 A11 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A14 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94623 -0.00000 0.00000 -0.00000 -0.00000 1.94623 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85777 A18 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A19 1.90686 -0.00000 0.00000 -0.00000 -0.00000 1.90686 A20 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A23 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A24 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90664 -0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 -0.00000 0.00000 -0.00000 -0.00000 2.14232 A28 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A29 2.03461 0.00000 0.00000 -0.00000 -0.00000 2.03461 A30 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00000 -0.00000 1.92273 A33 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89372 0.00000 0.00000 -0.00000 -0.00000 1.89372 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 A41 2.15534 0.00000 0.00000 0.00000 0.00000 2.15534 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A44 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A45 2.00213 0.00000 0.00000 -0.00000 -0.00000 2.00213 A46 2.07477 0.00000 0.00000 -0.00000 -0.00000 2.07477 A47 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 A48 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A49 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A50 2.12336 -0.00000 0.00000 -0.00000 -0.00000 2.12336 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A54 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21510 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92152 A58 2.10888 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09257 A78 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A79 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A81 2.09581 0.00000 0.00000 -0.00000 -0.00000 2.09581 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A84 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12647 0.00000 0.00000 0.00001 0.00001 -3.12647 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.12621 -0.00000 0.00000 0.00000 0.00000 3.12621 D5 -2.85307 0.00000 0.00000 0.00000 0.00000 -2.85307 D6 -0.76850 0.00000 0.00000 -0.00000 -0.00000 -0.76850 D7 1.34133 -0.00000 0.00000 -0.00000 -0.00000 1.34133 D8 3.00614 -0.00000 0.00000 -0.00000 -0.00000 3.00613 D9 0.01314 -0.00000 0.00000 -0.00000 -0.00000 0.01314 D10 -1.01168 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 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.085043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633122 2.627135 2 9 0 -3.562613 -1.017891 1.751499 3 9 0 -6.953655 -0.906173 -1.480702 4 8 0 -0.769903 0.275560 -1.203627 5 7 0 -2.138745 1.986176 0.764000 6 7 0 1.556315 -1.068448 0.257633 7 7 0 -1.855256 2.696684 -0.349357 8 7 0 -3.726386 3.486124 0.631547 9 7 0 8.613571 0.928093 -1.745833 10 6 0 -1.497813 -0.216164 -0.101790 11 6 0 -0.873093 -1.582564 0.305067 12 6 0 -1.381773 0.793724 1.068045 13 6 0 -2.971743 -0.418639 -0.466324 14 6 0 -0.802278 -2.536244 -0.888876 15 6 0 0.489297 -1.406005 0.914278 16 6 0 -3.934332 -0.803307 0.467787 17 6 0 -3.417790 -0.208290 -1.772192 18 6 0 2.655889 -0.964237 1.077971 19 6 0 -5.274495 -0.973795 0.158913 20 6 0 -4.752357 -0.368200 -2.134179 21 6 0 -3.260874 2.458872 1.325309 22 6 0 2.411823 -1.233727 2.402341 23 6 0 -5.660372 -0.748559 -1.155948 24 6 0 3.943021 -0.572129 0.491623 25 6 0 -2.836148 3.584625 -0.383361 26 6 0 5.139549 -0.645104 1.221770 27 6 0 3.982851 -0.109176 -0.832848 28 6 0 6.342445 -0.258804 0.652508 29 6 0 5.180366 0.278284 -1.413952 30 6 0 6.367813 0.206433 -0.671253 31 6 0 7.605534 0.603998 -1.263516 32 1 0 -1.531105 -2.008905 1.069143 33 1 0 -0.331253 1.063726 1.198449 34 1 0 -1.765292 0.383506 2.000840 35 1 0 -0.133751 -2.135239 -1.652115 36 1 0 -1.794008 -2.674811 -1.327447 37 1 0 -0.424513 -3.511287 -0.570405 38 1 0 -0.985362 1.225227 -1.278092 39 1 0 -2.686365 0.082971 -2.517840 40 1 0 -5.988725 -1.269228 0.918742 41 1 0 -5.088821 -0.202958 -3.151950 42 1 0 -3.686951 2.035992 2.224026 43 1 0 3.095113 -1.209376 3.239905 44 1 0 -2.900658 4.328057 -1.165775 45 1 0 5.137205 -1.017621 2.241117 46 1 0 3.057380 -0.055830 -1.396114 47 1 0 7.264096 -0.319586 1.222232 48 1 0 5.204007 0.638185 -2.437608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454812 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545741 4.266733 6.301750 0.000000 5 N 4.998344 3.467992 6.048779 2.944739 0.000000 6 N 2.562173 5.332693 8.687216 3.058255 4.820850 7 N 5.869875 4.596382 6.344619 2.787401 1.350834 8 N 7.094533 4.644057 5.845437 4.734593 2.188148 9 N 9.345255 12.817084 15.677160 9.421749 11.091938 10 C 3.815812 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105566 6.373359 2.395711 3.814236 12 C 3.593748 2.916354 6.358587 2.409018 1.444781 13 C 4.998341 2.372123 4.137907 2.423557 2.826785 14 C 3.952738 4.110526 6.391152 2.829551 4.997041 15 C 1.749197 4.155665 7.834749 2.983080 4.293725 16 C 5.234935 1.353564 3.594927 3.737806 3.330629 17 C 6.233198 3.618400 3.615846 2.751124 3.589416 18 C 2.536747 6.255101 9.944522 4.298702 5.638442 19 C 6.554621 2.338549 2.347869 4.869163 4.354364 20 C 7.394288 4.115347 2.358422 4.140084 4.557795 21 C 5.883932 3.515760 5.730084 4.167409 1.340777 22 C 1.712540 6.013657 10.143840 5.040271 5.810301 23 C 7.505851 3.595327 1.342716 4.996778 4.854569 24 C 3.975753 7.623683 11.078773 5.079774 6.603559 25 C 7.016611 5.125284 6.190742 3.986491 2.087547 26 C 4.702805 8.726237 12.394237 6.453820 7.752854 27 C 4.966829 8.027368 10.984629 4.782695 6.664410 28 C 6.077176 9.994707 13.481689 7.369957 8.773992 29 C 6.285542 9.388282 12.191877 5.953986 7.824945 30 C 6.759533 10.294759 13.392334 7.157876 8.808460 31 C 8.184087 11.681111 14.638913 8.382088 10.048493 32 H 2.797450 2.361089 6.092764 3.311147 4.052531 33 H 3.241726 3.883385 7.410435 2.565850 2.075255 34 H 3.293170 2.292695 6.379931 3.357239 2.058589 35 H 4.400684 4.958845 6.931888 2.533334 5.181088 36 H 4.822418 3.918323 5.456513 3.125511 5.120332 37 H 3.893453 4.632055 7.088368 3.854929 5.911119 38 H 5.145226 4.566424 6.340697 0.976644 2.465660 39 H 6.426914 4.495215 4.501535 2.331754 3.833086 40 H 6.972798 2.577338 2.611558 5.841825 5.044199 41 H 8.346997 5.199734 2.600997 4.762142 5.369350 42 H 5.780642 3.092724 5.749148 4.832917 2.128638 43 H 2.449416 6.824759 11.106476 6.073579 6.613238 44 H 7.958332 6.125997 6.627452 4.578677 3.128731 45 H 4.435366 8.713585 12.651216 6.959346 8.009002 46 H 4.893292 7.393060 10.047440 3.846422 5.986284 47 H 6.780829 10.862108 14.484280 8.413330 9.692261 48 H 7.109438 9.856208 12.292658 6.110794 8.123015 6 7 8 9 10 6 N 0.000000 7 N 5.116978 0.000000 8 N 6.985045 2.255330 0.000000 9 N 7.602955 10.708613 12.824585 0.000000 10 C 3.191123 2.945120 4.383064 10.307875 0.000000 11 C 2.483664 4.439017 5.825759 10.025287 1.556553 12 C 3.571667 2.419601 3.596770 10.384742 1.549791 13 C 4.631379 3.311413 4.125770 11.733300 1.531780 14 C 3.005307 5.365014 6.865202 10.069470 2.546772 15 C 1.297557 4.891396 6.464120 8.861604 2.529175 16 C 5.501060 4.152134 4.297589 12.858761 2.570171 17 C 5.440751 3.592331 4.418357 12.084937 2.544919 18 C 1.375819 5.982477 7.793487 6.859209 4.382316 19 C 6.832178 5.042018 4.744565 14.146505 3.860738 20 C 6.783100 4.579552 4.853624 13.434256 3.840023 21 C 6.065247 2.199277 1.324105 12.360325 3.507251 22 C 2.314948 6.420898 7.942941 7.768043 4.753037 23 C 7.360782 5.196075 4.986781 14.384178 4.326846 24 C 2.448970 6.709129 8.678065 5.391745 5.484663 25 C 6.430839 1.323535 1.353612 11.832563 4.039358 26 C 3.734749 7.909696 9.798990 4.832229 6.781621 27 C 2.827973 6.495391 8.631510 4.832498 5.530241 28 C 4.870163 8.771598 10.742731 3.509812 7.876574 29 C 4.212082 7.515451 9.685274 3.509885 6.823806 30 C 5.063464 8.597897 10.693293 2.592093 7.897528 31 C 6.457866 9.732501 11.845266 1.163531 9.213751 32 H 3.327937 4.925422 5.933472 10.929981 2.141521 33 H 2.999035 2.717505 4.209075 9.417912 2.165549 34 H 4.022438 3.298834 3.917536 11.047847 2.202771 35 H 2.764326 5.292280 7.051372 9.268680 2.819046 36 H 4.039498 5.460162 6.747508 11.021509 2.763135 37 H 3.252198 6.374542 7.830122 10.137884 3.497058 38 H 3.752268 1.945366 4.033806 9.614914 1.929741 39 H 5.198976 3.496363 4.752023 11.357763 2.709139 40 H 7.576609 5.867034 5.273900 15.005173 4.724269 41 H 7.518787 5.168983 5.457142 13.820708 4.711580 42 H 6.402818 3.227060 2.154165 12.972665 3.908190 43 H 3.358826 7.255774 8.682401 7.738200 5.766140 44 H 7.142336 2.102566 2.149662 12.019721 4.873395 45 H 4.093845 8.330734 10.071627 5.636195 7.082021 46 H 2.452238 5.727654 7.916838 5.653465 4.738224 47 H 5.836952 9.732952 11.645730 3.491017 8.861985 48 H 4.845882 7.644044 9.863183 3.491092 7.148451 11 12 13 14 15 11 C 0.000000 12 C 2.547083 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060944 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163053 3.070240 1.395389 3.827971 4.486769 17 C 3.560774 3.635428 1.395885 3.611166 4.890498 18 C 3.665164 4.403776 5.861123 4.277688 2.217222 19 C 4.445706 4.370803 2.449854 4.851786 5.829124 20 C 4.740600 4.792196 2.440261 4.674860 6.151835 21 C 4.803706 2.523871 3.402001 5.991535 5.400926 22 C 3.912917 4.503585 6.154379 4.781119 2.437235 23 C 5.074265 5.062726 2.795203 5.183456 6.522002 24 C 4.924504 5.527319 6.982491 5.318025 3.578016 25 C 5.570221 3.465677 4.006418 6.469714 6.135865 26 C 6.153946 6.679933 8.288185 6.583050 4.722115 27 C 5.200569 5.762622 6.971118 5.365749 4.115718 28 C 7.344184 7.806666 9.382506 7.655695 5.970254 29 C 6.562176 7.034747 8.236539 6.632443 5.501237 30 C 7.522262 7.964054 9.362693 7.679834 6.298477 31 C 8.895427 9.286758 10.656458 8.982917 7.708679 32 H 1.094787 2.806604 2.638568 2.154788 2.114118 33 H 2.845097 1.092474 3.455584 4.187908 2.617944 34 H 2.745377 1.088794 2.861093 4.219335 3.076709 35 H 2.163940 4.187559 3.522359 1.090994 2.739770 36 H 2.169375 4.235452 2.686803 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728872 39 H 3.745766 3.881456 2.131143 3.614359 4.907272 40 H 5.161828 5.049957 3.426965 5.636669 6.479468 41 H 5.623757 5.704729 3.426533 5.379607 7.006920 42 H 4.969320 2.862406 3.711430 6.238335 5.568108 43 H 4.949667 5.363944 7.153191 5.830701 3.498211 44 H 6.419489 4.448424 4.798480 7.183210 6.978387 45 H 6.339648 6.866888 8.569950 6.883352 4.849164 46 H 4.546818 5.147805 6.111175 4.615919 3.708899 47 H 8.285539 8.718617 10.374653 8.627673 6.868263 48 H 7.027456 7.462325 8.476186 6.967857 6.135335 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620365 6.751627 0.000000 19 C 1.385823 2.786129 7.983467 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439579 4.090585 6.840098 4.147089 4.710086 22 C 6.648416 7.243109 1.373371 8.011243 8.523768 23 C 2.370386 2.387640 8.613775 1.388702 1.387840 24 C 7.880781 7.709655 1.467740 9.232261 9.085485 25 C 4.602652 4.080853 7.279431 5.197960 4.728852 26 C 9.106527 9.076490 2.508205 10.473300 10.449349 27 C 8.053276 7.460675 2.478545 9.350380 8.835407 28 C 10.292849 10.057032 3.777479 11.649383 11.439940 29 C 9.369552 8.619361 3.758526 10.646395 9.979763 30 C 10.413989 9.856069 4.267157 11.731387 11.230697 31 C 11.753571 11.064910 5.695692 13.054037 12.426613 32 H 2.755103 3.856809 4.315360 3.989103 4.830078 33 H 4.123331 4.468718 3.612502 5.446812 5.718652 34 H 2.909211 4.161339 4.713273 4.189208 5.156161 35 H 4.551092 3.809523 4.075132 5.572793 4.968535 36 H 3.362496 2.986335 5.339820 4.149279 3.837070 37 H 4.553002 4.616686 4.323596 5.522056 5.572668 38 H 3.982395 2.866324 4.858343 5.029647 4.178774 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651458 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347714 4.591187 7.109602 3.980427 5.090106 43 H 7.567207 8.278961 2.219678 8.921791 9.548358 44 H 5.483421 4.605824 7.994873 5.958149 5.140178 45 H 9.245724 9.484177 2.740928 10.617956 10.833670 46 H 7.274399 6.487874 2.665988 8.525310 7.850752 47 H 11.234231 11.094217 4.655315 12.600591 12.476498 48 H 9.696827 8.688768 4.628170 10.915100 10.011697 21 22 23 24 25 21 C 0.000000 22 C 6.853815 0.000000 23 C 4.711883 8.834995 0.000000 24 C 7.859905 2.536360 9.745296 0.000000 25 C 2.089800 7.649696 5.229686 8.000084 0.000000 26 C 8.956143 3.029970 11.059048 1.403609 9.169449 27 C 7.982735 3.768181 9.669796 1.403615 7.768201 28 C 10.003107 4.411596 12.148168 2.425137 10.004576 29 C 9.138547 4.951272 10.892318 2.425993 8.732612 30 C 10.088179 5.212571 12.075768 2.799652 9.808566 31 C 11.323488 6.617430 13.335114 4.228213 10.894381 32 H 4.797786 4.233792 4.856990 5.688929 5.924566 33 H 3.247337 3.775198 6.101399 4.630880 3.889929 34 H 2.645799 4.497214 5.139896 5.981289 4.132591 35 H 6.304744 4.871476 5.719493 4.864051 6.452095 36 H 5.961838 5.803193 4.323035 6.375248 6.415442 37 H 6.876153 4.697797 5.948929 5.370466 7.496862 38 H 3.671176 5.579687 5.076069 5.536365 3.129331 39 H 4.554641 7.206483 3.375042 7.309911 4.103658 40 H 4.637370 8.530623 2.164082 9.965338 5.932462 41 H 5.520197 9.390010 2.146713 9.746081 5.204364 42 H 1.080769 6.922276 4.803368 8.247423 3.149698 43 H 7.584213 1.081200 9.807874 2.945859 8.443362 44 H 3.135141 8.478641 5.778249 8.578738 1.081214 45 H 9.135230 2.738686 11.322549 2.164548 9.573031 46 H 7.324629 4.028951 8.748529 2.148133 7.000875 47 H 10.886020 5.076698 13.148446 3.409854 10.946950 48 H 9.440797 5.892830 11.027259 3.411061 8.805994 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402424 0.000000 31 C 3.717254 3.717247 2.451728 2.451563 1.428561 32 H 6.810351 6.134350 8.076461 7.512712 8.386275 33 H 5.731521 4.910536 6.825349 6.149757 7.007726 34 H 7.024374 6.427571 8.244147 7.740416 8.562641 35 H 6.187682 4.660744 7.125546 5.841374 6.979674 36 H 7.661098 6.340285 8.715456 7.574308 8.680292 37 H 6.510429 5.573876 7.606962 6.818144 7.743856 38 H 6.874735 5.163527 7.721807 6.239500 7.448179 39 H 8.704006 6.881465 9.575350 7.946206 9.241389 40 H 11.149881 10.190491 12.375362 11.514550 12.545505 41 H 11.133035 9.363881 12.047857 10.426334 11.729276 42 H 9.279003 8.530655 10.407907 9.744420 10.622062 43 H 2.927626 4.311129 4.259504 5.312231 5.292658 44 H 9.750776 8.196498 10.477614 9.042412 10.155634 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322573 3.301125 0.000000 34 H 9.925574 2.578087 1.778482 0.000000 35 H 8.218939 3.061667 4.289300 4.727587 0.000000 36 H 9.955203 2.501238 4.743044 4.520135 1.775669 37 H 9.049731 2.483912 4.905944 4.855760 1.774302 38 H 8.613340 4.033232 2.566553 3.473928 3.486813 39 H 10.381137 4.310106 4.507686 4.621381 3.490813 40 H 13.895147 4.521075 6.126002 4.662601 6.452907 41 H 12.859394 5.808306 6.570001 6.159629 5.525933 42 H 11.905199 4.726798 3.641128 2.544267 6.711845 43 H 6.626690 5.172364 4.590700 5.262708 5.934193 44 H 11.147118 6.857669 4.779880 5.184206 7.047446 45 H 4.583094 6.842699 5.943333 7.047365 6.647503 46 H 4.597680 5.562930 4.412255 5.915275 3.817433 47 H 2.673674 8.957276 7.720327 9.090127 8.141658 48 H 2.673386 8.041525 6.636347 8.266547 6.066345 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983296 4.821819 0.000000 39 H 3.133481 4.671956 2.394815 0.000000 40 H 4.961520 6.181007 6.006832 4.954202 0.000000 41 H 4.504960 6.274168 4.731747 2.501128 4.303173 42 H 6.195793 7.016028 4.496749 5.225012 4.233959 43 H 6.849212 5.674947 6.556666 8.261191 9.375900 44 H 7.091614 8.242638 3.648086 4.460354 6.723910 45 H 7.970109 6.712357 7.409523 9.223190 11.207065 46 H 5.513596 4.974491 4.242499 5.853900 9.416098 47 H 9.700370 8.515586 8.757375 10.637757 13.290266 48 H 7.821804 7.237734 6.324348 7.910289 11.839787 41 42 43 44 45 41 H 0.000000 42 H 5.989929 0.000000 43 H 10.432903 7.586884 0.000000 44 H 5.409533 4.166842 9.274829 0.000000 45 H 11.589670 9.337589 2.281334 10.236720 0.000000 46 H 8.334578 7.935183 4.777527 7.400658 4.298856 47 H 13.105023 11.246233 4.716264 11.429146 2.459480 48 H 10.351817 10.135770 6.332066 8.995461 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865703 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938546423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395949538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 814 243. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001131 -0.000001645 -0.000001380 2 9 0.000000709 -0.000001227 0.000001088 3 9 -0.000000740 0.000000885 0.000002655 4 8 -0.000000582 0.000000585 0.000000419 5 7 0.000000347 -0.000000423 0.000002563 6 7 0.000000179 -0.000000231 -0.000001271 7 7 -0.000000331 0.000000074 0.000002666 8 7 0.000000358 -0.000000420 0.000003902 9 7 -0.000000850 0.000001208 -0.000003371 10 6 0.000000015 0.000000013 0.000000691 11 6 0.000000240 -0.000000368 -0.000000712 12 6 0.000000616 -0.000000563 0.000001254 13 6 -0.000000135 0.000000204 0.000000891 14 6 -0.000000443 0.000000526 -0.000001183 15 6 0.000000483 -0.000000633 -0.000001091 16 6 0.000000189 -0.000000364 0.000001415 17 6 -0.000000803 0.000001132 0.000001438 18 6 0.000000467 -0.000000566 -0.000001833 19 6 0.000000046 -0.000000172 0.000001858 20 6 -0.000001019 0.000001340 0.000002036 21 6 0.000000690 -0.000001088 0.000003003 22 6 0.000001190 -0.000001677 -0.000001970 23 6 -0.000000339 0.000000685 0.000002165 24 6 0.000000172 -0.000000247 -0.000002216 25 6 -0.000000299 0.000000470 0.000003810 26 6 0.000000691 -0.000000774 -0.000002744 27 6 -0.000000404 0.000000596 -0.000002034 28 6 0.000000274 -0.000000441 -0.000002956 29 6 -0.000000814 0.000000951 -0.000002172 30 6 -0.000000274 0.000000503 -0.000002840 31 6 -0.000000482 0.000000917 -0.000003148 32 1 0.000000613 -0.000000717 -0.000000603 33 1 0.000000534 -0.000000820 0.000000908 34 1 0.000000920 -0.000001337 0.000001073 35 1 -0.000000697 0.000001116 -0.000001336 36 1 -0.000000577 0.000000841 -0.000000877 37 1 -0.000000234 0.000000379 -0.000002092 38 1 -0.000000639 0.000000865 0.000001265 39 1 -0.000001139 0.000001603 0.000001370 40 1 0.000000461 -0.000000683 0.000002022 41 1 -0.000001461 0.000002000 0.000002263 42 1 0.000000990 -0.000001465 0.000003091 43 1 0.000001578 -0.000002125 -0.000002220 44 1 -0.000000588 0.000000712 0.000004228 45 1 0.000001074 -0.000001457 -0.000003053 46 1 -0.000000576 0.000000941 -0.000001418 47 1 0.000000609 -0.000000757 -0.000003539 48 1 -0.000001153 0.000001654 -0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001457 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 0.000000065 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= -4.59D-11 DEPred=-1.09D-11 R= 4.23D+00 Trust test= 4.23D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.92244299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.85977 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.937227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633118 2.627140 2 9 0 -3.562618 -1.017882 1.751503 3 9 0 -6.953654 -0.906184 -1.480703 4 8 0 -0.769906 0.275555 -1.203630 5 7 0 -2.138747 1.986181 0.763993 6 7 0 1.556315 -1.068443 0.257637 7 7 0 -1.855256 2.696686 -0.349366 8 7 0 -3.726385 3.486132 0.631536 9 7 0 8.613570 0.928097 -1.745834 10 6 0 -1.497814 -0.216164 -0.101789 11 6 0 -0.873092 -1.582562 0.305073 12 6 0 -1.381775 0.793729 1.068041 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802277 -2.536246 -0.888866 15 6 0 0.489298 -1.406001 0.914283 16 6 0 -3.934334 -0.803306 0.467790 17 6 0 -3.417790 -0.208302 -1.772192 18 6 0 2.655890 -0.964235 1.077973 19 6 0 -5.274496 -0.973796 0.158915 20 6 0 -4.752357 -0.368214 -2.134180 21 6 0 -3.260876 2.458879 1.325299 22 6 0 2.411826 -1.233728 2.402343 23 6 0 -5.660372 -0.748569 -1.155948 24 6 0 3.943022 -0.572128 0.491624 25 6 0 -2.836145 3.584631 -0.383371 26 6 0 5.139556 -0.645140 1.221758 27 6 0 3.982845 -0.109139 -0.832834 28 6 0 6.342451 -0.258839 0.652496 29 6 0 5.180360 0.278322 -1.413938 30 6 0 6.367813 0.206435 -0.671251 31 6 0 7.605534 0.604001 -1.263515 32 1 0 -1.531103 -2.008901 1.069151 33 1 0 -0.331256 1.063732 1.198445 34 1 0 -1.765295 0.383515 2.000837 35 1 0 -0.133751 -2.135242 -1.652107 36 1 0 -1.794007 -2.674817 -1.327436 37 1 0 -0.424510 -3.511288 -0.570392 38 1 0 -0.985365 1.225221 -1.278100 39 1 0 -2.686364 0.082955 -2.517841 40 1 0 -5.988727 -1.269224 0.918745 41 1 0 -5.088819 -0.202978 -3.151953 42 1 0 -3.686955 2.036002 2.224016 43 1 0 3.095119 -1.209377 3.239906 44 1 0 -2.900653 4.328063 -1.165785 45 1 0 5.137216 -1.017689 2.241094 46 1 0 3.057370 -0.055765 -1.396091 47 1 0 7.264107 -0.319651 1.222210 48 1 0 5.203996 0.638252 -2.437584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454820 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545745 4.266736 6.301748 0.000000 5 N 4.998353 3.467994 6.048782 2.944742 0.000000 6 N 2.562173 5.332698 8.687216 3.058257 4.820851 7 N 5.869882 4.596385 6.344625 2.787406 1.350834 8 N 7.094541 4.644060 5.845448 4.734597 2.188148 9 N 9.345254 12.817088 15.677160 9.421752 11.091937 10 C 3.815816 2.888055 5.669543 1.409145 2.451672 11 C 2.840293 3.105571 6.373360 2.395711 3.814238 12 C 3.593756 2.916356 6.358588 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826789 14 C 3.952736 4.110530 6.391151 2.829549 4.997043 15 C 1.749197 4.155670 7.834751 2.983082 4.293728 16 C 5.234940 1.353564 3.594927 3.737806 3.330631 17 C 6.233200 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255107 9.944523 4.298706 5.638447 19 C 6.554626 2.338548 2.347869 4.869163 4.354366 20 C 7.394290 4.115347 2.358422 4.140082 4.557799 21 C 5.883941 3.515760 5.730088 4.167411 1.340777 22 C 1.712541 6.013665 10.143844 5.040277 5.810312 23 C 7.505854 3.595327 1.342717 4.996775 4.854572 24 C 3.975753 7.623688 11.078774 5.079778 6.603563 25 C 7.016619 5.125288 6.190754 3.986497 2.087547 26 C 4.702805 8.726248 12.394240 6.453830 7.752876 27 C 4.966828 8.027367 10.984627 4.782689 6.664391 28 C 6.077177 9.994716 13.481692 7.369966 8.774010 29 C 6.285541 9.388281 12.191875 5.953982 7.824927 30 C 6.759532 10.294763 13.392335 7.157879 8.808461 31 C 8.184086 11.681115 14.638914 8.382091 10.048493 32 H 2.797449 2.361096 6.092766 3.311146 4.052533 33 H 3.241733 3.883387 7.410437 2.565853 2.075255 34 H 3.293179 2.292695 6.379931 3.357240 2.058588 35 H 4.400682 4.958849 6.931886 2.533331 5.181088 36 H 4.822416 3.918326 5.456511 3.125509 5.120333 37 H 3.893449 4.632061 7.088368 3.854928 5.911121 38 H 5.145232 4.566425 6.340695 0.976644 2.465662 39 H 6.426914 4.495215 4.501535 2.331750 3.833090 40 H 6.972803 2.577336 2.611558 5.841825 5.044200 41 H 8.346998 5.199734 2.600997 4.762139 5.369355 42 H 5.780652 3.092723 5.749150 4.832919 2.128638 43 H 2.449417 6.824769 11.106481 6.073586 6.613251 44 H 7.958339 6.126002 6.627468 4.578683 3.128731 45 H 4.435367 8.713599 12.651219 6.959359 8.009038 46 H 4.893291 7.393055 10.047437 3.846408 5.986245 47 H 6.780830 10.862120 14.484284 8.413342 9.692290 48 H 7.109437 9.856204 12.292655 6.110785 8.122984 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985046 2.255330 0.000000 9 N 7.602955 10.708611 12.824582 0.000000 10 C 3.191124 2.945124 4.383068 10.307876 0.000000 11 C 2.483664 4.439020 5.825763 10.025287 1.556553 12 C 3.571668 2.419602 3.596771 10.384742 1.549791 13 C 4.631379 3.311420 4.125778 11.733301 1.531780 14 C 3.005307 5.365017 6.865207 10.069471 2.546771 15 C 1.297557 4.891399 6.464123 8.861604 2.529176 16 C 5.501062 4.152138 4.297596 12.858762 2.570172 17 C 5.440750 3.592339 4.418368 12.084937 2.544919 18 C 1.375819 5.982482 7.793492 6.859209 4.382318 19 C 6.832180 5.042023 4.744573 14.146506 3.860738 20 C 6.783100 4.579560 4.853636 13.434255 3.840023 21 C 6.065248 2.199277 1.324105 12.360324 3.507253 22 C 2.314948 6.420908 7.942951 7.768042 4.753042 23 C 7.360782 5.196082 4.986792 14.384178 4.326846 24 C 2.448970 6.709131 8.678067 5.391744 5.484665 25 C 6.430840 1.323535 1.353611 11.832559 4.039364 26 C 3.734747 7.909717 9.799014 4.832230 6.781628 27 C 2.827975 6.495369 8.631487 4.832498 5.530236 28 C 4.870162 8.771617 10.742751 3.509812 7.876581 29 C 4.212083 7.515430 9.685252 3.509885 6.823801 30 C 5.063464 8.597897 10.693292 2.592093 7.897529 31 C 6.457866 9.732500 11.845264 1.163531 9.213752 32 H 3.327937 4.925425 5.933477 10.929981 2.141522 33 H 2.999036 2.717505 4.209074 9.417912 2.165549 34 H 4.022440 3.298834 3.917536 11.047848 2.202771 35 H 2.764327 5.292282 7.051375 9.268681 2.819045 36 H 4.039498 5.460166 6.747514 11.021510 2.763134 37 H 3.252197 6.374546 7.830127 10.137884 3.497058 38 H 3.752269 1.945371 4.033809 9.614916 1.929741 39 H 5.198973 3.496372 4.752034 11.357762 2.709138 40 H 7.576611 5.867038 5.273907 15.005175 4.724270 41 H 7.518785 5.168992 5.457155 13.820708 4.711580 42 H 6.402820 3.227060 2.154164 12.972666 3.908191 43 H 3.358825 7.255785 8.682414 7.738197 5.766146 44 H 7.142337 2.102566 2.149661 12.019715 4.873401 45 H 4.093841 8.330770 10.071668 5.636196 7.082031 46 H 2.452244 5.727610 7.916794 5.653464 4.738211 47 H 5.836950 9.732981 11.645762 3.491018 8.861994 48 H 4.845886 7.644007 9.863144 3.491092 7.148442 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891949 3.854836 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827973 4.486771 17 C 3.560773 3.635429 1.395885 3.611163 4.890498 18 C 3.665163 4.403780 5.861125 4.277686 2.217222 19 C 4.445708 4.370805 2.449854 4.851787 5.829126 20 C 4.740600 4.792197 2.440261 4.674858 6.151835 21 C 4.803709 2.523871 3.402005 5.991536 5.400929 22 C 3.912917 4.503594 6.154383 4.781116 2.437235 23 C 5.074266 5.062727 2.795202 5.183455 6.522002 24 C 4.924504 5.527322 6.982493 5.318024 3.578016 25 C 5.570226 3.465678 4.006429 6.469720 6.135869 26 C 6.153943 6.679950 8.288190 6.583039 4.722113 27 C 5.200571 5.762608 6.971114 5.365761 4.115719 28 C 7.344182 7.806680 9.382511 7.655686 5.970252 29 C 6.562178 7.034734 8.236536 6.632454 5.501238 30 C 7.522262 7.964055 9.362694 7.679834 6.298477 31 C 8.895427 9.286758 10.656459 8.982918 7.708679 32 H 1.094787 2.806605 2.638568 2.154788 2.114117 33 H 2.845097 1.092474 3.455585 4.187909 2.617945 34 H 2.745378 1.088793 2.861093 4.219336 3.076712 35 H 2.163939 4.187558 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418203 2.703141 3.785982 3.728874 39 H 3.745763 3.881456 2.131143 3.614354 4.907269 40 H 5.161830 5.049958 3.426965 5.636671 6.479470 41 H 5.623756 5.704730 3.426533 5.379604 7.006920 42 H 4.969323 2.862407 3.711432 6.238337 5.568112 43 H 4.949668 5.363955 7.153196 5.830698 3.498211 44 H 6.419495 4.448425 4.798491 7.183217 6.978391 45 H 6.339642 6.866916 8.569958 6.883331 4.849160 46 H 4.546823 5.147776 6.111167 4.615944 3.708903 47 H 8.285535 8.718639 10.374660 8.627659 6.868261 48 H 7.027459 7.462303 8.476179 6.967875 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786130 7.983470 0.000000 20 C 2.762012 1.392004 8.096622 2.428507 0.000000 21 C 3.439581 4.090590 6.840103 4.147092 4.710092 22 C 6.648422 7.243112 1.373371 8.011248 8.523771 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709655 1.467740 9.232263 9.085485 25 C 4.602660 4.080867 7.279435 5.197969 4.728867 26 C 9.106534 9.076493 2.508205 10.473306 10.449351 27 C 8.053274 7.460672 2.478545 9.350378 8.835404 28 C 10.292855 10.057036 3.777479 11.649388 11.439942 29 C 9.369550 8.619358 3.758526 10.646393 9.979760 30 C 10.413992 9.856069 4.267157 11.731389 11.230697 31 C 11.753573 11.064911 5.695692 13.054039 12.426613 32 H 2.755107 3.856809 4.315358 3.989106 4.830078 33 H 4.123332 4.468719 3.612507 5.446813 5.718653 34 H 2.909211 4.161338 4.713278 4.189208 5.156161 35 H 4.551093 3.809518 4.075131 5.572793 4.968531 36 H 3.362497 2.986331 5.339819 4.149279 3.837067 37 H 4.553005 4.616683 4.323593 5.522058 5.572666 38 H 3.982395 2.866322 4.858348 5.029646 4.178772 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154292 3.869938 8.651461 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347715 4.591190 7.109608 3.980428 5.090108 43 H 7.567214 8.278965 2.219677 8.921797 9.548362 44 H 5.483430 4.605840 7.994877 5.958160 5.140196 45 H 9.245733 9.484181 2.740927 10.617963 10.833673 46 H 7.274393 6.487867 2.665989 8.525305 7.850747 47 H 11.234240 11.094222 4.655314 12.600598 12.476502 48 H 9.696822 8.688762 4.628169 10.915095 10.011692 21 22 23 24 25 21 C 0.000000 22 C 6.853826 0.000000 23 C 4.711888 8.834999 0.000000 24 C 7.859908 2.536360 9.745297 0.000000 25 C 2.089800 7.649706 5.229699 8.000086 0.000000 26 C 8.956166 3.029971 11.059052 1.403609 9.169472 27 C 7.982715 3.768179 9.669794 1.403615 7.768178 28 C 10.003126 4.411597 12.148171 2.425137 10.004595 29 C 9.138529 4.951270 10.892315 2.425992 8.732589 30 C 10.088179 5.212570 12.075769 2.799652 9.808564 31 C 11.323488 6.617429 13.335114 4.228213 10.894378 32 H 4.797789 4.233791 4.856991 5.688928 5.924572 33 H 3.247337 3.775208 6.101400 4.630884 3.889929 34 H 2.645798 4.497225 5.139896 5.981293 4.132591 35 H 6.304745 4.871474 5.719491 4.864051 6.452099 36 H 5.961840 5.803190 4.323034 6.375248 6.415450 37 H 6.876155 4.697791 5.948928 5.370464 7.496868 38 H 3.671178 5.579696 5.076067 5.536370 3.129336 39 H 4.554646 7.206484 3.375042 7.309909 4.103673 40 H 4.637372 8.530628 2.164082 9.965341 5.932469 41 H 5.520203 9.390012 2.146713 9.746080 5.204379 42 H 1.080769 6.922288 4.803370 8.247428 3.149698 43 H 7.584227 1.081200 9.807879 2.945858 8.443373 44 H 3.135141 8.478650 5.778264 8.578739 1.081214 45 H 9.135270 2.738690 11.322554 2.164548 9.573069 46 H 7.324591 4.028948 8.748524 2.148134 7.000829 47 H 10.886051 5.076699 13.148451 3.409854 10.946981 48 H 9.440764 5.892828 11.027255 3.411061 8.805953 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134352 8.076458 7.512713 8.386274 33 H 5.731541 4.910518 6.825366 6.149742 7.007727 34 H 7.024391 6.427559 8.244161 7.740406 8.562643 35 H 6.187671 4.660758 7.125537 5.841386 6.979675 36 H 7.661088 6.340296 8.715447 7.574319 8.680293 37 H 6.510410 5.573892 7.606947 6.818158 7.743855 38 H 6.874751 5.163515 7.721821 6.239490 7.448182 39 H 8.704007 6.881460 9.575352 7.946201 9.241388 40 H 11.149887 10.190490 12.375367 11.514548 12.545507 41 H 11.133037 9.363878 12.047858 10.426331 11.729276 42 H 9.279027 8.530639 10.407928 9.744405 10.622064 43 H 2.927628 4.311124 4.259504 5.312226 5.292655 44 H 9.750798 8.196473 10.477633 9.042387 10.155631 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878405 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322574 3.301125 0.000000 34 H 9.925575 2.578088 1.778482 0.000000 35 H 8.218941 3.061666 4.289300 4.727586 0.000000 36 H 9.955205 2.501237 4.743044 4.520134 1.775669 37 H 9.049731 2.483912 4.905945 4.855761 1.774303 38 H 8.613343 4.033232 2.566557 3.473930 3.486810 39 H 10.381136 4.310104 4.507687 4.621380 3.490806 40 H 13.895149 4.521079 6.126002 4.662601 6.452907 41 H 12.859394 5.808305 6.570002 6.159629 5.525928 42 H 11.905201 4.726801 3.641129 2.544268 6.711845 43 H 6.626687 5.172364 4.590711 5.262720 5.934190 44 H 11.147114 6.857676 4.779879 5.184206 7.047451 45 H 4.583095 6.842692 5.943367 7.047394 6.647483 46 H 4.597680 5.562935 4.412219 5.915250 3.817463 47 H 2.673675 8.957271 7.720353 9.090149 8.141644 48 H 2.673386 8.041528 6.636321 8.266528 6.066365 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983294 4.821818 0.000000 39 H 3.133476 4.671951 2.394812 0.000000 40 H 4.961522 6.181011 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731745 2.501129 4.303173 42 H 6.195795 7.016031 4.496751 5.225015 4.233958 43 H 6.849209 5.674941 6.556676 8.261193 9.375907 44 H 7.091623 8.242645 3.648091 4.460372 6.723920 45 H 7.970089 6.712323 7.409546 9.223192 11.207073 46 H 5.513620 4.974526 4.242471 5.853892 9.416094 47 H 9.700357 8.515562 8.757395 10.637760 13.290274 48 H 7.821822 7.237760 6.324328 7.910283 11.839783 41 42 43 44 45 41 H 0.000000 42 H 5.989932 0.000000 43 H 10.432906 7.586900 0.000000 44 H 5.409553 4.166841 9.274839 0.000000 45 H 11.589672 9.337629 2.281344 10.236759 0.000000 46 H 8.334574 7.935149 4.777521 7.400610 4.298857 47 H 13.105025 11.246265 4.716266 11.429178 2.459481 48 H 10.351813 10.135740 6.332060 8.995416 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1929739166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1387142812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3345 2805. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001355 -0.000001814 -0.000001402 2 9 0.000000948 -0.000001175 0.000000949 3 9 -0.000000625 0.000000882 0.000002685 4 8 -0.000000521 0.000000941 0.000000694 5 7 0.000000381 -0.000000652 0.000002059 6 7 0.000000161 -0.000000093 -0.000001498 7 7 -0.000000073 0.000000324 0.000002693 8 7 0.000000181 -0.000000456 0.000004157 9 7 -0.000000833 0.000001209 -0.000003355 10 6 -0.000000098 0.000000042 0.000000490 11 6 0.000000080 -0.000000081 -0.000000499 12 6 0.000000386 -0.000000860 0.000001143 13 6 -0.000000284 0.000000312 0.000001351 14 6 -0.000000322 0.000000582 -0.000001332 15 6 0.000000417 -0.000000589 -0.000001140 16 6 0.000000295 -0.000000355 0.000001256 17 6 -0.000000804 0.000001092 0.000001553 18 6 0.000000539 -0.000000830 -0.000001853 19 6 0.000000153 -0.000000176 0.000001862 20 6 -0.000000938 0.000001336 0.000001956 21 6 0.000000539 -0.000000789 0.000003314 22 6 0.000001114 -0.000001439 -0.000001875 23 6 -0.000000689 0.000000691 0.000002174 24 6 0.000000303 -0.000000349 -0.000002146 25 6 -0.000000111 -0.000000070 0.000003586 26 6 0.000000469 -0.000000750 -0.000002838 27 6 -0.000000374 0.000000539 -0.000001755 28 6 0.000000335 -0.000000374 -0.000003071 29 6 -0.000000645 0.000000974 -0.000002301 30 6 -0.000000423 0.000000447 -0.000002719 31 6 -0.000000408 0.000000951 -0.000003221 32 1 0.000000456 -0.000000742 -0.000000552 33 1 0.000000579 -0.000000788 0.000000855 34 1 0.000000955 -0.000001356 0.000001126 35 1 -0.000000771 0.000001023 -0.000001287 36 1 -0.000000582 0.000000835 -0.000000899 37 1 -0.000000207 0.000000334 -0.000002059 38 1 -0.000000556 0.000000764 0.000001316 39 1 -0.000001190 0.000001612 0.000001302 40 1 0.000000436 -0.000000674 0.000001953 41 1 -0.000001457 0.000002000 0.000002263 42 1 0.000001046 -0.000001551 0.000003080 43 1 0.000001483 -0.000002086 -0.000002196 44 1 -0.000000570 0.000000727 0.000004206 45 1 0.000001057 -0.000001389 -0.000003016 46 1 -0.000000677 0.000000911 -0.000001447 47 1 0.000000580 -0.000000707 -0.000003592 48 1 -0.000001089 0.000001615 -0.000001968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004206 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000065 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= 2.59D-11 DEPred=-8.94D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-6.50921125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 -0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 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R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R49 2.65020 0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00000 0.00000 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-0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12117 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00001 0.00001 3.12492 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.894909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761748 -1.633119 2.627133 2 9 0 -3.562614 -1.017899 1.751495 3 9 0 -6.953653 -0.906170 -1.480708 4 8 0 -0.769902 0.275567 -1.203622 5 7 0 -2.138748 1.986174 0.764008 6 7 0 1.556316 -1.068448 0.257631 7 7 0 -1.855259 2.696685 -0.349347 8 7 0 -3.726392 3.486119 0.631557 9 7 0 8.613574 0.928082 -1.745838 10 6 0 -1.497813 -0.216162 -0.101788 11 6 0 -0.873092 -1.582563 0.305064 12 6 0 -1.381776 0.793722 1.068050 13 6 0 -2.971742 -0.418637 -0.466324 14 6 0 -0.802277 -2.536239 -0.888881 15 6 0 0.489298 -1.406004 0.914276 16 6 0 -3.934332 -0.803310 0.467784 17 6 0 -3.417789 -0.208283 -1.772192 18 6 0 2.655890 -0.964236 1.077970 19 6 0 -5.274494 -0.973798 0.158909 20 6 0 -4.752356 -0.368192 -2.134180 21 6 0 -3.260879 2.458867 1.325317 22 6 0 2.411822 -1.233724 2.402340 23 6 0 -5.660371 -0.748557 -1.155952 24 6 0 3.943023 -0.572130 0.491622 25 6 0 -2.836153 3.584625 -0.383350 26 6 0 5.139547 -0.645080 1.221777 27 6 0 3.982856 -0.109203 -0.832858 28 6 0 6.342443 -0.258783 0.652514 29 6 0 5.180372 0.278253 -1.413963 30 6 0 6.367815 0.206426 -0.671256 31 6 0 7.605537 0.603989 -1.263520 32 1 0 -1.531104 -2.008907 1.069139 33 1 0 -0.331256 1.063726 1.198455 34 1 0 -1.765295 0.383501 2.000843 35 1 0 -0.133750 -2.135231 -1.652119 36 1 0 -1.794006 -2.674806 -1.327452 37 1 0 -0.424510 -3.511283 -0.570414 38 1 0 -0.985362 1.225234 -1.278085 39 1 0 -2.686364 0.082982 -2.517838 40 1 0 -5.988725 -1.269234 0.918736 41 1 0 -5.088819 -0.202946 -3.151951 42 1 0 -3.686956 2.035983 2.224032 43 1 0 3.095112 -1.209372 3.239905 44 1 0 -2.900663 4.328060 -1.165761 45 1 0 5.137200 -1.017574 2.241133 46 1 0 3.057388 -0.055875 -1.396130 47 1 0 7.264091 -0.319546 1.222246 48 1 0 5.204016 0.638134 -2.437626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454811 0.000000 3 F 8.770988 4.686018 0.000000 4 O 4.545737 4.266733 6.301750 0.000000 5 N 4.998339 3.467993 6.048778 2.944739 0.000000 6 N 2.562173 5.332694 8.687217 3.058256 4.820854 7 N 5.869869 4.596382 6.344617 2.787401 1.350834 8 N 7.094528 4.644057 5.845433 4.734592 2.188148 9 N 9.345256 12.817088 15.677160 9.421752 11.091949 10 C 3.815809 2.888052 5.669543 1.409145 2.451670 11 C 2.840293 3.105565 6.373359 2.395711 3.814236 12 C 3.593743 2.916354 6.358586 2.409018 1.444781 13 C 4.998339 2.372123 4.137907 2.423557 2.826785 14 C 3.952741 4.110523 6.391151 2.829552 4.997041 15 C 1.749197 4.155665 7.834750 2.983079 4.293726 16 C 5.234934 1.353564 3.594927 3.737805 3.330629 17 C 6.233197 3.618400 3.615846 2.751124 3.589414 18 C 2.536747 6.255102 9.944522 4.298701 5.638443 19 C 6.554621 2.338549 2.347869 4.869163 4.354363 20 C 7.394287 4.115346 2.358422 4.140085 4.557794 21 C 5.883927 3.515760 5.730081 4.167409 1.340777 22 C 1.712540 6.013656 10.143840 5.040267 5.810298 23 C 7.505851 3.595327 1.342716 4.996778 4.854568 24 C 3.975753 7.623684 11.078773 5.079774 6.603563 25 C 7.016605 5.125284 6.190739 3.986490 2.087546 26 C 4.702805 8.726236 12.394236 6.453816 7.752847 27 C 4.966830 8.027374 10.984631 4.782701 6.664430 28 C 6.077177 9.994706 13.481688 7.369954 8.773988 29 C 6.285543 9.388287 12.191878 5.953992 7.824965 30 C 6.759533 10.294762 13.392334 7.157877 8.808468 31 C 8.184088 11.681114 14.638913 8.382090 10.048503 32 H 2.797451 2.361088 6.092765 3.311147 4.052531 33 H 3.241720 3.883386 7.410435 2.565849 2.075255 34 H 3.293166 2.292695 6.379931 3.357239 2.058589 35 H 4.400686 4.958843 6.931887 2.533335 5.181087 36 H 4.822420 3.918320 5.456512 3.125512 5.120331 37 H 3.893458 4.632054 7.088368 3.854930 5.911119 38 H 5.145221 4.566424 6.340697 0.976644 2.465659 39 H 6.426913 4.495215 4.501535 2.331754 3.833085 40 H 6.972798 2.577338 2.611558 5.841825 5.044199 41 H 8.346996 5.199734 2.600997 4.762142 5.369348 42 H 5.780637 3.092725 5.749145 4.832916 2.128638 43 H 2.449416 6.824759 11.106475 6.073575 6.613234 44 H 7.958326 6.125997 6.627449 4.578676 3.128730 45 H 4.435366 8.713581 12.651215 6.959340 8.008984 46 H 4.893293 7.393068 10.047443 3.846436 5.986318 47 H 6.780829 10.862105 14.484279 8.413325 9.692250 48 H 7.109439 9.856215 12.292660 6.110804 8.123046 6 7 8 9 10 6 N 0.000000 7 N 5.116981 0.000000 8 N 6.985049 2.255330 0.000000 9 N 7.602955 10.708624 12.824599 0.000000 10 C 3.191125 2.945120 4.383063 10.307878 0.000000 11 C 2.483664 4.439017 5.825758 10.025287 1.556553 12 C 3.571672 2.419601 3.596770 10.384750 1.549791 13 C 4.631380 3.311412 4.125768 11.733302 1.531780 14 C 3.005305 5.365013 6.865201 10.069466 2.546772 15 C 1.297557 4.891396 6.464120 8.861604 2.529175 16 C 5.501061 4.152134 4.297588 12.858763 2.570171 17 C 5.440752 3.592329 4.418354 12.084938 2.544919 18 C 1.375819 5.982478 7.793489 6.859210 4.382316 19 C 6.832179 5.042017 4.744563 14.146507 3.860738 20 C 6.783101 4.579550 4.853619 13.434256 3.840023 21 C 6.065251 2.199277 1.324105 12.360337 3.507250 22 C 2.314948 6.420894 7.942938 7.768044 4.753035 23 C 7.360782 5.196074 4.986777 14.384179 4.326845 24 C 2.448970 6.709132 8.678069 5.391745 5.484665 25 C 6.430842 1.323535 1.353612 11.832576 4.039357 26 C 3.734751 7.909686 9.798982 4.832230 6.781618 27 C 2.827970 6.495413 8.631533 4.832498 5.530248 28 C 4.870164 8.771592 10.742726 3.509812 7.876573 29 C 4.212080 7.515473 9.685298 3.509885 6.823812 30 C 5.063464 8.597905 10.693303 2.592093 7.897531 31 C 6.457866 9.732511 11.845278 1.163531 9.213754 32 H 3.327937 4.925421 5.933471 10.929981 2.141521 33 H 2.999040 2.717505 4.209075 9.417922 2.165548 34 H 4.022442 3.298834 3.917536 11.047856 2.202771 35 H 2.764325 5.292280 7.051371 9.268676 2.819046 36 H 4.039497 5.460162 6.747506 11.021505 2.763135 37 H 3.252195 6.374542 7.830121 10.137877 3.497058 38 H 3.752270 1.945365 4.033805 9.614919 1.929741 39 H 5.198976 3.496360 4.752019 11.357764 2.709139 40 H 7.576610 5.867034 5.273899 15.005176 4.724269 41 H 7.518787 5.168981 5.457137 13.820707 4.711580 42 H 6.402822 3.227060 2.154165 12.972678 3.908189 43 H 3.358826 7.255769 8.682398 7.738202 5.766138 44 H 7.142339 2.102566 2.149662 12.019734 4.873394 45 H 4.093848 8.330714 10.071606 5.636195 7.082015 46 H 2.452234 5.727692 7.916875 5.653465 4.738235 47 H 5.836954 9.732939 11.645717 3.491017 8.861982 48 H 4.845880 7.644077 9.863220 3.491093 7.148460 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520733 2.520340 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891947 3.854835 2.489372 0.000000 16 C 3.163052 3.070240 1.395389 3.827970 4.486769 17 C 3.560775 3.635428 1.395885 3.611166 4.890498 18 C 3.665164 4.403778 5.861123 4.277688 2.217223 19 C 4.445705 4.370803 2.449854 4.851785 5.829124 20 C 4.740601 4.792195 2.440261 4.674860 6.151835 21 C 4.803706 2.523870 3.402000 5.991534 5.400927 22 C 3.912917 4.503582 6.154378 4.781121 2.437235 23 C 5.074266 5.062725 2.795203 5.183456 6.522002 24 C 4.924504 5.527323 6.982492 5.318024 3.578016 25 C 5.570220 3.465677 4.006417 6.469713 6.135865 26 C 6.153947 6.679928 8.288183 6.583056 4.722116 27 C 5.200567 5.762638 6.971122 5.365738 4.115716 28 C 7.344185 7.806663 9.382505 7.655699 5.970255 29 C 6.562174 7.034762 8.236543 6.632433 5.501236 30 C 7.522262 7.964061 9.362694 7.679830 6.298477 31 C 8.895427 9.286766 10.656460 8.982913 7.708679 32 H 1.094787 2.806604 2.638569 2.154788 2.114118 33 H 2.845097 1.092474 3.455583 4.187909 2.617944 34 H 2.745378 1.088794 2.861094 4.219336 3.076710 35 H 2.163940 4.187559 3.522358 1.090994 2.739771 36 H 2.169375 4.235452 2.686802 1.093194 3.442191 37 H 2.165098 4.704677 4.007953 1.093088 2.733413 38 H 3.225320 2.418201 2.703141 3.785984 3.728871 39 H 3.745767 3.881455 2.131143 3.614361 4.907272 40 H 5.161828 5.049957 3.426965 5.636668 6.479468 41 H 5.623757 5.704728 3.426533 5.379608 7.006921 42 H 4.969320 2.862405 3.711429 6.238334 5.568109 43 H 4.949667 5.363941 7.153189 5.830702 3.498211 44 H 6.419488 4.448424 4.798478 7.183208 6.978387 45 H 6.339652 6.866874 8.569947 6.883365 4.849167 46 H 4.546814 5.147832 6.111183 4.615899 3.708897 47 H 8.285541 8.718609 10.374650 8.627680 6.868264 48 H 7.027453 7.462348 8.476192 6.967841 6.135334 16 17 18 19 20 16 C 0.000000 17 C 2.374524 0.000000 18 C 6.620366 6.751626 0.000000 19 C 1.385823 2.786129 7.983468 0.000000 20 C 2.762012 1.392004 8.096622 2.428506 0.000000 21 C 3.439578 4.090582 6.840100 4.147088 4.710083 22 C 6.648416 7.243108 1.373371 8.011243 8.523767 23 C 2.370386 2.387640 8.613775 1.388702 1.387840 24 C 7.880782 7.709655 1.467740 9.232262 9.085485 25 C 4.602652 4.080849 7.279432 5.197958 4.728848 26 C 9.106526 9.076488 2.508205 10.473299 10.449347 27 C 8.053280 7.460678 2.478545 9.350383 8.835409 28 C 10.292848 10.057031 3.777479 11.649383 11.439938 29 C 9.369556 8.619363 3.758526 10.646398 9.979764 30 C 10.413991 9.856069 4.267157 11.731389 11.230697 31 C 11.753573 11.064911 5.695693 13.054039 12.426613 32 H 2.755104 3.856810 4.315360 3.989103 4.830079 33 H 4.123331 4.468717 3.612504 5.446812 5.718651 34 H 2.909212 4.161338 4.713275 4.189208 5.156161 35 H 4.551091 3.809522 4.075133 5.572791 4.968534 36 H 3.362494 2.986336 5.339820 4.149277 3.837071 37 H 4.553002 4.616687 4.323596 5.522055 5.572669 38 H 3.982395 2.866324 4.858342 5.029647 4.178774 39 H 3.355127 1.084346 6.524276 3.870423 2.149203 40 H 2.154292 3.869938 8.651459 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404479 1.084606 42 H 3.347713 4.591185 7.109604 3.980425 5.090103 43 H 7.567207 8.278959 2.219678 8.921790 9.548357 44 H 5.483420 4.605820 7.994873 5.958147 5.140174 45 H 9.245721 9.484174 2.740929 10.617954 10.833668 46 H 7.274406 6.487879 2.665988 8.525315 7.850756 47 H 11.234229 11.094214 4.655315 12.600589 12.476496 48 H 9.696833 8.688772 4.628170 10.915104 10.011699 21 22 23 24 25 21 C 0.000000 22 C 6.853812 0.000000 23 C 4.711881 8.834995 0.000000 24 C 7.859910 2.536360 9.745296 0.000000 25 C 2.089800 7.649693 5.229684 8.000088 0.000000 26 C 8.956135 3.029969 11.059047 1.403609 9.169440 27 C 7.982756 3.768183 9.669798 1.403615 7.768224 28 C 10.003103 4.411596 12.148167 2.425137 10.004570 29 C 9.138569 4.951274 10.892320 2.425993 8.732636 30 C 10.088188 5.212572 12.075769 2.799653 9.808575 31 C 11.323500 6.617431 13.335115 4.228214 10.894392 32 H 4.797786 4.233792 4.856991 5.688929 5.924565 33 H 3.247338 3.775194 6.101399 4.630885 3.889929 34 H 2.645799 4.497213 5.139896 5.981293 4.132591 35 H 6.304743 4.871477 5.719492 4.864050 6.452093 36 H 5.961837 5.803194 4.323034 6.375247 6.415441 37 H 6.876152 4.697799 5.948929 5.370464 7.496861 38 H 3.671175 5.579683 5.076069 5.536366 3.129330 39 H 4.554638 7.206481 3.375042 7.309910 4.103654 40 H 4.637369 8.530623 2.164082 9.965339 5.932461 41 H 5.520194 9.390009 2.146713 9.746080 5.204359 42 H 1.080769 6.922274 4.803365 8.247428 3.149698 43 H 7.584210 1.081200 9.807874 2.945860 8.443357 44 H 3.135141 8.478637 5.778246 8.578742 1.081214 45 H 9.135211 2.738684 11.322548 2.164548 9.573009 46 H 7.324664 4.028953 8.748533 2.148133 7.000914 47 H 10.886009 5.076697 13.148444 3.409854 10.946936 48 H 9.440829 5.892832 11.027262 3.411061 8.806031 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385729 2.792195 0.000000 29 C 2.793087 1.386308 2.430873 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717248 2.451728 2.451563 1.428562 32 H 6.810353 6.134348 8.076462 7.512710 8.386274 33 H 5.731514 4.910556 6.825345 6.149776 7.007734 34 H 7.024369 6.427586 8.244145 7.740431 8.562648 35 H 6.187688 4.660732 7.125550 5.841363 6.979671 36 H 7.661104 6.340275 8.715459 7.574298 8.680289 37 H 6.510437 5.573859 7.606968 6.818128 7.743850 38 H 6.874729 5.163540 7.721803 6.239512 7.448183 39 H 8.704004 6.881468 9.575348 7.946207 9.241389 40 H 11.149880 10.190495 12.375362 11.514553 12.545507 41 H 11.133034 9.363881 12.047855 10.426334 11.729275 42 H 9.278997 8.530676 10.407904 9.744441 10.622072 43 H 2.927624 4.311132 4.259504 5.312234 5.292661 44 H 9.750766 8.196521 10.477607 9.042437 10.155643 45 H 1.085285 3.406914 2.133562 3.878242 3.390369 46 H 3.396467 1.084717 3.876815 2.149191 3.398996 47 H 2.149339 3.877395 1.085229 3.413040 2.159932 48 H 3.878405 2.150587 3.413128 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785026 0.000000 33 H 8.322582 3.301125 0.000000 34 H 9.925582 2.578087 1.778482 0.000000 35 H 8.218936 3.061667 4.289301 4.727587 0.000000 36 H 9.955200 2.501238 4.743044 4.520135 1.775669 37 H 9.049725 2.483912 4.905945 4.855760 1.774302 38 H 8.613345 4.033232 2.566552 3.473928 3.486813 39 H 10.381137 4.310108 4.507685 4.621381 3.490813 40 H 13.895149 4.521075 6.126002 4.662602 6.452905 41 H 12.859393 5.808307 6.569999 6.159628 5.525932 42 H 11.905211 4.726797 3.641128 2.544267 6.711844 43 H 6.626693 5.172364 4.590696 5.262705 5.934194 44 H 11.147130 6.857668 4.779880 5.184206 7.047444 45 H 4.583094 6.842703 5.943315 7.047353 6.647517 46 H 4.597681 5.562926 4.412289 5.915298 3.817409 47 H 2.673674 8.957278 7.720318 9.090121 8.141666 48 H 2.673386 8.041522 6.636374 8.266568 6.066327 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983297 4.821820 0.000000 39 H 3.133483 4.671958 2.394814 0.000000 40 H 4.961518 6.181006 6.006832 4.954202 0.000000 41 H 4.504961 6.274170 4.731747 2.501128 4.303173 42 H 6.195792 7.016027 4.496749 5.225009 4.233957 43 H 6.849213 5.674950 6.556661 8.261189 9.375900 44 H 7.091612 8.242637 3.648085 4.460350 6.723909 45 H 7.970121 6.712376 7.409510 9.223187 11.207063 46 H 5.513578 4.974461 4.242523 5.853905 9.416104 47 H 9.700378 8.515597 8.757367 10.637754 13.290265 48 H 7.821788 7.237710 6.324368 7.910293 11.839792 41 42 43 44 45 41 H 0.000000 42 H 5.989926 0.000000 43 H 10.432901 7.586882 0.000000 44 H 5.409528 4.166842 9.274824 0.000000 45 H 11.589669 9.337571 2.281328 10.236697 0.000000 46 H 8.334580 7.935215 4.777531 7.400698 4.298856 47 H 13.105021 11.246223 4.716262 11.429131 2.459480 48 H 10.351818 10.135800 6.332071 8.995500 4.963529 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484829 4.307635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865704 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1938501569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1395904635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2304 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1466 488. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 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 0.000001084 -0.000001641 -0.000001437 2 9 0.000000677 -0.000001233 0.000001081 3 9 -0.000000724 0.000000880 0.000002662 4 8 -0.000000564 0.000000533 0.000000371 5 7 0.000000305 -0.000000507 0.000002702 6 7 0.000000136 -0.000000209 -0.000001270 7 7 -0.000000256 0.000000070 0.000002644 8 7 0.000000452 -0.000000444 0.000003936 9 7 -0.000000845 0.000001215 -0.000003384 10 6 0.000000075 0.000000001 0.000000729 11 6 0.000000267 -0.000000354 -0.000000717 12 6 0.000000670 -0.000000537 0.000001262 13 6 -0.000000119 0.000000212 0.000000835 14 6 -0.000000442 0.000000493 -0.000001196 15 6 0.000000489 -0.000000642 -0.000001018 16 6 0.000000108 -0.000000390 0.000001496 17 6 -0.000000839 0.000001135 0.000001386 18 6 0.000000427 -0.000000601 -0.000001897 19 6 0.000000083 -0.000000169 0.000001872 20 6 -0.000001055 0.000001328 0.000002062 21 6 0.000000692 -0.000001090 0.000002920 22 6 0.000001190 -0.000001682 -0.000001884 23 6 -0.000000312 0.000000709 0.000002130 24 6 0.000000247 -0.000000222 -0.000002206 25 6 -0.000000494 0.000000575 0.000003812 26 6 0.000000731 -0.000000767 -0.000002738 27 6 -0.000000383 0.000000626 -0.000002117 28 6 0.000000252 -0.000000435 -0.000002994 29 6 -0.000000729 0.000000942 -0.000002101 30 6 -0.000000254 0.000000538 -0.000002919 31 6 -0.000000633 0.000000860 -0.000003060 32 1 0.000000631 -0.000000713 -0.000000603 33 1 0.000000526 -0.000000814 0.000000919 34 1 0.000000906 -0.000001345 0.000001050 35 1 -0.000000693 0.000001125 -0.000001336 36 1 -0.000000572 0.000000844 -0.000000869 37 1 -0.000000243 0.000000394 -0.000002090 38 1 -0.000000653 0.000000873 0.000001277 39 1 -0.000001119 0.000001599 0.000001380 40 1 0.000000464 -0.000000684 0.000002026 41 1 -0.000001462 0.000001998 0.000002257 42 1 0.000001006 -0.000001428 0.000003046 43 1 0.000001605 -0.000002121 -0.000002217 44 1 -0.000000573 0.000000713 0.000004217 45 1 0.000001074 -0.000001475 -0.000003052 46 1 -0.000000578 0.000000951 -0.000001419 47 1 0.000000615 -0.000000772 -0.000003527 48 1 -0.000001171 0.000001661 -0.000002018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004217 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000084 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= -9.09D-13 DEPred=-1.89D-11 R= 4.80D-02 Trust test= 4.80D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08771 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-8.10689418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04935275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 -0.00000 0.00000 -0.00000 -0.00000 3.30550 R2 3.23623 0.00000 0.00000 0.00000 0.00000 3.23623 R3 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.66290 0.00000 0.00000 0.00000 0.00000 2.66290 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73024 0.00000 0.00000 0.00000 0.00000 2.73024 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45203 -0.00000 0.00000 -0.00000 -0.00000 2.45203 R11 2.59992 -0.00000 0.00000 -0.00000 -0.00000 2.59992 R12 2.50112 0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50220 0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R15 2.19876 -0.00000 0.00000 -0.00000 -0.00000 2.19876 R16 2.94146 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83989 -0.00000 0.00000 -0.00000 -0.00000 2.83989 R21 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 R22 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00000 0.00000 0.00000 2.63690 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62427 0.00000 0.00000 0.00000 0.00000 2.62427 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65244 R41 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R48 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R49 2.65020 0.00000 0.00000 0.00000 0.00000 2.65020 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56205 A2 1.85977 -0.00000 0.00000 -0.00000 -0.00000 1.85977 A3 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26709 A6 1.95539 0.00000 0.00000 -0.00000 -0.00000 1.95539 A7 1.79109 0.00000 0.00000 0.00000 0.00000 1.79109 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90091 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90960 -0.00000 0.00000 -0.00000 -0.00000 1.90960 A14 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A19 1.90686 0.00000 0.00000 0.00000 0.00000 1.90686 A20 1.88358 -0.00000 0.00000 -0.00000 -0.00000 1.88358 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A23 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A24 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A27 2.14232 0.00000 0.00000 0.00000 0.00000 2.14232 A28 2.10620 -0.00000 0.00000 -0.00000 -0.00000 2.10620 A29 2.03461 -0.00000 0.00000 0.00000 0.00000 2.03461 A30 1.92329 -0.00000 0.00000 -0.00000 -0.00000 1.92329 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A33 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 0.00000 -0.00000 -0.00000 2.15534 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05809 -0.00000 0.00000 -0.00000 -0.00000 2.05809 A44 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A45 2.00213 -0.00000 0.00000 0.00000 0.00000 2.00213 A46 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A47 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 A48 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A49 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A50 2.12336 0.00000 0.00000 0.00000 0.00000 2.12336 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A54 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21510 A57 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A58 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A59 2.25273 -0.00000 0.00000 -0.00000 -0.00000 2.25273 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A62 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A63 2.12453 -0.00000 0.00000 -0.00000 -0.00000 2.12453 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A66 2.00350 -0.00000 0.00000 -0.00000 -0.00000 2.00350 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15720 0.00000 0.00000 0.00000 0.00000 2.15720 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09970 A71 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A78 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A80 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A81 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A84 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12647 -0.00000 0.00000 -0.00001 -0.00001 -3.12647 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.12621 0.00000 0.00000 -0.00000 -0.00000 3.12621 D5 -2.85307 -0.00000 0.00000 -0.00000 -0.00000 -2.85307 D6 -0.76850 -0.00000 0.00000 0.00000 0.00000 -0.76850 D7 1.34132 0.00000 0.00000 0.00000 0.00000 1.34133 D8 3.00613 0.00000 0.00000 0.00001 0.00001 3.00614 D9 0.01314 0.00000 0.00000 0.00000 0.00000 0.01314 D10 -1.01167 -0.00000 0.00000 -0.00000 -0.00000 -1.01168 D11 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-0.00000 -0.00456 D121 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.999071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633117 2.627140 2 9 0 -3.562619 -1.017883 1.751503 3 9 0 -6.953654 -0.906185 -1.480704 4 8 0 -0.769906 0.275555 -1.203630 5 7 0 -2.138748 1.986181 0.763993 6 7 0 1.556315 -1.068443 0.257637 7 7 0 -1.855257 2.696687 -0.349365 8 7 0 -3.726385 3.486133 0.631537 9 7 0 8.613570 0.928095 -1.745834 10 6 0 -1.497814 -0.216164 -0.101789 11 6 0 -0.873092 -1.582562 0.305073 12 6 0 -1.381776 0.793730 1.068041 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802277 -2.536246 -0.888866 15 6 0 0.489298 -1.406000 0.914284 16 6 0 -3.934334 -0.803306 0.467789 17 6 0 -3.417790 -0.208302 -1.772193 18 6 0 2.655891 -0.964235 1.077973 19 6 0 -5.274497 -0.973796 0.158915 20 6 0 -4.752357 -0.368215 -2.134180 21 6 0 -3.260877 2.458880 1.325299 22 6 0 2.411827 -1.233728 2.402343 23 6 0 -5.660372 -0.748569 -1.155948 24 6 0 3.943023 -0.572128 0.491624 25 6 0 -2.836146 3.584632 -0.383370 26 6 0 5.139556 -0.645140 1.221758 27 6 0 3.982846 -0.109139 -0.832834 28 6 0 6.342451 -0.258839 0.652496 29 6 0 5.180361 0.278321 -1.413938 30 6 0 6.367813 0.206434 -0.671252 31 6 0 7.605535 0.604000 -1.263516 32 1 0 -1.531103 -2.008900 1.069151 33 1 0 -0.331257 1.063733 1.198446 34 1 0 -1.765296 0.383515 2.000837 35 1 0 -0.133750 -2.135241 -1.652107 36 1 0 -1.794006 -2.674816 -1.327435 37 1 0 -0.424509 -3.511287 -0.570392 38 1 0 -0.985366 1.225221 -1.278100 39 1 0 -2.686364 0.082955 -2.517841 40 1 0 -5.988727 -1.269225 0.918745 41 1 0 -5.088819 -0.202979 -3.151953 42 1 0 -3.686956 2.036002 2.224016 43 1 0 3.095119 -1.209377 3.239906 44 1 0 -2.900654 4.328064 -1.165784 45 1 0 5.137216 -1.017689 2.241094 46 1 0 3.057371 -0.055766 -1.396091 47 1 0 7.264107 -0.319652 1.222210 48 1 0 5.203997 0.638251 -2.437585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454821 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545745 4.266736 6.301748 0.000000 5 N 4.998353 3.467994 6.048782 2.944742 0.000000 6 N 2.562173 5.332698 8.687217 3.058257 4.820851 7 N 5.869883 4.596386 6.344625 2.787406 1.350834 8 N 7.094542 4.644061 5.845450 4.734598 2.188148 9 N 9.345254 12.817089 15.677160 9.421752 11.091940 10 C 3.815816 2.888055 5.669543 1.409145 2.451672 11 C 2.840293 3.105572 6.373360 2.395711 3.814238 12 C 3.593756 2.916357 6.358588 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826789 14 C 3.952736 4.110530 6.391151 2.829549 4.997043 15 C 1.749197 4.155671 7.834751 2.983082 4.293728 16 C 5.234940 1.353564 3.594927 3.737806 3.330631 17 C 6.233200 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255108 9.944524 4.298706 5.638448 19 C 6.554626 2.338548 2.347869 4.869163 4.354366 20 C 7.394291 4.115347 2.358422 4.140082 4.557799 21 C 5.883941 3.515761 5.730089 4.167412 1.340777 22 C 1.712541 6.013666 10.143844 5.040278 5.810313 23 C 7.505854 3.595326 1.342717 4.996775 4.854572 24 C 3.975753 7.623689 11.078774 5.079778 6.603564 25 C 7.016619 5.125290 6.190755 3.986498 2.087547 26 C 4.702805 8.726249 12.394240 6.453830 7.752877 27 C 4.966828 8.027369 10.984628 4.782690 6.664393 28 C 6.077177 9.994717 13.481692 7.369967 8.774012 29 C 6.285541 9.388283 12.191876 5.953983 7.824929 30 C 6.759532 10.294764 13.392335 7.157880 8.808462 31 C 8.184086 11.681117 14.638914 8.382092 10.048495 32 H 2.797449 2.361096 6.092767 3.311146 4.052533 33 H 3.241733 3.883387 7.410437 2.565854 2.075255 34 H 3.293180 2.292695 6.379930 3.357240 2.058588 35 H 4.400682 4.958849 6.931886 2.533331 5.181088 36 H 4.822416 3.918326 5.456512 3.125508 5.120333 37 H 3.893449 4.632061 7.088368 3.854928 5.911121 38 H 5.145233 4.566426 6.340694 0.976645 2.465663 39 H 6.426914 4.495215 4.501535 2.331750 3.833091 40 H 6.972803 2.577336 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762139 5.369355 42 H 5.780652 3.092724 5.749150 4.832920 2.128638 43 H 2.449417 6.824770 11.106482 6.073587 6.613252 44 H 7.958340 6.126003 6.627470 4.578684 3.128731 45 H 4.435367 8.713600 12.651220 6.959360 8.009039 46 H 4.893291 7.393056 10.047437 3.846409 5.986247 47 H 6.780830 10.862121 14.484285 8.413343 9.692291 48 H 7.109437 9.856205 12.292655 6.110786 8.122986 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985047 2.255330 0.000000 9 N 7.602955 10.708613 12.824584 0.000000 10 C 3.191124 2.945124 4.383069 10.307876 0.000000 11 C 2.483664 4.439021 5.825764 10.025287 1.556553 12 C 3.571669 2.419602 3.596771 10.384744 1.549791 13 C 4.631379 3.311420 4.125779 11.733301 1.531780 14 C 3.005307 5.365017 6.865208 10.069470 2.546771 15 C 1.297557 4.891399 6.464123 8.861604 2.529176 16 C 5.501062 4.152139 4.297598 12.858763 2.570172 17 C 5.440751 3.592340 4.418370 12.084938 2.544919 18 C 1.375819 5.982483 7.793492 6.859209 4.382319 19 C 6.832180 5.042023 4.744575 14.146507 3.860739 20 C 6.783100 4.579560 4.853638 13.434256 3.840023 21 C 6.065248 2.199277 1.324105 12.360326 3.507253 22 C 2.314948 6.420909 7.942952 7.768042 4.753042 23 C 7.360782 5.196082 4.986794 14.384179 4.326846 24 C 2.448970 6.709133 8.678068 5.391744 5.484666 25 C 6.430840 1.323535 1.353611 11.832561 4.039365 26 C 3.734747 7.909719 9.799015 4.832230 6.781629 27 C 2.827975 6.495371 8.631489 4.832498 5.530236 28 C 4.870162 8.771618 10.742752 3.509812 7.876582 29 C 4.212084 7.515433 9.685254 3.509885 6.823802 30 C 5.063464 8.597899 10.693293 2.592093 7.897530 31 C 6.457866 9.732502 11.845266 1.163531 9.213753 32 H 3.327936 4.925426 5.933478 10.929981 2.141522 33 H 2.999036 2.717506 4.209074 9.417915 2.165550 34 H 4.022440 3.298834 3.917536 11.047850 2.202770 35 H 2.764327 5.292282 7.051376 9.268680 2.819045 36 H 4.039498 5.460167 6.747515 11.021510 2.763134 37 H 3.252197 6.374546 7.830128 10.137883 3.497058 38 H 3.752269 1.945371 4.033810 9.614917 1.929741 39 H 5.198973 3.496372 4.752036 11.357762 2.709137 40 H 7.576611 5.867038 5.273909 15.005176 4.724270 41 H 7.518786 5.168992 5.457157 13.820708 4.711580 42 H 6.402821 3.227060 2.154164 12.972668 3.908192 43 H 3.358825 7.255786 8.682415 7.738197 5.766146 44 H 7.142338 2.102566 2.149661 12.019717 4.873402 45 H 4.093840 8.330771 10.071669 5.636196 7.082032 46 H 2.452244 5.727612 7.916796 5.653464 4.738212 47 H 5.836950 9.732983 11.645764 3.491019 8.861995 48 H 4.845886 7.644010 9.863146 3.491092 7.148443 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891949 3.854836 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827973 4.486772 17 C 3.560773 3.635429 1.395885 3.611163 4.890498 18 C 3.665163 4.403781 5.861125 4.277686 2.217222 19 C 4.445708 4.370805 2.449854 4.851787 5.829126 20 C 4.740600 4.792197 2.440261 4.674858 6.151835 21 C 4.803709 2.523871 3.402006 5.991537 5.400929 22 C 3.912917 4.503595 6.154384 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183455 6.522003 24 C 4.924504 5.527323 6.982493 5.318024 3.578016 25 C 5.570227 3.465678 4.006430 6.469721 6.135869 26 C 6.153943 6.679951 8.288191 6.583038 4.722113 27 C 5.200571 5.762609 6.971115 5.365760 4.115719 28 C 7.344182 7.806681 9.382512 7.655685 5.970252 29 C 6.562177 7.034736 8.236537 6.632453 5.501238 30 C 7.522262 7.964056 9.362695 7.679834 6.298477 31 C 8.895428 9.286760 10.656460 8.982917 7.708679 32 H 1.094787 2.806605 2.638569 2.154788 2.114117 33 H 2.845097 1.092474 3.455585 4.187909 2.617945 34 H 2.745378 1.088793 2.861092 4.219335 3.076712 35 H 2.163939 4.187558 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418203 2.703141 3.785982 3.728875 39 H 3.745763 3.881456 2.131142 3.614354 4.907269 40 H 5.161831 5.049958 3.426965 5.636671 6.479471 41 H 5.623756 5.704730 3.426533 5.379604 7.006920 42 H 4.969324 2.862407 3.711433 6.238338 5.568112 43 H 4.949668 5.363956 7.153197 5.830697 3.498211 44 H 6.419496 4.448425 4.798493 7.183218 6.978391 45 H 6.339642 6.866917 8.569959 6.883330 4.849160 46 H 4.546823 5.147777 6.111168 4.615944 3.708903 47 H 8.285535 8.718640 10.374661 8.627658 6.868261 48 H 7.027459 7.462304 8.476180 6.967875 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786130 7.983471 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439582 4.090591 6.840104 4.147093 4.710092 22 C 6.648422 7.243112 1.373371 8.011248 8.523772 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709656 1.467740 9.232264 9.085486 25 C 4.602662 4.080868 7.279436 5.197970 4.728868 26 C 9.106535 9.076494 2.508205 10.473306 10.449352 27 C 8.053274 7.460672 2.478545 9.350379 8.835405 28 C 10.292856 10.057036 3.777479 11.649389 11.439943 29 C 9.369551 8.619358 3.758526 10.646394 9.979761 30 C 10.413992 9.856069 4.267157 11.731390 11.230697 31 C 11.753574 11.064911 5.695692 13.054040 12.426614 32 H 2.755107 3.856809 4.315358 3.989106 4.830078 33 H 4.123332 4.468719 3.612508 5.446813 5.718654 34 H 2.909210 4.161338 4.713279 4.189207 5.156160 35 H 4.551093 3.809518 4.075131 5.572793 4.968531 36 H 3.362497 2.986331 5.339819 4.149279 3.837067 37 H 4.553005 4.616683 4.323592 5.522058 5.572666 38 H 3.982395 2.866322 4.858349 5.029645 4.178771 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154291 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347716 4.591191 7.109609 3.980429 5.090109 43 H 7.567215 8.278965 2.219677 8.921798 9.548363 44 H 5.483432 4.605842 7.994878 5.958161 5.140197 45 H 9.245734 9.484181 2.740927 10.617964 10.833674 46 H 7.274394 6.487867 2.665989 8.525306 7.850748 47 H 11.234241 11.094222 4.655314 12.600599 12.476503 48 H 9.696823 8.688763 4.628169 10.915096 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853826 0.000000 23 C 4.711889 8.834999 0.000000 24 C 7.859910 2.536360 9.745297 0.000000 25 C 2.089800 7.649707 5.229700 8.000087 0.000000 26 C 8.956167 3.029971 11.059052 1.403609 9.169473 27 C 7.982717 3.768179 9.669794 1.403615 7.768179 28 C 10.003128 4.411596 12.148172 2.425137 10.004596 29 C 9.138531 4.951270 10.892316 2.425992 8.732591 30 C 10.088181 5.212570 12.075769 2.799652 9.808566 31 C 11.323490 6.617429 13.335115 4.228213 10.894380 32 H 4.797790 4.233791 4.856992 5.688928 5.924573 33 H 3.247337 3.775209 6.101400 4.630885 3.889929 34 H 2.645798 4.497226 5.139895 5.981294 4.132591 35 H 6.304745 4.871473 5.719491 4.864050 6.452099 36 H 5.961840 5.803190 4.323034 6.375247 6.415451 37 H 6.876156 4.697790 5.948928 5.370463 7.496869 38 H 3.671178 5.579696 5.076067 5.536371 3.129337 39 H 4.554647 7.206484 3.375042 7.309909 4.103674 40 H 4.637372 8.530629 2.164082 9.965341 5.932470 41 H 5.520204 9.390013 2.146713 9.746081 5.204381 42 H 1.080769 6.922289 4.803371 8.247430 3.149698 43 H 7.584228 1.081200 9.807880 2.945858 8.443374 44 H 3.135141 8.478651 5.778265 8.578741 1.081214 45 H 9.135271 2.738690 11.322554 2.164548 9.573070 46 H 7.324592 4.028948 8.748525 2.148134 7.000831 47 H 10.886053 5.076699 13.148451 3.409854 10.946983 48 H 9.440766 5.892828 11.027256 3.411061 8.805956 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134351 8.076458 7.512713 8.386274 33 H 5.731543 4.910520 6.825367 6.149744 7.007729 34 H 7.024392 6.427561 8.244163 7.740407 8.562645 35 H 6.187670 4.660757 7.125536 5.841385 6.979674 36 H 7.661087 6.340295 8.715447 7.574318 8.680293 37 H 6.510409 5.573891 7.606946 6.818157 7.743854 38 H 6.874752 5.163517 7.721823 6.239492 7.448184 39 H 8.704007 6.881461 9.575352 7.946202 9.241389 40 H 11.149888 10.190490 12.375368 11.514549 12.545507 41 H 11.133037 9.363878 12.047859 10.426332 11.729276 42 H 9.279028 8.530640 10.407929 9.744407 10.622066 43 H 2.927628 4.311125 4.259504 5.312226 5.292655 44 H 9.750800 8.196474 10.477634 9.042389 10.155633 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322576 3.301125 0.000000 34 H 9.925577 2.578088 1.778482 0.000000 35 H 8.218940 3.061666 4.289300 4.727586 0.000000 36 H 9.955204 2.501237 4.743044 4.520134 1.775669 37 H 9.049730 2.483912 4.905945 4.855761 1.774303 38 H 8.613344 4.033232 2.566558 3.473930 3.486809 39 H 10.381136 4.310104 4.507687 4.621379 3.490806 40 H 13.895150 4.521079 6.126002 4.662600 6.452908 41 H 12.859394 5.808306 6.570002 6.159628 5.525928 42 H 11.905203 4.726802 3.641129 2.544268 6.711846 43 H 6.626687 5.172364 4.590712 5.262722 5.934190 44 H 11.147116 6.857676 4.779879 5.184206 7.047452 45 H 4.583095 6.842691 5.943368 7.047395 6.647482 46 H 4.597680 5.562935 4.412221 5.915252 3.817462 47 H 2.673675 8.957271 7.720354 9.090150 8.141644 48 H 2.673386 8.041528 6.636323 8.266530 6.066364 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671950 2.394812 0.000000 40 H 4.961522 6.181011 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731745 2.501129 4.303173 42 H 6.195795 7.016032 4.496751 5.225015 4.233959 43 H 6.849209 5.674940 6.556677 8.261193 9.375907 44 H 7.091624 8.242646 3.648092 4.460374 6.723921 45 H 7.970089 6.712322 7.409547 9.223192 11.207073 46 H 5.513619 4.974525 4.242472 5.853892 9.416095 47 H 9.700356 8.515561 8.757396 10.637760 13.290275 48 H 7.821821 7.237759 6.324330 7.910283 11.839784 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432907 7.586901 0.000000 44 H 5.409555 4.166841 9.274840 0.000000 45 H 11.589672 9.337630 2.281344 10.236760 0.000000 46 H 8.334574 7.935150 4.777522 7.400612 4.298857 47 H 13.105026 11.246266 4.716266 11.429180 2.459481 48 H 10.351814 10.135742 6.332060 8.995419 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628064 0.0601894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1928113843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1385517586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-45610.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2510 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1336 232. Error on total polarization charges = 0.01040 SCF Done: E(RAPFD) = -1794.26257401 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001430 -0.000001813 -0.000001367 2 9 0.000000974 -0.000001159 0.000000924 3 9 -0.000000659 0.000000882 0.000002675 4 8 -0.000000551 0.000001005 0.000000750 5 7 0.000000421 -0.000000548 0.000001865 6 7 0.000000190 -0.000000098 -0.000001575 7 7 -0.000000151 0.000000354 0.000002707 8 7 0.000000021 -0.000000425 0.000004184 9 7 -0.000000712 0.000001244 -0.000003405 10 6 -0.000000189 0.000000039 0.000000463 11 6 0.000000005 -0.000000041 -0.000000504 12 6 0.000000338 -0.000000913 0.000001135 13 6 -0.000000352 0.000000308 0.000001388 14 6 -0.000000312 0.000000597 -0.000001348 15 6 0.000000426 -0.000000597 -0.000001162 16 6 0.000000411 -0.000000326 0.000001149 17 6 -0.000000722 0.000001081 0.000001687 18 6 0.000000504 -0.000000829 -0.000001782 19 6 0.000000168 -0.000000183 0.000001896 20 6 -0.000000883 0.000001353 0.000001905 21 6 0.000000539 -0.000000811 0.000003442 22 6 0.000001096 -0.000001445 -0.000001867 23 6 -0.000000750 0.000000669 0.000002201 24 6 0.000000292 -0.000000368 -0.000002134 25 6 0.000000171 -0.000000237 0.000003547 26 6 0.000000554 -0.000000740 -0.000002827 27 6 -0.000000345 0.000000560 -0.000001793 28 6 0.000000383 -0.000000247 -0.000003386 29 6 -0.000000339 0.000000975 -0.000002199 30 6 -0.000000230 0.000000490 -0.000002768 31 6 -0.000000963 0.000000779 -0.000002970 32 1 0.000000442 -0.000000749 -0.000000546 33 1 0.000000581 -0.000000783 0.000000848 34 1 0.000000968 -0.000001351 0.000001145 35 1 -0.000000782 0.000001008 -0.000001277 36 1 -0.000000575 0.000000833 -0.000000900 37 1 -0.000000197 0.000000317 -0.000002054 38 1 -0.000000529 0.000000757 0.000001303 39 1 -0.000001219 0.000001615 0.000001292 40 1 0.000000423 -0.000000675 0.000001944 41 1 -0.000001465 0.000002000 0.000002257 42 1 0.000001030 -0.000001576 0.000003110 43 1 0.000001458 -0.000002083 -0.000002206 44 1 -0.000000588 0.000000739 0.000004206 45 1 0.000001035 -0.000001382 -0.000002991 46 1 -0.000000724 0.000000896 -0.000001449 47 1 0.000000501 -0.000000706 -0.000003597 48 1 -0.000001123 0.000001581 -0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004206 RMS 0.000001458 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 0.000000097 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 2.41D-11 DEPred=-2.00D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00205 0.00298 0.00379 0.00420 0.00646 Eigenvalues --- 0.00688 0.01020 0.01276 0.01484 0.01554 Eigenvalues --- 0.01823 0.01907 0.01919 0.02050 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02222 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02451 Eigenvalues --- 0.02496 0.02517 0.02785 0.03374 0.04058 Eigenvalues --- 0.04921 0.05111 0.05347 0.05631 0.05661 Eigenvalues --- 0.05682 0.05982 0.06129 0.06587 0.06978 Eigenvalues --- 0.07842 0.08634 0.08770 0.09222 0.12466 Eigenvalues --- 0.13939 0.14893 0.15770 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16024 Eigenvalues --- 0.16093 0.16128 0.16209 0.16358 0.17206 Eigenvalues --- 0.17796 0.20345 0.20970 0.21850 0.22202 Eigenvalues --- 0.22545 0.22814 0.23158 0.23907 0.24270 Eigenvalues --- 0.24528 0.24802 0.24979 0.25009 0.25292 Eigenvalues --- 0.25497 0.25905 0.26284 0.26360 0.27646 Eigenvalues --- 0.28152 0.28758 0.30945 0.32131 0.32566 Eigenvalues --- 0.33188 0.33722 0.34203 0.34453 0.34470 Eigenvalues --- 0.34565 0.34750 0.34930 0.35181 0.35342 Eigenvalues --- 0.35386 0.35416 0.35473 0.35551 0.35581 Eigenvalues --- 0.35741 0.35917 0.35983 0.36250 0.36394 Eigenvalues --- 0.38022 0.41327 0.42057 0.42344 0.42584 Eigenvalues --- 0.43488 0.44651 0.45062 0.45851 0.46257 Eigenvalues --- 0.46585 0.47054 0.47361 0.47547 0.47912 Eigenvalues --- 0.49207 0.49426 0.49697 0.51580 0.52582 Eigenvalues --- 0.53711 0.54392 0.55789 0.57589 0.62448 Eigenvalues --- 0.63549 0.68532 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.25611908D-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= 2.04935273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30550 0.00000 0.00000 0.00000 0.00000 3.30550 R2 3.23623 -0.00000 0.00000 -0.00000 -0.00000 3.23623 R3 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.66290 -0.00000 0.00000 -0.00000 -0.00000 2.66290 R6 1.84559 -0.00000 0.00000 -0.00000 -0.00000 1.84559 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73024 -0.00000 0.00000 -0.00000 -0.00000 2.73024 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45203 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.59992 0.00000 0.00000 0.00000 0.00000 2.59992 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50112 R13 2.50220 -0.00000 0.00000 0.00000 0.00000 2.50220 R14 2.55795 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83989 0.00000 0.00000 0.00000 0.00000 2.83989 R21 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R22 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63690 -0.00000 0.00000 -0.00000 -0.00000 2.63690 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04912 -0.00000 0.00000 0.00000 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77363 0.00000 0.00000 -0.00000 -0.00000 2.77363 R34 2.62427 0.00000 0.00000 -0.00000 -0.00000 2.62427 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 0.00000 0.00000 0.00000 0.00000 2.62264 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 -0.00000 0.00000 -0.00000 -0.00000 2.65244 R41 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65197 R48 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65020 -0.00000 0.00000 -0.00000 -0.00000 2.65020 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69959 -0.00000 0.00000 -0.00000 -0.00000 2.69959 A1 1.56205 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.85977 0.00000 0.00000 0.00000 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-0.00000 -3.13172 D102 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02246 D103 0.00784 0.00000 0.00000 -0.00000 -0.00000 0.00784 D104 -3.12116 -0.00000 0.00000 -0.00001 -0.00001 -3.12117 D105 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D106 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D107 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D108 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00000 0.00001 0.00001 3.12493 D112 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13428 0.00000 0.00000 0.00000 0.00000 3.13429 D120 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D121 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.936388D-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(1,15) 1.7492 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7125 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3536 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3427 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4091 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3508 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4448 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3408 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2976 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3758 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3235 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3241 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3536 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1635 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5566 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5498 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5297 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5028 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0948 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0925 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0888 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3954 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3959 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0932 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3858 -DE/DX = 0.0 ! ! R30 R(17,20) 1.392 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0843 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3734 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4677 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3887 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0839 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3878 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0846 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0808 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0812 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4036 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4036 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3857 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0853 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3863 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0847 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4034 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0852 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4024 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0853 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4286 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4992 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.5572 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.842 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5877 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.8944 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0354 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6218 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5964 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6608 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9143 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.9221 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1618 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4121 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.7439 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2136 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5107 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4425 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3455 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2548 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9213 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.8612 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9626 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8606 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8535 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.012 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2425 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7457 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6766 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5748 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1965 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.4966 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1642 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.7733 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.658 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.502 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6559 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5277 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8137 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.284 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2227 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.4918 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1627 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.92 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9162 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7138 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8754 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4061 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3736 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9669 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6593 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.389 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5968 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0142 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3896 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.692 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9162 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0948 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8298 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0718 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.529 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4635 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0075 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7267 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3382 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9351 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7923 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.608 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5983 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7839 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3043 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.908 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8128 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8164 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3704 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.71 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3937 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8954 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6761 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.454 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8698 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0808 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9334 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9856 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0017 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9817 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2944 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.1332 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2486 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1187 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.4687 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -44.0319 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.8522 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.2386 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.7528 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9646 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.2065 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.6859 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.5605 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.2684 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -10.789 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1683 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.3271 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.5325 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9629 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2502 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.1556 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0522 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.2081 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.115 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4792 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0136 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5079 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.5549 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.86 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.6566 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.9751 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.5626 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.2961 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.6644 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 68.7979 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.977 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.3913 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.929 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.8383 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.3996 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.3089 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.293 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.469 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.4403 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.7654 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.0034 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.0873 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.1553 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.1956 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.2185 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.4307 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.7624 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.5884 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9294 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3088 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1883 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.3639 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.3979 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.5184 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8639 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8979 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9816 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.6692 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.6921 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.2084 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.4302 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.8962 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.7424 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.4193 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.1198 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.795 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2559 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.2466 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 1.1302 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1428 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4803 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7157 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1487 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1678 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6966 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0478 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9574 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6637 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3415 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1695 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1307 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3648 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0645 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -170.0401 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.0769 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 10.7948 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -169.0882 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9561 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0412 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0928 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9045 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8528 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1445 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1421 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8606 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.4343 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2868 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4492 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.8297 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5327 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2597 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3536 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.854 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2438 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8862 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0451 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.5973 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0543 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8162 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8435 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.027 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0628 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9053 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5815 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2611 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1569 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9994 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9718 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1293 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761751 -1.633117 2.627140 2 9 0 -3.562619 -1.017883 1.751503 3 9 0 -6.953654 -0.906185 -1.480704 4 8 0 -0.769906 0.275555 -1.203630 5 7 0 -2.138748 1.986181 0.763993 6 7 0 1.556315 -1.068443 0.257637 7 7 0 -1.855257 2.696687 -0.349365 8 7 0 -3.726385 3.486133 0.631537 9 7 0 8.613570 0.928095 -1.745834 10 6 0 -1.497814 -0.216164 -0.101789 11 6 0 -0.873092 -1.582562 0.305073 12 6 0 -1.381776 0.793730 1.068041 13 6 0 -2.971744 -0.418643 -0.466323 14 6 0 -0.802277 -2.536246 -0.888866 15 6 0 0.489298 -1.406000 0.914284 16 6 0 -3.934334 -0.803306 0.467789 17 6 0 -3.417790 -0.208302 -1.772193 18 6 0 2.655891 -0.964235 1.077973 19 6 0 -5.274497 -0.973796 0.158915 20 6 0 -4.752357 -0.368215 -2.134180 21 6 0 -3.260877 2.458880 1.325299 22 6 0 2.411827 -1.233728 2.402343 23 6 0 -5.660372 -0.748569 -1.155948 24 6 0 3.943023 -0.572128 0.491624 25 6 0 -2.836146 3.584632 -0.383370 26 6 0 5.139556 -0.645140 1.221758 27 6 0 3.982846 -0.109139 -0.832834 28 6 0 6.342451 -0.258839 0.652496 29 6 0 5.180361 0.278321 -1.413938 30 6 0 6.367813 0.206434 -0.671252 31 6 0 7.605535 0.604000 -1.263516 32 1 0 -1.531103 -2.008900 1.069151 33 1 0 -0.331257 1.063733 1.198446 34 1 0 -1.765296 0.383515 2.000837 35 1 0 -0.133750 -2.135241 -1.652107 36 1 0 -1.794006 -2.674816 -1.327435 37 1 0 -0.424509 -3.511287 -0.570392 38 1 0 -0.985366 1.225221 -1.278100 39 1 0 -2.686364 0.082955 -2.517841 40 1 0 -5.988727 -1.269225 0.918745 41 1 0 -5.088819 -0.202979 -3.151953 42 1 0 -3.686956 2.036002 2.224016 43 1 0 3.095119 -1.209377 3.239906 44 1 0 -2.900654 4.328064 -1.165784 45 1 0 5.137216 -1.017689 2.241094 46 1 0 3.057371 -0.055766 -1.396091 47 1 0 7.264107 -0.319652 1.222210 48 1 0 5.203997 0.638251 -2.437585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454821 0.000000 3 F 8.770991 4.686018 0.000000 4 O 4.545745 4.266736 6.301748 0.000000 5 N 4.998353 3.467994 6.048782 2.944742 0.000000 6 N 2.562173 5.332698 8.687217 3.058257 4.820851 7 N 5.869883 4.596386 6.344625 2.787406 1.350834 8 N 7.094542 4.644061 5.845450 4.734598 2.188148 9 N 9.345254 12.817089 15.677160 9.421752 11.091940 10 C 3.815816 2.888055 5.669543 1.409145 2.451672 11 C 2.840293 3.105572 6.373360 2.395711 3.814238 12 C 3.593756 2.916357 6.358588 2.409020 1.444781 13 C 4.998344 2.372124 4.137907 2.423556 2.826789 14 C 3.952736 4.110530 6.391151 2.829549 4.997043 15 C 1.749197 4.155671 7.834751 2.983082 4.293728 16 C 5.234940 1.353564 3.594927 3.737806 3.330631 17 C 6.233200 3.618401 3.615846 2.751122 3.589420 18 C 2.536747 6.255108 9.944524 4.298706 5.638448 19 C 6.554626 2.338548 2.347869 4.869163 4.354366 20 C 7.394291 4.115347 2.358422 4.140082 4.557799 21 C 5.883941 3.515761 5.730089 4.167412 1.340777 22 C 1.712541 6.013666 10.143844 5.040278 5.810313 23 C 7.505854 3.595326 1.342717 4.996775 4.854572 24 C 3.975753 7.623689 11.078774 5.079778 6.603564 25 C 7.016619 5.125290 6.190755 3.986498 2.087547 26 C 4.702805 8.726249 12.394240 6.453830 7.752877 27 C 4.966828 8.027369 10.984628 4.782690 6.664393 28 C 6.077177 9.994717 13.481692 7.369967 8.774012 29 C 6.285541 9.388283 12.191876 5.953983 7.824929 30 C 6.759532 10.294764 13.392335 7.157880 8.808462 31 C 8.184086 11.681117 14.638914 8.382092 10.048495 32 H 2.797449 2.361096 6.092767 3.311146 4.052533 33 H 3.241733 3.883387 7.410437 2.565854 2.075255 34 H 3.293180 2.292695 6.379930 3.357240 2.058588 35 H 4.400682 4.958849 6.931886 2.533331 5.181088 36 H 4.822416 3.918326 5.456512 3.125508 5.120333 37 H 3.893449 4.632061 7.088368 3.854928 5.911121 38 H 5.145233 4.566426 6.340694 0.976645 2.465663 39 H 6.426914 4.495215 4.501535 2.331750 3.833091 40 H 6.972803 2.577336 2.611558 5.841825 5.044201 41 H 8.346998 5.199734 2.600997 4.762139 5.369355 42 H 5.780652 3.092724 5.749150 4.832920 2.128638 43 H 2.449417 6.824770 11.106482 6.073587 6.613252 44 H 7.958340 6.126003 6.627470 4.578684 3.128731 45 H 4.435367 8.713600 12.651220 6.959360 8.009039 46 H 4.893291 7.393056 10.047437 3.846409 5.986247 47 H 6.780830 10.862121 14.484285 8.413343 9.692291 48 H 7.109437 9.856205 12.292655 6.110786 8.122986 6 7 8 9 10 6 N 0.000000 7 N 5.116979 0.000000 8 N 6.985047 2.255330 0.000000 9 N 7.602955 10.708613 12.824584 0.000000 10 C 3.191124 2.945124 4.383069 10.307876 0.000000 11 C 2.483664 4.439021 5.825764 10.025287 1.556553 12 C 3.571669 2.419602 3.596771 10.384744 1.549791 13 C 4.631379 3.311420 4.125779 11.733301 1.531780 14 C 3.005307 5.365017 6.865208 10.069470 2.546771 15 C 1.297557 4.891399 6.464123 8.861604 2.529176 16 C 5.501062 4.152139 4.297598 12.858763 2.570172 17 C 5.440751 3.592340 4.418370 12.084938 2.544919 18 C 1.375819 5.982483 7.793492 6.859209 4.382319 19 C 6.832180 5.042023 4.744575 14.146507 3.860739 20 C 6.783100 4.579560 4.853638 13.434256 3.840023 21 C 6.065248 2.199277 1.324105 12.360326 3.507253 22 C 2.314948 6.420909 7.942952 7.768042 4.753042 23 C 7.360782 5.196082 4.986794 14.384179 4.326846 24 C 2.448970 6.709133 8.678068 5.391744 5.484666 25 C 6.430840 1.323535 1.353611 11.832561 4.039365 26 C 3.734747 7.909719 9.799015 4.832230 6.781629 27 C 2.827975 6.495371 8.631489 4.832498 5.530236 28 C 4.870162 8.771618 10.742752 3.509812 7.876582 29 C 4.212084 7.515433 9.685254 3.509885 6.823802 30 C 5.063464 8.597899 10.693293 2.592093 7.897530 31 C 6.457866 9.732502 11.845266 1.163531 9.213753 32 H 3.327936 4.925426 5.933478 10.929981 2.141522 33 H 2.999036 2.717506 4.209074 9.417915 2.165550 34 H 4.022440 3.298834 3.917536 11.047850 2.202770 35 H 2.764327 5.292282 7.051376 9.268680 2.819045 36 H 4.039498 5.460167 6.747515 11.021510 2.763134 37 H 3.252197 6.374546 7.830128 10.137883 3.497058 38 H 3.752269 1.945371 4.033810 9.614917 1.929741 39 H 5.198973 3.496372 4.752036 11.357762 2.709137 40 H 7.576611 5.867038 5.273909 15.005176 4.724270 41 H 7.518786 5.168992 5.457157 13.820708 4.711580 42 H 6.402821 3.227060 2.154164 12.972668 3.908192 43 H 3.358825 7.255786 8.682415 7.738197 5.766146 44 H 7.142338 2.102566 2.149661 12.019717 4.873402 45 H 4.093840 8.330771 10.071669 5.636196 7.082032 46 H 2.452244 5.727612 7.916796 5.653464 4.738212 47 H 5.836950 9.732983 11.645764 3.491019 8.861995 48 H 4.845886 7.644010 9.863146 3.491092 7.148443 11 12 13 14 15 11 C 0.000000 12 C 2.547085 0.000000 13 C 2.520733 2.520341 0.000000 14 C 1.529712 3.905642 3.060943 0.000000 15 C 1.502804 2.891949 3.854836 2.489372 0.000000 16 C 3.163055 3.070241 1.395389 3.827973 4.486772 17 C 3.560773 3.635429 1.395885 3.611163 4.890498 18 C 3.665163 4.403781 5.861125 4.277686 2.217222 19 C 4.445708 4.370805 2.449854 4.851787 5.829126 20 C 4.740600 4.792197 2.440261 4.674858 6.151835 21 C 4.803709 2.523871 3.402006 5.991537 5.400929 22 C 3.912917 4.503595 6.154384 4.781116 2.437235 23 C 5.074266 5.062726 2.795202 5.183455 6.522003 24 C 4.924504 5.527323 6.982493 5.318024 3.578016 25 C 5.570227 3.465678 4.006430 6.469721 6.135869 26 C 6.153943 6.679951 8.288191 6.583038 4.722113 27 C 5.200571 5.762609 6.971115 5.365760 4.115719 28 C 7.344182 7.806681 9.382512 7.655685 5.970252 29 C 6.562177 7.034736 8.236537 6.632453 5.501238 30 C 7.522262 7.964056 9.362695 7.679834 6.298477 31 C 8.895428 9.286760 10.656460 8.982917 7.708679 32 H 1.094787 2.806605 2.638569 2.154788 2.114117 33 H 2.845097 1.092474 3.455585 4.187909 2.617945 34 H 2.745378 1.088793 2.861092 4.219335 3.076712 35 H 2.163939 4.187558 3.522357 1.090994 2.739771 36 H 2.169375 4.235452 2.686801 1.093193 3.442191 37 H 2.165098 4.704678 4.007952 1.093088 2.733412 38 H 3.225320 2.418203 2.703141 3.785982 3.728875 39 H 3.745763 3.881456 2.131142 3.614354 4.907269 40 H 5.161831 5.049958 3.426965 5.636671 6.479471 41 H 5.623756 5.704730 3.426533 5.379604 7.006920 42 H 4.969324 2.862407 3.711433 6.238338 5.568112 43 H 4.949668 5.363956 7.153197 5.830697 3.498211 44 H 6.419496 4.448425 4.798493 7.183218 6.978391 45 H 6.339642 6.866917 8.569959 6.883330 4.849160 46 H 4.546823 5.147777 6.111168 4.615944 3.708903 47 H 8.285535 8.718640 10.374661 8.627658 6.868261 48 H 7.027459 7.462304 8.476180 6.967875 6.135337 16 17 18 19 20 16 C 0.000000 17 C 2.374525 0.000000 18 C 6.620369 6.751627 0.000000 19 C 1.385823 2.786130 7.983471 0.000000 20 C 2.762012 1.392004 8.096623 2.428507 0.000000 21 C 3.439582 4.090591 6.840104 4.147093 4.710092 22 C 6.648422 7.243112 1.373371 8.011248 8.523772 23 C 2.370385 2.387639 8.613776 1.388702 1.387840 24 C 7.880784 7.709656 1.467740 9.232264 9.085486 25 C 4.602662 4.080868 7.279436 5.197970 4.728868 26 C 9.106535 9.076494 2.508205 10.473306 10.449352 27 C 8.053274 7.460672 2.478545 9.350379 8.835405 28 C 10.292856 10.057036 3.777479 11.649389 11.439943 29 C 9.369551 8.619358 3.758526 10.646394 9.979761 30 C 10.413992 9.856069 4.267157 11.731390 11.230697 31 C 11.753574 11.064911 5.695692 13.054040 12.426614 32 H 2.755107 3.856809 4.315358 3.989106 4.830078 33 H 4.123332 4.468719 3.612508 5.446813 5.718654 34 H 2.909210 4.161338 4.713279 4.189207 5.156160 35 H 4.551093 3.809518 4.075131 5.572793 4.968531 36 H 3.362497 2.986331 5.339819 4.149279 3.837067 37 H 4.553005 4.616683 4.323592 5.522058 5.572666 38 H 3.982395 2.866322 4.858349 5.029645 4.178771 39 H 3.355127 1.084346 6.524275 3.870423 2.149203 40 H 2.154291 3.869938 8.651462 1.083857 3.414789 41 H 3.846526 2.167050 8.857331 3.404480 1.084606 42 H 3.347716 4.591191 7.109609 3.980429 5.090109 43 H 7.567215 8.278965 2.219677 8.921798 9.548363 44 H 5.483432 4.605842 7.994878 5.958161 5.140197 45 H 9.245734 9.484181 2.740927 10.617964 10.833674 46 H 7.274394 6.487867 2.665989 8.525306 7.850748 47 H 11.234241 11.094222 4.655314 12.600599 12.476503 48 H 9.696823 8.688763 4.628169 10.915096 10.011693 21 22 23 24 25 21 C 0.000000 22 C 6.853826 0.000000 23 C 4.711889 8.834999 0.000000 24 C 7.859910 2.536360 9.745297 0.000000 25 C 2.089800 7.649707 5.229700 8.000087 0.000000 26 C 8.956167 3.029971 11.059052 1.403609 9.169473 27 C 7.982717 3.768179 9.669794 1.403615 7.768179 28 C 10.003128 4.411596 12.148172 2.425137 10.004596 29 C 9.138531 4.951270 10.892316 2.425992 8.732591 30 C 10.088181 5.212570 12.075769 2.799652 9.808566 31 C 11.323490 6.617429 13.335115 4.228213 10.894380 32 H 4.797790 4.233791 4.856992 5.688928 5.924573 33 H 3.247337 3.775209 6.101400 4.630885 3.889929 34 H 2.645798 4.497226 5.139895 5.981294 4.132591 35 H 6.304745 4.871473 5.719491 4.864050 6.452099 36 H 5.961840 5.803190 4.323034 6.375247 6.415451 37 H 6.876156 4.697790 5.948928 5.370463 7.496869 38 H 3.671178 5.579696 5.076067 5.536371 3.129337 39 H 4.554647 7.206484 3.375042 7.309909 4.103674 40 H 4.637372 8.530629 2.164082 9.965341 5.932470 41 H 5.520204 9.390013 2.146713 9.746081 5.204381 42 H 1.080769 6.922289 4.803371 8.247430 3.149698 43 H 7.584228 1.081200 9.807880 2.945858 8.443374 44 H 3.135141 8.478651 5.778265 8.578741 1.081214 45 H 9.135271 2.738690 11.322554 2.164548 9.573070 46 H 7.324592 4.028948 8.748525 2.148134 7.000831 47 H 10.886053 5.076699 13.148451 3.409854 10.946983 48 H 9.440766 5.892828 11.027256 3.411061 8.805956 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385729 2.792196 0.000000 29 C 2.793088 1.386308 2.430874 0.000000 30 C 2.411904 2.411175 1.403364 1.402425 0.000000 31 C 3.717255 3.717247 2.451728 2.451563 1.428562 32 H 6.810347 6.134351 8.076458 7.512713 8.386274 33 H 5.731543 4.910520 6.825367 6.149744 7.007729 34 H 7.024392 6.427561 8.244163 7.740407 8.562645 35 H 6.187670 4.660757 7.125536 5.841385 6.979674 36 H 7.661087 6.340295 8.715447 7.574318 8.680293 37 H 6.510409 5.573891 7.606946 6.818157 7.743854 38 H 6.874752 5.163517 7.721823 6.239492 7.448184 39 H 8.704007 6.881461 9.575352 7.946202 9.241389 40 H 11.149888 10.190490 12.375368 11.514549 12.545507 41 H 11.133037 9.363878 12.047859 10.426332 11.729276 42 H 9.279028 8.530640 10.407929 9.744407 10.622066 43 H 2.927628 4.311125 4.259504 5.312226 5.292655 44 H 9.750800 8.196474 10.477634 9.042389 10.155633 45 H 1.085285 3.406915 2.133562 3.878242 3.390369 46 H 3.396468 1.084717 3.876816 2.149190 3.398996 47 H 2.149339 3.877396 1.085229 3.413041 2.159932 48 H 3.878406 2.150587 3.413129 1.085338 2.158904 31 32 33 34 35 31 C 0.000000 32 H 9.785025 0.000000 33 H 8.322576 3.301125 0.000000 34 H 9.925577 2.578088 1.778482 0.000000 35 H 8.218940 3.061666 4.289300 4.727586 0.000000 36 H 9.955204 2.501237 4.743044 4.520134 1.775669 37 H 9.049730 2.483912 4.905945 4.855761 1.774303 38 H 8.613344 4.033232 2.566558 3.473930 3.486809 39 H 10.381136 4.310104 4.507687 4.621379 3.490806 40 H 13.895150 4.521079 6.126002 4.662600 6.452908 41 H 12.859394 5.808306 6.570002 6.159628 5.525928 42 H 11.905203 4.726802 3.641129 2.544268 6.711846 43 H 6.626687 5.172364 4.590712 5.262722 5.934190 44 H 11.147116 6.857676 4.779879 5.184206 7.047452 45 H 4.583095 6.842691 5.943368 7.047395 6.647482 46 H 4.597680 5.562935 4.412221 5.915252 3.817462 47 H 2.673675 8.957271 7.720354 9.090150 8.141644 48 H 2.673386 8.041528 6.636323 8.266530 6.066364 36 37 38 39 40 36 H 0.000000 37 H 1.774351 0.000000 38 H 3.983293 4.821818 0.000000 39 H 3.133475 4.671950 2.394812 0.000000 40 H 4.961522 6.181011 6.006831 4.954202 0.000000 41 H 4.504957 6.274165 4.731745 2.501129 4.303173 42 H 6.195795 7.016032 4.496751 5.225015 4.233959 43 H 6.849209 5.674940 6.556677 8.261193 9.375907 44 H 7.091624 8.242646 3.648092 4.460374 6.723921 45 H 7.970089 6.712322 7.409547 9.223192 11.207073 46 H 5.513619 4.974525 4.242472 5.853892 9.416095 47 H 9.700356 8.515561 8.757396 10.637760 13.290275 48 H 7.821821 7.237759 6.324330 7.910283 11.839784 41 42 43 44 45 41 H 0.000000 42 H 5.989933 0.000000 43 H 10.432907 7.586901 0.000000 44 H 5.409555 4.166841 9.274840 0.000000 45 H 11.589672 9.337630 2.281344 10.236760 0.000000 46 H 8.334574 7.935150 4.777522 7.400612 4.298857 47 H 13.105026 11.246266 4.716266 11.429180 2.459481 48 H 10.351814 10.135742 6.332060 8.995419 4.963530 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484828 4.307636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0628064 0.0601894 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01068 -24.77626 -24.76543 -19.19568 -14.47497 Alpha occ. eigenvalues -- -14.41159 -14.38020 -14.37869 -14.37419 -10.31561 Alpha occ. eigenvalues -- -10.31189 -10.30015 -10.28990 -10.28788 -10.27049 Alpha occ. eigenvalues -- -10.26765 -10.26470 -10.26397 -10.26340 -10.25489 Alpha occ. eigenvalues -- -10.24968 -10.24309 -10.24247 -10.24163 -10.23773 Alpha occ. eigenvalues -- -10.23461 -10.23407 -10.23293 -10.23056 -10.22743 Alpha occ. eigenvalues -- -10.20291 -8.02710 -5.97352 -5.96987 -5.96725 Alpha occ. eigenvalues -- -1.26104 -1.25337 -1.12157 -1.05891 -0.99989 Alpha occ. eigenvalues -- -0.93910 -0.93369 -0.89948 -0.89845 -0.87643 Alpha occ. eigenvalues -- -0.84586 -0.82803 -0.81779 -0.79042 -0.78396 Alpha occ. eigenvalues -- -0.78263 -0.76345 -0.74638 -0.69006 -0.67421 Alpha occ. eigenvalues -- -0.65660 -0.65523 -0.65321 -0.64187 -0.62254 Alpha occ. eigenvalues -- -0.61530 -0.60357 -0.58146 -0.57422 -0.56156 Alpha occ. eigenvalues -- -0.55629 -0.55194 -0.53402 -0.53137 -0.51258 Alpha occ. eigenvalues -- -0.50887 -0.49810 -0.49138 -0.48780 -0.48044 Alpha occ. eigenvalues -- -0.47785 -0.46929 -0.46230 -0.45916 -0.45329 Alpha occ. eigenvalues -- -0.44907 -0.44683 -0.44472 -0.44251 -0.43609 Alpha occ. eigenvalues -- -0.42580 -0.41624 -0.41348 -0.40321 -0.40154 Alpha occ. eigenvalues -- -0.38824 -0.38613 -0.38191 -0.37800 -0.37435 Alpha occ. eigenvalues -- -0.37222 -0.37079 -0.36866 -0.36446 -0.35753 Alpha occ. eigenvalues -- -0.34698 -0.33814 -0.31572 -0.30885 -0.30452 Alpha occ. eigenvalues -- -0.30117 -0.29363 -0.28720 -0.28277 -0.28133 Alpha occ. eigenvalues -- -0.27304 -0.25926 -0.23853 Alpha virt. eigenvalues -- -0.06605 -0.03116 -0.01722 -0.01555 -0.00681 Alpha virt. eigenvalues -- -0.00325 0.01477 0.03117 0.03639 0.04251 Alpha virt. eigenvalues -- 0.08259 0.08954 0.10213 0.10666 0.10911 Alpha virt. eigenvalues -- 0.12558 0.12980 0.13295 0.13934 0.14591 Alpha virt. eigenvalues -- 0.14971 0.15381 0.15647 0.15849 0.16827 Alpha virt. eigenvalues -- 0.17365 0.17623 0.17633 0.18118 0.18502 Alpha virt. eigenvalues -- 0.18971 0.20012 0.20370 0.20883 0.21320 Alpha virt. eigenvalues -- 0.21828 0.22248 0.22648 0.23658 0.24504 Alpha virt. eigenvalues -- 0.25209 0.25412 0.26145 0.27014 0.27504 Alpha virt. eigenvalues -- 0.29059 0.30199 0.30405 0.30715 0.32385 Alpha virt. eigenvalues -- 0.33072 0.33648 0.34365 0.35484 0.36832 Alpha virt. eigenvalues -- 0.37906 0.38303 0.39087 0.40036 0.40502 Alpha virt. eigenvalues -- 0.43597 0.43765 0.44252 0.45402 0.48378 Alpha virt. eigenvalues -- 0.48852 0.50048 0.50403 0.51043 0.51936 Alpha virt. eigenvalues -- 0.51954 0.52183 0.52549 0.53442 0.54156 Alpha virt. eigenvalues -- 0.54260 0.54583 0.54920 0.55434 0.56308 Alpha virt. eigenvalues -- 0.56696 0.57571 0.57858 0.58449 0.58607 Alpha virt. eigenvalues -- 0.58667 0.59240 0.59569 0.59947 0.60359 Alpha virt. eigenvalues -- 0.61269 0.61424 0.62173 0.62275 0.63389 Alpha virt. eigenvalues -- 0.63815 0.64688 0.65268 0.65705 0.65798 Alpha virt. eigenvalues -- 0.65952 0.66404 0.66620 0.67266 0.67994 Alpha virt. eigenvalues -- 0.68940 0.70191 0.71226 0.72164 0.72826 Alpha virt. eigenvalues -- 0.72938 0.74110 0.74835 0.75020 0.76376 Alpha virt. eigenvalues -- 0.76975 0.77487 0.78454 0.78755 0.79110 Alpha virt. eigenvalues -- 0.79304 0.79883 0.80244 0.80982 0.81339 Alpha virt. eigenvalues -- 0.82102 0.82614 0.82926 0.83200 0.83910 Alpha virt. eigenvalues -- 0.84216 0.84484 0.84830 0.85961 0.86442 Alpha virt. eigenvalues -- 0.87092 0.87230 0.88252 0.88452 0.88748 Alpha virt. eigenvalues -- 0.89005 0.89814 0.90528 0.90639 0.91549 Alpha virt. eigenvalues -- 0.92223 0.93446 0.93842 0.95096 0.95748 Alpha virt. eigenvalues -- 0.95898 0.96924 0.98164 0.98396 0.99000 Alpha virt. eigenvalues -- 0.99974 1.00167 1.00821 1.02068 1.02782 Alpha virt. eigenvalues -- 1.04219 1.04802 1.05488 1.07393 1.09196 Alpha virt. eigenvalues -- 1.09788 1.11779 1.12705 1.13319 1.14073 Alpha virt. eigenvalues -- 1.15309 1.16113 1.16788 1.17166 1.17950 Alpha virt. eigenvalues -- 1.19177 1.19688 1.21233 1.21906 1.22272 Alpha virt. eigenvalues -- 1.23226 1.23602 1.24463 1.25440 1.27248 Alpha virt. eigenvalues -- 1.28073 1.28736 1.29606 1.30934 1.31508 Alpha virt. eigenvalues -- 1.32229 1.32710 1.34400 1.35106 1.36101 Alpha virt. eigenvalues -- 1.36719 1.37023 1.37328 1.37805 1.38190 Alpha virt. eigenvalues -- 1.38410 1.39175 1.39556 1.40173 1.41749 Alpha virt. eigenvalues -- 1.42974 1.43318 1.43420 1.44813 1.45429 Alpha virt. eigenvalues -- 1.46191 1.47680 1.48571 1.49319 1.50238 Alpha virt. eigenvalues -- 1.51549 1.52026 1.52270 1.53433 1.54295 Alpha virt. eigenvalues -- 1.57592 1.59310 1.61214 1.62453 1.63051 Alpha virt. eigenvalues -- 1.64506 1.66108 1.67659 1.68674 1.70510 Alpha virt. eigenvalues -- 1.72119 1.73244 1.74849 1.75075 1.75293 Alpha virt. eigenvalues -- 1.76405 1.76998 1.77282 1.78478 1.79740 Alpha virt. eigenvalues -- 1.80298 1.80650 1.80994 1.81505 1.81822 Alpha virt. eigenvalues -- 1.82438 1.83028 1.84953 1.85760 1.86115 Alpha virt. eigenvalues -- 1.87368 1.88362 1.89185 1.90128 1.91390 Alpha virt. eigenvalues -- 1.91628 1.92337 1.92722 1.93125 1.93252 Alpha virt. eigenvalues -- 1.93473 1.94059 1.95436 1.95878 1.96563 Alpha virt. eigenvalues -- 1.96775 1.97821 1.98062 1.98919 2.00342 Alpha virt. eigenvalues -- 2.00888 2.01180 2.02806 2.03969 2.05155 Alpha virt. eigenvalues -- 2.05307 2.06218 2.06465 2.06816 2.08334 Alpha virt. eigenvalues -- 2.08815 2.09734 2.10730 2.11302 2.12177 Alpha virt. eigenvalues -- 2.12428 2.13009 2.14884 2.15433 2.16093 Alpha virt. eigenvalues -- 2.18096 2.18888 2.20725 2.21948 2.22877 Alpha virt. 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-0.005752 0.000000 -0.010105 -0.010864 -0.000162 -0.000154 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005918 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363983 -0.000000 0.004592 0.000658 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005574 0.000000 -0.034154 -0.040765 0.002607 0.002835 25 C 0.000000 0.404212 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002407 -0.000000 0.374454 0.004521 -0.027378 0.000444 27 C -0.000180 0.000000 0.004513 0.375843 0.000513 -0.027781 28 C 0.000072 -0.000000 -0.032009 0.000410 0.379931 0.003819 29 C 0.000002 -0.000000 0.000477 -0.034020 0.003742 0.380650 30 C 0.000000 0.000000 0.003383 0.003616 -0.039370 -0.040279 31 C 0.000000 0.000000 -0.000196 -0.000182 -0.005265 -0.005420 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000024 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000172 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000099 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461661 -0.000000 0.002101 -0.000010 -0.000001 0.000000 44 H -0.000000 0.496016 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002101 -0.000000 0.530475 -0.000127 -0.004142 0.000014 46 H -0.000010 -0.000000 -0.000127 0.521329 0.000014 -0.004191 47 H -0.000001 0.000000 -0.004142 0.000014 0.515489 -0.000127 48 H 0.000000 0.000000 0.000014 -0.004191 -0.000127 0.517139 Mulliken charges: 1 1 S 0.308988 2 F -0.300911 3 F -0.298519 4 O -0.580411 5 N -0.281657 6 N -0.464784 7 N -0.327683 8 N -0.515755 9 N -0.540975 10 C 0.216804 11 C -0.151067 12 C -0.119923 13 C -0.012480 14 C -0.382465 15 C 0.036586 16 C 0.340730 17 C -0.151016 18 C 0.253044 19 C -0.240833 20 C -0.191870 21 C 0.273086 22 C -0.391340 23 C 0.360684 24 C 0.054325 25 C 0.208170 26 C -0.157345 27 C -0.147422 28 C -0.117817 29 C -0.112067 30 C 0.037545 31 C 0.280719 32 H 0.165367 33 H 0.198649 34 H 0.186133 35 H 0.161101 36 H 0.144717 37 H 0.146186 38 H 0.349530 39 H 0.162605 40 H 0.180701 41 H 0.167005 42 H 0.200201 43 H 0.203922 44 H 0.175985 45 H 0.160754 46 H 0.166667 47 H 0.173611 48 H 0.172523 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.308988 2 F -0.300911 3 F -0.298519 4 O -0.230881 5 N -0.281657 6 N -0.464784 7 N -0.327683 8 N -0.515755 9 N -0.540975 10 C 0.216804 11 C 0.014300 12 C 0.264859 13 C -0.012480 14 C 0.069540 15 C 0.036586 16 C 0.340730 17 C 0.011588 18 C 0.253044 19 C -0.060132 20 C -0.024865 21 C 0.473286 22 C -0.187417 23 C 0.360684 24 C 0.054325 25 C 0.384156 26 C 0.003409 27 C 0.019245 28 C 0.055794 29 C 0.060456 30 C 0.037545 31 C 0.280719 Electronic spatial extent (au): = 17230.9655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2733 Y= -3.2284 Z= 5.6008 Tot= 8.3426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.9746 YY= -189.2210 ZZ= -165.0494 XY= -4.0978 XZ= 26.7942 YZ= -6.0247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8929 YY= 12.8607 ZZ= 37.0323 XY= -4.0978 XZ= 26.7942 YZ= -6.0247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -606.3386 YYY= 15.0303 ZZZ= -35.1969 XYY= 8.6221 XXY= -146.5895 XXZ= 238.5345 XZZ= -33.1233 YZZ= 15.3605 YYZ= -33.7870 XYZ= 23.3193 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25468.1289 YYYY= -2720.8679 ZZZZ= -1968.7057 XXXY= -547.2910 XXXZ= 1763.8145 YYYX= 416.3972 YYYZ= 80.1861 ZZZX= 81.6708 ZZZY= 159.4325 XXYY= -3826.0378 XXZZ= -3410.1938 YYZZ= -782.0529 XXYZ= 91.6382 YYXZ= 60.8145 ZZXY= -22.3117 N-N= 3.111138551759D+03 E-N=-1.042240468899D+04 KE= 1.781275723835D+03 TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Jun 7 01:32:14 2023. Job cpu time: 1 days 17 hours 35 minutes 25.1 seconds. Elapsed time: 0 days 10 hours 24 minutes 53.5 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1